npm - aldehyde - Versions diffs - 0.2.258 → 0.2.259 - Mend

aldehyde 0.2.258 → 0.2.259

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package/dist/bundle.f6fe12d30504559f5f27.js DELETED Viewed

	@@ -1,2 +0,0 @@
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t=null;try{localStorage.setItem(n,JSON.stringify(e)),t=!0}catch(n){u.$yr.error("storage-ext.js::storage::setItem",n),t=!1}return t},pe=!1;function he(n){return{type:"TMPL_INIT",data:{lib:n}}}var fe=function(n,e,t){var r={ignoreChiralFlag:u.Vru.ignoreChiralFlag},o=new u.oJU(r).deserialize("alpha-D-Allopyranose\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 12 12 0 1 0 999 V2000\n -2.4110 3.5743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4110 1.6992 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2304 0.7587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -6.0499 1.6991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2360 3.5743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -6.8478 2.9800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3208 3.1152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3208 2.1638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2360 1.6991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1456 2.1636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1456 3.1151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.0499 3.5741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6 12 1 0 0 0\n 11 5 1 0 0 0\n 5 7 1 0 0 0\n 7 8 1 0 0 0\n 8 9 1 0 0 0\n 9 10 1 0 0 0\n 10 11 1 0 0 0\n 11 12 1 1 0 0\n 7 1 1 6 0 0\n 8 2 1 6 0 0\n 9 3 1 6 0 0\n 10 4 1 6 0 0\nM END\n> <group>\nalpha-D-Sugars\n\n> <atomid>\n0\n\n> <bondid>\n0\n\n$$$$\nalpha-D-Altropyranose\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 12 12 0 1 0 999 V2000\n -0.9910 2.2903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9910 0.7936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2875 0.0452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5799 0.7935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2834 2.2903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1462 1.8062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6372 1.9161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6372 1.1678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2834 0.7935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9337 1.1677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9337 1.9160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5799 2.2902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6 12 1 0 0 0\n 11 5 1 0 0 0\n 5 7 1 0 0 0\n 7 8 1 0 0 0\n 8 9 1 0 0 0\n 9 10 1 0 0 0\n 10 11 1 0 0 0\n 11 12 1 1 0 0\n 7 1 1 6 0 0\n 8 2 1 1 0 0\n 9 3 1 6 0 0\n 10 4 1 6 0 0\nM END\n> <group>\nalpha-D-Sugars\n\n> <atomid>\n0\n\n> <bondid>\n0\n\n$$$$\nalpha-D-Arabinofuranose\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 10 10 0 1 0 999 V2000\n -1.9332 3.1927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5926 1.1426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7765 1.1387 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7048 3.4871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -6.0588 2.4002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8825 2.8828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1801 1.9478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1909 1.9478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5142 2.8976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4573 3.1978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9 4 1 0 0 0\n 9 8 1 0 0 0\n 4 6 1 0 0 0\n 8 7 1 0 0 0\n 6 7 1 0 0 0\n 9 10 1 1 0 0\n 10 5 1 0 0 0\n 6 1 1 6 0 0\n 7 2 1 1 0 0\n 8 3 1 6 0 0\nM END\n> <group>\nalpha-D-Sugars\n\n> <atomid>\n0\n\n> <bondid>\n0\n\n$$$$\nalpha-D-Arabinopyranose\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 10 10 0 1 0 999 V2000\n 15.5611 -5.2999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 15.5611 -7.3001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 13.8228 -8.3002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 12.0958 -7.3001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 13.8228 -5.2999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 14.6920 -5.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.6920 -6.7999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.8228 -7.3001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.9648 -6.7999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.9648 -5.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5 10 1 0 0 0\n 10 9 1 0 0 0\n 9 8 1 0 0 0\n 8 7 1 0 0 0\n 7 6 1 0 0 0\n 6 5 1 0 0 0\n 6 1 1 6 0 0\n 7 2 1 1 0 0\n 8 3 1 6 0 0\n 9 4 1 6 0 0\nM END\n> <group>\nalpha-D-Sugars\n\n$$$$\nalpha-D-Erythrofuranose\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 8 8 0 1 0 999 V2000\n -2.3742 2.6418 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8682 1.1059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4960 1.1030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7013 2.8623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0854 2.4096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3125 1.7091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0613 1.7091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3035 2.4207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8 4 1 0 0 0\n 8 7 1 0 0 0\n 4 5 1 0 0 0\n 7 6 1 0 0 0\n 5 6 1 0 0 0\n 5 1 1 6 0 0\n 6 2 1 6 0 0\n 7 3 1 6 0 0\nM END\n> <group>\nalpha-D-Sugars\n\n> <atomid>\n0\n\n> <bondid>\n0\n\n$$$$\nalpha-D-Galactopyranose\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 12 12 0 1 0 999 V2000\n -1.5577 2.5236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5577 1.0270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8542 0.2785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1466 1.0269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8543 2.5236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7171 2.0395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2039 2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2039 1.4011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8543 1.0269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5004 1.4010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5004 2.1494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1466 2.5235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6 12 1 0 0 0\n 11 5 1 0 0 0\n 5 7 1 0 0 0\n 7 8 1 0 0 0\n 8 9 1 0 0 0\n 9 10 1 0 0 0\n 10 11 1 0 0 0\n 11 12 1 1 0 0\n 7 1 1 6 0 0\n 8 2 1 6 0 0\n 9 3 1 1 0 0\n 10 4 1 1 0 0\nM END\n> <group>\nalpha-D-Sugars\n\n$$$$\nalpha-D-Glucopyranose\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 12 12 0 1 0 999 V2000\n -2.1744 2.8153 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1744 1.3186 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4708 0.5702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7632 1.3185 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4709 2.8153 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3337 2.3312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8206 2.4411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8206 1.6928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4709 1.3185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1170 1.6927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1170 2.4410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7632 2.8152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6 12 1 0 0 0\n 11 5 1 0 0 0\n 5 7 1 0 0 0\n 7 8 1 0 0 0\n 8 9 1 0 0 0\n 9 10 1 0 0 0\n 10 11 1 0 0 0\n 11 12 1 1 0 0\n 7 1 1 6 0 0\n 8 2 1 6 0 0\n 9 3 1 1 0 0\n 10 4 1 6 0 0\nM END\n> <group>\nalpha-D-Sugars\n\n$$$$\nalpha-D-Gulopyranose\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 12 12 0 1 0 999 V2000\n -2.1119 2.8570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1119 1.3603 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4083 0.6119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7007 1.3602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4084 2.8570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2712 2.3728 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7581 2.4828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7581 1.7345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4084 1.3602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0545 1.7344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0545 2.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7007 2.8569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6 12 1 0 0 0\n 11 5 1 0 0 0\n 5 7 1 0 0 0\n 7 8 1 0 0 0\n 8 9 1 0 0 0\n 9 10 1 0 0 0\n 10 11 1 0 0 0\n 11 12 1 1 0 0\n 7 1 1 6 0 0\n 8 2 1 6 0 0\n 9 3 1 6 0 0\n 10 4 1 1 0 0\nM END\n> <group>\nalpha-D-Sugars\n\n$$$$\nalpha-D-Idopyranose\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 12 12 0 1 0 999 V2000\n -1.9244 2.7736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9244 1.2770 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2208 0.5285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5132 1.2769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2209 2.7736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0837 2.2895 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5706 2.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5706 1.6511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2209 1.2769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8670 1.6510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8670 2.3994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5132 2.7735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6 12 1 0 0 0\n 11 5 1 0 0 0\n 5 7 1 0 0 0\n 7 8 1 0 0 0\n 8 9 1 0 0 0\n 9 10 1 0 0 0\n 10 11 1 0 0 0\n 11 12 1 1 0 0\n 7 1 1 6 0 0\n 8 2 1 1 0 0\n 9 3 1 6 0 0\n 10 4 1 1 0 0\nM END\n> <group>\nalpha-D-Sugars\n\n$$$$\nalpha-D-Lyxofuranose\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 10 10 0 1 0 999 V2000\n -2.1148 2.9334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6088 1.3976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2406 1.3947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4419 3.1538 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2054 2.3397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8260 2.7012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0531 2.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8102 2.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0483 2.7122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7589 2.9371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9 4 1 0 0 0\n 9 8 1 0 0 0\n 4 6 1 0 0 0\n 8 7 1 0 0 0\n 6 7 1 0 0 0\n 9 10 1 1 0 0\n 10 5 1 0 0 0\n 6 1 1 6 0 0\n 7 2 1 1 0 0\n 8 3 1 1 0 0\nM END\n> <group>\nalpha-D-Sugars\n\n$$$$\nalpha-D-Lyxopyranose\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 10 10 0 1 0 999 V2000\n -2.4513 2.8153 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4513 1.3186 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7520 0.5702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0444 1.3185 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7521 2.8153 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1017 2.4411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1017 1.6928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7521 1.3185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3940 1.6927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3940 2.4410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10 5 1 0 0 0\n 5 6 1 0 0 0\n 6 7 1 0 0 0\n 7 8 1 0 0 0\n 8 9 1 0 0 0\n 9 10 1 0 0 0\n 6 1 1 6 0 0\n 7 2 1 1 0 0\n 8 3 1 1 0 0\n 9 4 1 6 0 0\nM END\n> <group>\nalpha-D-Sugars\n\n$$$$\nalpha-D-Mannopyranose\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 12 12 0 1 0 999 V2000\n -2.1577 2.8570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1577 1.3603 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4542 0.6119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7466 1.3602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4543 2.8570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3171 2.3728 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8039 2.4828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8039 1.7345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4543 1.3602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1004 1.7344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1004 2.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7466 2.8569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6 12 1 0 0 0\n 11 5 1 0 0 0\n 5 7 1 0 0 0\n 7 8 1 0 0 0\n 8 9 1 0 0 0\n 9 10 1 0 0 0\n 10 11 1 0 0 0\n 11 12 1 1 0 0\n 7 1 1 6 0 0\n 8 2 1 1 0 0\n 9 3 1 1 0 0\n 10 4 1 6 0 0\nM END\n> <group>\nalpha-D-Sugars\n\n$$$$\nalpha-D-Psicofuranose\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 12 12 0 1 0 999 V2000\n 15.0740 -8.2784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 14.3759 -8.9026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 13.7463 -10.3149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 11.5700 -10.3189 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 12.6353 -7.9706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 10.2665 -9.0586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 14.1656 -7.8559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.4589 -8.5718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.1574 -9.5078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.1460 -9.5078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.8298 -8.5571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.8731 -8.2544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11 5 1 0 0 0\n 11 10 1 0 0 0\n 5 8 1 0 0 0\n 10 9 1 0 0 0\n 8 9 1 0 0 0\n 8 7 1 1 0 0\n 7 1 1 0 0 0\n 11 12 1 1 0 0\n 12 6 1 0 0 0\n 10 4 1 6 0 0\n 9 3 1 6 0 0\n 8 2 1 6 0 0\nM END\n> <group>\nalpha-D-Sugars\n\n> <atomid>\n1\n\n> <bondid>\n0\n\n$$$$\nalpha-D-Ribofuranose\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 10 10 0 1 0 999 V2000\n -1.8940 2.7251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3879 1.1893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0198 1.1863 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2211 2.9455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9845 2.1313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6051 2.4928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8322 1.7924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5894 1.7924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8274 2.5039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5381 2.7288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9 4 1 0 0 0\n 9 8 1 0 0 0\n 4 6 1 0 0 0\n 8 7 1 0 0 0\n 6 7 1 0 0 0\n 9 10 1 1 0 0\n 10 5 1 0 0 0\n 6 1 1 6 0 0\n 7 2 1 6 0 0\n 8 3 1 6 0 0\nM END\n> <group>\nalpha-D-Sugars\n\n$$$$\nalpha-D-Ribopyranose\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 10 10 0 1 0 999 V2000\n -2.1138 2.8570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1138 1.3603 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4145 0.6119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7069 1.3602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4146 2.8570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7642 2.4828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7642 1.7345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4146 1.3602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0565 1.7344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0565 2.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10 5 1 0 0 0\n 5 6 1 0 0 0\n 6 7 1 0 0 0\n 7 8 1 0 0 0\n 8 9 1 0 0 0\n 9 10 1 0 0 0\n 6 1 1 6 0 0\n 7 2 1 6 0 0\n 8 3 1 6 0 0\n 9 4 1 6 0 0\nM END\n> <group>\nalpha-D-Sugars\n\n$$$$\nalpha-D-Sorbofuranose\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 12 12 0 1 0 999 V2000\n -1.6290 2.6125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1517 2.1450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6232 1.0874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2529 1.0845 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4552 2.8429 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2290 2.0282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3092 2.9289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8384 2.3927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0642 1.6918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8216 1.6918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0626 2.4037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7789 2.6304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11 5 1 0 0 0\n 11 10 1 0 0 0\n 5 8 1 0 0 0\n 10 9 1 0 0 0\n 8 9 1 0 0 0\n 8 7 1 0 0 0\n 7 1 1 0 0 0\n 11 12 1 1 0 0\n 12 6 1 0 0 0\n 10 4 1 1 0 0\n 9 3 1 6 0 0\n 8 2 1 6 0 0\nM END\n> <group>\nalpha-D-Sugars\n\n> <atomid>\n1\n\n> <bondid>\n0\n\n$$$$\nalpha-D-Tagatofuranose\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 12 12 0 1 0 999 V2000\n -1.3790 2.4875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9017 2.0200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3732 0.9624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0029 0.9595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2052 2.7179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9790 1.9032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0592 2.8039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5884 2.2677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8142 1.5668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5716 1.5668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8126 2.2787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5289 2.5054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11 5 1 0 0 0\n 11 10 1 0 0 0\n 5 8 1 0 0 0\n 10 9 1 0 0 0\n 8 9 1 0 0 0\n 8 7 1 0 0 0\n 7 1 1 0 0 0\n 11 12 1 1 0 0\n 12 6 1 0 0 0\n 10 4 1 1 0 0\n 9 3 1 1 0 0\n 8 2 1 6 0 0\nM END\n> <group>\nalpha-D-Sugars\n\n> <atomid>\n1\n\n> <bondid>\n0\n\n$$$$\nalpha-D-Talopyranose\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 12 12 0 1 0 999 V2000\n -1.9910 2.9403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9910 1.4436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2875 0.6952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5799 1.4435 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2834 2.9403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1462 2.4562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6372 2.5661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6372 1.8178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2834 1.4435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9337 1.8177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9337 2.5660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5799 2.9402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6 12 1 0 0 0\n 11 5 1 0 0 0\n 5 7 1 0 0 0\n 7 8 1 0 0 0\n 8 9 1 0 0 0\n 9 10 1 0 0 0\n 10 11 1 0 0 0\n 11 12 1 1 0 0\n 7 1 1 6 0 0\n 8 2 1 1 0 0\n 9 3 1 1 0 0\n 10 4 1 1 0 0\nM END\n> <group>\nalpha-D-Sugars\n\n> <atomid>\n0\n\n> <bondid>\n0\n\n$$$$\nalpha-D-Threofuranose\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 8 8 0 1 0 999 V2000\n -2.8117 2.6835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3057 1.1476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9335 1.1447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1388 2.9039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5229 2.4513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7458 1.7507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5029 1.7507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7410 2.4623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8 4 1 0 0 0\n 8 7 1 0 0 0\n 4 5 1 0 0 0\n 7 6 1 0 0 0\n 5 6 1 0 0 0\n 5 1 1 6 0 0\n 6 2 1 1 0 0\n 7 3 1 6 0 0\nM END\n> <group>\nalpha-D-Sugars\n\n$$$$\nalpha-D-Xylofuranose\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 10 10 0 1 0 999 V2000\n -2.1648 2.8084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6588 1.2726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2948 1.2697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4919 3.0288 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2554 2.2147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8760 2.5762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0989 1.8757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8560 1.8757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0983 2.5872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8048 2.8121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9 4 1 0 0 0\n 9 8 1 0 0 0\n 4 6 1 0 0 0\n 8 7 1 0 0 0\n 6 7 1 0 0 0\n 9 10 1 1 0 0\n 10 5 1 0 0 0\n 6 1 1 6 0 0\n 7 2 1 6 0 0\n 8 3 1 1 0 0\nM END\n> <group>\nalpha-D-Sugars\n\n$$$$\nalpha-D-Xylopyranose\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 10 10 0 1 0 999 V2000\n -2.5429 3.0236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5429 1.5270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8396 0.7785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1360 1.5270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8396 3.0236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1934 2.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1934 1.9012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8396 1.5270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4899 1.9012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4899 2.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5 10 1 0 0 0\n 10 9 1 0 0 0\n 9 8 1 0 0 0\n 8 7 1 0 0 0\n 7 6 1 0 0 0\n 6 5 1 0 0 0\n 6 1 1 6 0 0\n 7 2 1 6 0 0\n 8 3 1 1 0 0\n 9 4 1 6 0 0\nM END\n> <group>\nalpha-D-Sugars\n\n$$$$\nCyclopenta-1,3-diene\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 5 5 0 0 0 999 V2000\n 9.6696 -5.8045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.6696 -4.9328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.4243 -4.4955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.1804 -4.9328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.1804 -5.8045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0 0 0\n 2 3 1 0 0 0\n 3 4 1 0 0 0\n 4 5 2 0 0 0\n 1 5 1 0 0 0\nM END\n> <group>\nAromatics\n\n> <atomid>\n2\n\n> <bondid>\n1\n\n$$$$\n1H-indene\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 9 10 0 0 0 999 V2000\n 7.1899 -4.2253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1899 -5.2247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.0555 -5.7254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.9228 -5.2247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.9228 -4.2253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.0555 -3.7246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.8731 -5.5332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.4601 -4.7242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.8731 -3.9149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0\n 2 3 2 0 0 0\n 3 4 1 0 0 0\n 4 5 2 0 0 0\n 5 6 1 0 0 0\n 1 6 2 0 0 0\n 4 7 1 0 0 0\n 7 8 2 0 0 0\n 8 9 1 0 0 0\n 5 9 1 0 0 0\nM END\n> <group>\nAromatics\n\n> <atomid>\n6\n\n> <bondid>\n7\n\n$$$$\nNaphtalene\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 10 11 0 0 0 999 V2000\n 11.0090 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.1429 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.1429 -6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.0090 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.8751 -6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.8751 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.7410 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.7410 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.6071 -6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.6071 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0\n 1 6 2 0 0 0\n 2 3 2 0 0 0\n 3 4 1 0 0 0\n 4 5 2 0 0 0\n 7 6 1 0 0 0\n 5 6 1 0 0 0\n 5 8 1 0 0 0\n 7 10 2 0 0 0\n 8 9 2 0 0 0\n 9 10 1 0 0 0\nM END\n> <group>\nAromatics\n\n> <atomid>\n6\n\n> <bondid>\n10\n\n$$$$\nAzulene\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 10 11 0 0 0 999 V2000\n 12.4941 -7.5235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.2759 -5.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.4941 -5.2765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.5192 -5.4990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.0853 -6.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.5192 -7.3010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.2270 -5.5909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.2759 -6.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.2270 -7.2090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.8147 -6.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 8 2 0 0 0\n 1 6 1 0 0 0\n 2 3 1 0 0 0\n 3 4 2 0 0 0\n 4 5 1 0 0 0\n 5 6 2 0 0 0\n 7 2 2 0 0 0\n 7 10 1 0 0 0\n 8 9 1 0 0 0\n 9 10 2 0 0 0\n 2 8 1 0 0 0\nM END\n> <group>\nAromatics\n\n> <atomid>\n4\n\n> <bondid>\n4\n\n$$$$\nE-Stilbene\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 14 15 0 0 0 999 V2000\n 10.8250 -2.9010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.8250 -2.9010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.3250 -3.7670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.8249 -4.6330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.8249 -4.6330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.3250 -3.7669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.3250 -3.7669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.8250 -4.6330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.8250 -4.6330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.3250 -5.4990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 15.3250 -5.4990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 15.8250 -4.6330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 15.3250 -3.7669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.3250 -3.7669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0\n 1 6 2 0 0 0\n 2 3 2 0 0 0\n 3 4 1 0 0 0\n 4 5 2 0 0 0\n 5 6 1 0 0 0\n 6 7 1 0 0 0\n 7 8 2 0 0 0\n 8 9 1 0 0 0\n 14 9 1 0 0 0\n 10 9 2 0 0 0\n 10 11 1 0 0 0\n 11 12 2 0 0 0\n 12 13 1 0 0 0\n 13 14 2 0 0 0\nM END\n> <group>\nAromatics\n\n> <atomid>\n2\n\n> <bondid>\n3\n\n$$$$\nZ-Stilbene\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 14 15 0 0 0 999 V2000\n 12.3750 -3.8920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.3750 -3.8920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.8750 -4.7581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.3749 -5.6240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.3749 -5.6240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.8750 -4.7580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.8750 -3.0260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.8750 -3.0260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.3750 -3.8920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.8750 -4.7580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.3750 -5.6240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 15.3750 -5.6240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 15.8750 -4.7581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 15.3750 -3.8920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0\n 1 6 2 0 0 0\n 2 3 2 0 0 0\n 3 4 1 0 0 0\n 4 5 2 0 0 0\n 5 6 1 0 0 0\n 1 7 1 0 0 0\n 7 8 2 0 0 0\n 8 9 1 0 0 0\n 9 10 1 0 0 0\n 9 14 2 0 0 0\n 10 11 2 0 0 0\n 11 12 1 0 0 0\n 12 13 2 0 0 0\n 13 14 1 0 0 0\nM END\n> <group>\nAromatics\n\n> <atomid>\n3\n\n> <bondid>\n3\n\n$$$$\nAnthracene\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 14 16 0 0 0 999 V2000\n 8.0930 -3.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2269 -3.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2269 -4.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.0930 -5.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.9591 -4.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.9591 -3.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.8250 -3.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.8250 -5.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.6911 -4.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.6911 -3.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.5571 -3.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.5571 -5.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.4231 -4.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.4231 -3.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0\n 1 6 2 0 0 0\n 2 3 2 0 0 0\n 3 4 1 0 0 0\n 4 5 2 0 0 0\n 7 6 1 0 0 0\n 5 6 1 0 0 0\n 5 8 1 0 0 0\n 7 10 2 0 0 0\n 8 9 2 0 0 0\n 11 10 1 0 0 0\n 9 10 1 0 0 0\n 9 12 1 0 0 0\n 11 14 2 0 0 0\n 12 13 2 0 0 0\n 13 14 1 0 0 0\nM END\n> <group>\nAromatics\n\n> <atomid>\n10\n\n> <bondid>\n15\n\n$$$$\nPhenantrene\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 14 16 0 0 0 999 V2000\n 10.7760 -1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.9099 -2.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.9099 -3.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.7760 -3.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.6420 -3.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.6420 -2.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.5080 -1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.5080 -3.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.3740 -3.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.3740 -2.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.5080 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.3740 -5.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.2401 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.2401 -3.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0\n 1 6 2 0 0 0\n 2 3 2 0 0 0\n 3 4 1 0 0 0\n 4 5 2 0 0 0\n 7 6 1 0 0 0\n 5 6 1 0 0 0\n 5 8 1 0 0 0\n 7 10 2 0 0 0\n 9 10 1 0 0 0\n 8 11 2 0 0 0\n 8 9 1 0 0 0\n 9 14 2 0 0 0\n 11 12 1 0 0 0\n 12 13 2 0 0 0\n 13 14 1 0 0 0\nM END\n> <group>\nAromatics\n\n> <atomid>\n0\n\n> <bondid>\n0\n\n$$$$\nPyrene\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 16 19 0 0 0 999 V2000\n 13.2084 -1.8748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.2084 -2.8736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.0732 -3.3739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.9399 -2.8736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.9399 -1.8748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.0732 -1.3745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.0732 -4.3744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.9399 -4.8747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 15.8066 -4.3744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 15.8066 -3.3739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.3434 -3.3739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.3434 -4.3726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.2084 -4.8729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.2065 -5.8752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.0732 -6.3755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.9399 -5.8752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0 0 0\n 2 3 1 0 0 0\n 3 4 1 0 0 0\n 4 5 1 0 0 0\n 5 6 2 0 0 0\n 1 6 1 0 0 0\n 3 7 2 0 0 0\n 7 8 1 0 0 0\n 8 9 2 0 0 0\n 9 10 1 0 0 0\n 4 10 2 0 0 0\n 2 11 1 0 0 0\n 11 12 2 0 0 0\n 12 13 1 0 0 0\n 7 13 1 0 0 0\n 13 14 2 0 0 0\n 14 15 1 0 0 0\n 15 16 2 0 0 0\n 8 16 1 0 0 0\nM END\n> <group>\nAromatics\n\n> <atomid>\n10\n\n> <bondid>\n12\n\n$$$$\nTriphenylene\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 18 21 0 0 0 999 V2000\n 10.5140 -3.4503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.5140 -4.4497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.3807 -4.9503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.2474 -4.4497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.2474 -3.4503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.3807 -2.9497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.6491 -2.9516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7859 -3.4503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7859 -4.4497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.6491 -4.9467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.1141 -2.9497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.1141 -1.9486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.2474 -1.4481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.3807 -1.9486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.3807 -5.9514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.2474 -6.4519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.1141 -5.9514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.1141 -4.9503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0 0 0\n 2 3 1 0 0 0\n 3 4 2 0 0 0\n 4 5 1 0 0 0\n 5 6 2 0 0 0\n 1 6 1 0 0 0\n 1 7 1 0 0 0\n 7 8 2 0 0 0\n 8 9 1 0 0 0\n 9 10 2 0 0 0\n 2 10 1 0 0 0\n 5 11 1 0 0 0\n 11 12 2 0 0 0\n 12 13 1 0 0 0\n 13 14 2 0 0 0\n 6 14 1 0 0 0\n 3 15 1 0 0 0\n 15 16 2 0 0 0\n 16 17 1 0 0 0\n 17 18 2 0 0 0\n 4 18 1 0 0 0\nM END\n> <group>\nAromatics\n\n> <atomid>\n7\n\n> <bondid>\n8\n\n$$$$\nTriptycene\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 20 24 0 0 0 999 V2000\n 9.9580 -4.2298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.9460 -4.5458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.4637 -3.7684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.5123 -3.3051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.9580 -2.9407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.5123 -2.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.3265 -3.7665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.8129 -4.6117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.5262 -5.0982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.3987 -5.0982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.9317 -4.3228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.3151 -3.7665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4284 -3.6463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6530 -3.9370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1683 -4.6117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.0407 -4.9044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.5412 -1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.7350 -0.7404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.4524 -0.0018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.7528 -1.0796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0\n 2 3 2 0 0 0\n 3 4 1 0 0 0\n 1 5 1 0 0 0\n 5 6 2 0 0 0\n 4 6 1 0 0 0\n 4 7 1 0 0 0\n 1 8 1 0 0 0\n 7 8 2 0 0 0\n 8 9 1 0 0 0\n 9 10 2 0 0 0\n 10 11 1 0 0 0\n 11 12 2 0 0 0\n 7 12 1 0 0 0\n 3 13 1 0 0 0\n 13 14 2 0 0 0\n 14 15 1 0 0 0\n 15 16 2 0 0 0\n 2 16 1 0 0 0\n 5 17 1 0 0 0\n 17 18 2 0 0 0\n 18 19 1 0 0 0\n 19 20 2 0 0 0\n 6 20 1 0 0 0\nM END\n> <group>\nAromatics\n\n> <atomid>\n18\n\n> <bondid>\n21\n\n$$$$\n14-Annulene\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 14 14 0 0 0 999 V2000\n 12.0122 -0.7560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.1483 -1.2548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.1861 -2.2524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.8762 -2.2524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.8762 -1.2548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.3221 -2.7512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.3221 -3.7488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.1861 -4.2476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.9139 -4.2476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.7779 -3.7488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.7779 -2.7512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.1861 -5.2452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.0500 -5.7440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.9139 -5.2452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0\n 1 5 2 0 0 0\n 2 3 2 0 0 0\n 4 5 1 0 0 0\n 3 6 1 0 0 0\n 6 7 2 0 0 0\n 7 8 1 0 0 0\n 4 11 2 0 0 0\n 9 10 2 0 0 0\n 10 11 1 0 0 0\n 14 9 1 0 0 0\n 8 12 2 0 0 0\n 12 13 1 0 0 0\n 13 14 2 0 0 0\nM END\n> <group>\nAromatics\n\n> <atomid>\n0\n\n> <bondid>\n0\n\n$$$$\n18-Annulene\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 18 18 0 0 0 999 V2000\n 9.2590 6.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.3930 5.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.3930 4.7249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.1250 5.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.9910 6.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.8570 4.7249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.8570 5.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.8570 2.7249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.7230 3.2249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.7230 4.2249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.5270 4.2249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.5270 3.2249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.3930 2.7249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.3930 1.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2590 1.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.1250 1.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.9910 1.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.8570 1.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0 0 0\n 1 4 1 0 0 0\n 2 3 1 0 0 0\n 5 4 2 0 0 0\n 5 7 1 0 0 0\n 6 7 2 0 0 0\n 6 10 1 0 0 0\n 8 9 1 0 0 0\n 9 10 2 0 0 0\n 3 11 2 0 0 0\n 11 12 1 0 0 0\n 12 13 2 0 0 0\n 13 14 1 0 0 0\n 14 15 2 0 0 0\n 15 16 1 0 0 0\n 16 17 2 0 0 0\n 18 8 2 0 0 0\n 17 18 1 0 0 0\nM END\n> <group>\nAromatics\n\n> <atomid>\n0\n\n> <bondid>\n0\n\n$$$$\nPorphyrin\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 24 28 0 0 0 999 V2000\n 6.4862 -8.7407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1697 -9.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.0926 -8.9051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9419 -7.9790 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9418 -7.8094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1979 -4.4543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4907 -5.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9262 -6.0260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8876 -5.8394 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 8.0931 -4.8745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4706 -6.9575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.4476 -5.0593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.7641 -4.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.8408 -4.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.0279 -5.8563 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 10.9564 -5.9910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.9807 -4.4031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.8077 -9.3808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.4794 -8.6971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.0074 -7.7383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.0106 -7.9610 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 9.8407 -8.9255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.9886 -9.3966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.4636 -6.8782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0 0 0\n 2 3 1 0 0 0\n 3 4 2 0 0 0\n 4 5 1 0 0 0\n 1 5 1 0 0 0\n 5 11 2 0 0 0\n 3 23 1 0 0 0\n 6 7 1 0 0 0\n 7 8 2 0 0 0\n 8 9 1 0 0 0\n 9 10 1 0 0 0\n 6 10 2 0 0 0\n 10 17 1 0 0 0\n 8 11 1 0 0 0\n 12 13 2 0 0 0\n 13 14 1 0 0 0\n 14 15 1 0 0 0\n 15 16 2 0 0 0\n 12 16 1 0 0 0\n 16 24 1 0 0 0\n 14 17 2 0 0 0\n 18 19 2 0 0 0\n 19 20 1 0 0 0\n 20 21 1 0 0 0\n 21 22 1 0 0 0\n 18 22 1 0 0 0\n 22 23 2 0 0 0\n 20 24 2 0 0 0\nM END\n> <group>\nAromatics\n\n> <atomid>\n10\n\n> <bondid>\n0\n\n$$$$\nPhthalocyanine\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 40 48 0 0 0 999 V2000\n 13.9159 -3.5449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.8818 -3.2862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 15.5888 -3.9932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 15.3301 -4.9591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.3641 -5.2179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.9102 -6.1090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.3641 -7.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 13.9102 -7.8910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.3641 -8.7821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 15.3301 -9.0409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 15.5888 -10.0068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.8818 -10.7138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.9159 -10.4551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.6571 -9.4891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.7660 -9.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.9224 -8.0474 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 11.8750 -9.4891 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 10.9840 -9.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.0929 -9.4891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.8341 -10.4551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.8682 -10.7138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.1612 -10.0068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4199 -9.0409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.3859 -8.7821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.8398 -7.8910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.8276 -8.0474 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 9.3859 -7.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 9.8398 -6.1090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.3859 -5.2179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4199 -4.9591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.1612 -3.9932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.8682 -3.2862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.8341 -3.5449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.0929 -4.5109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.9840 -4.9648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.8276 -5.9526 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 11.8750 -4.5109 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 12.7660 -4.9648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.9224 -5.9526 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 13.6571 -4.5109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0 0 0\n 2 3 1 0 0 0\n 3 4 2 0 0 0\n 4 5 1 0 0 0\n 5 6 1 0 0 0\n 6 7 2 0 0 0\n 7 8 1 0 0 0\n 8 9 1 0 0 0\n 9 10 2 0 0 0\n 10 11 1 0 0 0\n 11 12 2 0 0 0\n 12 13 1 0 0 0\n 13 14 2 0 0 0\n 9 14 1 0 0 0\n 14 15 1 0 0 0\n 15 16 1 0 0 0\n 8 16 2 0 0 0\n 15 17 2 0 0 0\n 17 18 1 0 0 0\n 18 19 2 0 0 0\n 19 20 1 0 0 0\n 20 21 2 0 0 0\n 21 22 1 0 0 0\n 22 23 2 0 0 0\n 23 24 1 0 0 0\n 19 24 1 0 0 0\n 24 25 2 0 0 0\n 25 26 1 0 0 0\n 18 26 1 0 0 0\n 25 27 1 0 0 0\n 27 28 2 0 0 0\n 28 29 1 0 0 0\n 29 30 2 0 0 0\n 30 31 1 0 0 0\n 31 32 2 0 0 0\n 32 33 1 0 0 0\n 33 34 2 0 0 0\n 29 34 1 0 0 0\n 34 35 1 0 0 0\n 35 36 2 0 0 0\n 28 36 1 0 0 0\n 35 37 1 0 0 0\n 37 38 2 0 0 0\n 38 39 1 0 0 0\n 6 39 1 0 0 0\n 38 40 1 0 0 0\n 1 40 1 0 0 0\n 5 40 2 0 0 0\nM END\n> <group>\nAromatics\n\n> <atomid>\n1\n\n> <bondid>\n1\n\n$$$$\nC60\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 60 90 0 0 0 999 V2000\n 10.6305 -3.5766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.4365 -3.9614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.8444 -4.3823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.4219 -5.1354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.5101 -5.4043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.5398 -3.0034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.6243 -3.2605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.6091 -4.4876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.2501 -2.8842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.0714 -2.0421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.6279 -4.0284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.2354 -2.3806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.7973 -2.0263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4171 -1.3344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.9548 -0.9954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.1712 -1.3489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7491 -4.8573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3544 -3.6615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8607 -5.0368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0881 -2.6967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1915 -1.7391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6908 -3.7124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7895 -2.7961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5564 -1.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.2017 -6.7691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0400 -6.5817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.6031 -6.0138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3296 -5.6469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6757 -4.9394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1284 -6.8511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5026 -6.1740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7601 -5.1971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.6003 -5.9775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.1810 -6.7670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.8290 -5.6093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.0080 -7.1540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.3450 -7.2046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.7432 -6.4127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.1088 -6.4611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.8830 -6.8658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6700 -4.6243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0651 -5.8201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.2290 -6.1582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4556 -3.8184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6990 -2.2230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8777 -3.0652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8635 -4.2395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4704 -2.5910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.0974 -1.4308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.2911 -1.0460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1183 -1.4334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.6963 -2.1861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.5507 -3.3420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.9700 -2.5526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.2594 -1.6179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.4391 -3.1629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.0504 -5.3159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.2122 -5.5032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.9459 -4.5380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.6724 -4.1718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0 0 0\n 1 3 1 0 0 0\n 1 12 1 0 0 0\n 2 4 1 0 0 0\n 2 6 1 0 0 0\n 3 11 2 0 0 0\n 3 35 1 0 0 0\n 4 5 2 0 0 0\n 4 33 1 0 0 0\n 5 8 1 0 0 0\n 5 38 1 0 0 0\n 6 7 2 0 0 0\n 6 13 1 0 0 0\n 7 8 1 0 0 0\n 7 54 1 0 0 0\n 8 59 2 0 0 0\n 9 10 2 0 0 0\n 9 11 1 0 0 0\n 9 20 1 0 0 0\n 10 12 1 0 0 0\n 10 14 1 0 0 0\n 11 19 1 0 0 0\n 12 13 2 0 0 0\n 13 16 1 0 0 0\n 14 15 2 0 0 0\n 14 21 1 0 0 0\n 15 16 1 0 0 0\n 15 50 1 0 0 0\n 16 55 2 0 0 0\n 17 18 1 0 0 0\n 17 19 2 0 0 0\n 17 28 1 0 0 0\n 18 20 2 0 0 0\n 18 22 1 0 0 0\n 19 27 1 0 0 0\n 20 21 1 0 0 0\n 21 24 2 0 0 0\n 22 23 2 0 0 0\n 22 29 1 0 0 0\n 23 24 1 0 0 0\n 23 46 1 0 0 0\n 24 51 1 0 0 0\n 25 26 1 0 0 0\n 25 27 2 0 0 0\n 25 36 1 0 0 0\n 26 28 2 0 0 0\n 26 30 1 0 0 0\n 27 35 1 0 0 0\n 28 29 1 0 0 0\n 29 32 2 0 0 0\n 30 31 2 0 0 0\n 30 37 1 0 0 0\n 31 32 1 0 0 0\n 31 42 1 0 0 0\n 32 47 1 0 0 0\n 33 34 1 0 0 0\n 33 35 2 0 0 0\n 34 36 2 0 0 0\n 34 38 1 0 0 0\n 36 37 1 0 0 0\n 37 40 2 0 0 0\n 38 39 2 0 0 0\n 39 40 1 0 0 0\n 39 58 1 0 0 0\n 40 43 1 0 0 0\n 41 42 1 0 0 0\n 41 44 2 0 0 0\n 41 47 1 0 0 0\n 42 43 2 0 0 0\n 43 57 1 0 0 0\n 44 48 1 0 0 0\n 44 60 1 0 0 0\n 45 46 1 0 0 0\n 45 48 2 0 0 0\n 45 51 1 0 0 0\n 46 47 2 0 0 0\n 48 52 1 0 0 0\n 49 50 1 0 0 0\n 49 52 2 0 0 0\n 49 55 1 0 0 0\n 50 51 2 0 0 0\n 52 56 1 0 0 0\n 53 54 2 0 0 0\n 53 56 1 0 0 0\n 53 59 1 0 0 0\n 54 55 1 0 0 0\n 56 60 2 0 0 0\n 57 58 2 0 0 0\n 57 60 1 0 0 0\n 58 59 1 0 0 0\nM END\n> <group>\nAromatics\n\n$$$$\nC80\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 80120 0 0 0 999 V2000\n 11.8140 -5.2993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.5730 -4.2259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.3980 -3.2721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.3673 -3.9462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.8724 -5.9964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.8224 -5.9256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.6539 -5.6501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.4150 -4.6554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.9660 -2.7352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.7771 -1.7740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.0084 -2.0576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.3368 -0.7391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7715 -2.6933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.5128 -1.9058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.3575 -1.6935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.1355 -0.7057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8558 -5.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6671 -4.0943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4256 -3.8831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1773 -3.0904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.0790 -0.0605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.2783 -0.3987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.7476 -1.3746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.7551 -0.1728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.3396 0.4001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.9755 0.3491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.7881 0.5260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.0200 0.2821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.5229 -1.1994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.3638 -0.2680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.1415 -0.0029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7930 -0.0365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.6051 -0.9634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.0017 -1.9995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.6029 -2.1723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.2792 -3.0366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.3934 -0.9879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.8243 -2.2661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.5823 -2.0565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.0719 -3.0611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.3761 -0.1533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.5941 -0.4991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.4269 -0.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.8338 -1.4933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.0674 -4.1953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.5676 -4.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.3874 -3.3401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.7983 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.7257 -4.9518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.1077 -6.1472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.8850 -5.8828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.4555 -6.1137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.4785 -3.4557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.8925 -4.4562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.7361 -4.2450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.1144 -5.4440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.9102 -6.5496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.4615 -6.6760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.2725 -6.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2295 -6.4327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.1717 -6.0891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5034 -4.7749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.9729 -5.7514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4956 -5.9777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.2845 -3.4130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2423 -4.0913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.4737 -4.3745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.9139 -5.4101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.4340 -0.8503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.8516 -2.8767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.6760 -1.9226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.8824 -2.2021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1818 -1.9562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8621 -2.8099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6814 -1.7840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4502 -0.7879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6453 -5.1876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6473 -3.9782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2489 -4.1516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9708 -3.1150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0 0 0\n 1 5 1 0 0 0\n 1 48 1 0 0 0\n 2 3 1 0 0 0\n 2 4 1 0 0 0\n 3 11 2 0 0 0\n 3 47 1 0 0 0\n 4 8 2 0 0 0\n 4 9 1 0 0 0\n 5 7 2 0 0 0\n 5 59 1 0 0 0\n 6 7 1 0 0 0\n 6 17 2 0 0 0\n 6 60 1 0 0 0\n 7 8 1 0 0 0\n 8 19 1 0 0 0\n 9 10 2 0 0 0\n 9 13 1 0 0 0\n 10 11 1 0 0 0\n 10 12 1 0 0 0\n 11 23 1 0 0 0\n 12 16 2 0 0 0\n 12 21 1 0 0 0\n 13 15 2 0 0 0\n 13 19 1 0 0 0\n 14 15 1 0 0 0\n 14 20 2 0 0 0\n 14 29 1 0 0 0\n 15 16 1 0 0 0\n 16 31 1 0 0 0\n 17 18 1 0 0 0\n 17 77 1 0 0 0\n 18 19 2 0 0 0\n 18 20 1 0 0 0\n 20 80 1 0 0 0\n 21 22 2 0 0 0\n 21 25 1 0 0 0\n 22 23 1 0 0 0\n 22 24 1 0 0 0\n 23 35 2 0 0 0\n 24 28 2 0 0 0\n 24 33 1 0 0 0\n 25 27 1 0 0 0\n 25 31 2 0 0 0\n 26 27 2 0 0 0\n 26 32 1 0 0 0\n 26 41 1 0 0 0\n 27 28 1 0 0 0\n 28 43 1 0 0 0\n 29 30 2 0 0 0\n 29 73 1 0 0 0\n 30 31 1 0 0 0\n 30 32 1 0 0 0\n 32 76 2 0 0 0\n 33 34 2 0 0 0\n 33 37 1 0 0 0\n 34 35 1 0 0 0\n 34 36 1 0 0 0\n 35 47 1 0 0 0\n 36 40 1 0 0 0\n 36 45 2 0 0 0\n 37 39 2 0 0 0\n 37 43 1 0 0 0\n 38 39 1 0 0 0\n 38 44 2 0 0 0\n 38 53 1 0 0 0\n 39 40 1 0 0 0\n 40 55 2 0 0 0\n 41 42 1 0 0 0\n 41 69 2 0 0 0\n 42 43 2 0 0 0\n 42 44 1 0 0 0\n 44 72 1 0 0 0\n 45 46 1 0 0 0\n 45 49 1 0 0 0\n 46 47 2 0 0 0\n 46 48 1 0 0 0\n 48 52 2 0 0 0\n 49 51 2 0 0 0\n 49 55 1 0 0 0\n 50 51 1 0 0 0\n 50 56 1 0 0 0\n 50 57 2 0 0 0\n 51 52 1 0 0 0\n 52 59 1 0 0 0\n 53 54 2 0 0 0\n 53 65 1 0 0 0\n 54 55 1 0 0 0\n 54 56 1 0 0 0\n 56 68 2 0 0 0\n 57 58 1 0 0 0\n 57 61 1 0 0 0\n 58 59 2 0 0 0\n 58 60 1 0 0 0\n 60 64 2 0 0 0\n 61 63 2 0 0 0\n 61 68 1 0 0 0\n 62 63 1 0 0 0\n 62 66 1 0 0 0\n 62 78 2 0 0 0\n 63 64 1 0 0 0\n 64 77 1 0 0 0\n 65 67 2 0 0 0\n 65 72 1 0 0 0\n 66 67 1 0 0 0\n 66 70 2 0 0 0\n 67 68 1 0 0 0\n 69 71 1 0 0 0\n 69 76 1 0 0 0\n 70 71 1 0 0 0\n 70 74 1 0 0 0\n 71 72 2 0 0 0\n 73 75 1 0 0 0\n 73 80 2 0 0 0\n 74 75 2 0 0 0\n 74 78 1 0 0 0\n 75 76 1 0 0 0\n 77 79 2 0 0 0\n 78 79 1 0 0 0\n 79 80 1 0 0 0\nM END\n> <group>\nAromatics\n\n$$$$\nbeta-D-Allopyranose\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 12 12 0 1 0 999 V2000\n -1.8119 2.6861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8119 1.2770 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1792 0.5702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5466 1.2769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1834 2.6861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1462 2.2395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4956 2.3411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4956 1.6261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1834 1.2769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8670 1.6260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8670 2.3410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5466 2.6860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6 12 1 0 0 0\n 11 5 1 0 0 0\n 5 7 1 0 0 0\n 7 8 1 0 0 0\n 8 9 1 0 0 0\n 9 10 1 0 0 0\n 10 11 1 0 0 0\n 11 12 1 1 0 0\n 7 1 1 1 0 0\n 8 2 1 6 0 0\n 9 3 1 6 0 0\n 10 4 1 6 0 0\nM END\n> <group>\nbeta-D-Sugars\n\n> <atomid>\n0\n\n> <bondid>\n0\n\n$$$$\nbeta-D-Altropyranose\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 12 12 0 1 0 999 V2000\n -0.9910 2.2903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9910 0.7936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2875 0.0452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5799 0.7935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2834 2.2903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1462 1.8062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6372 1.9161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6372 1.1678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2834 0.7935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9337 1.1677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9337 1.9160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5799 2.2902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6 12 1 0 0 0\n 11 5 1 0 0 0\n 5 7 1 0 0 0\n 7 8 1 0 0 0\n 8 9 1 0 0 0\n 9 10 1 0 0 0\n 10 11 1 0 0 0\n 11 12 1 1 0 0\n 7 1 1 1 0 0\n 8 2 1 1 0 0\n 9 3 1 6 0 0\n 10 4 1 6 0 0\nM END\n> <group>\nbeta-D-Sugars\n\n> <atomid>\n0\n\n> <bondid>\n0\n\n$$$$\nbeta-D-Arabinofuranose\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 10 10 0 1 0 999 V2000\n -1.4482 2.3917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9421 0.8559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5781 0.8530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7753 2.6122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5387 1.7980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1593 2.1595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3822 1.4591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1394 1.4591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3816 2.1706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0881 2.3955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9 4 1 0 0 0\n 9 8 1 0 0 0\n 4 6 1 0 0 0\n 8 7 1 0 0 0\n 6 7 1 0 0 0\n 9 10 1 1 0 0\n 10 5 1 0 0 0\n 6 1 1 1 0 0\n 7 2 1 1 0 0\n 8 3 1 6 0 0\nM END\n> <group>\nbeta-D-Sugars\n\n> <atomid>\n0\n\n> <bondid>\n0\n\n$$$$\nbeta-D-Arabinopyranose\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 10 10 0 1 0 999 V2000\n 15.5611 -5.2999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 15.5611 -7.3001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 13.8228 -8.3002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 12.0958 -7.3001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 13.8228 -5.2999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 14.6920 -5.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.6920 -6.7999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.8228 -7.3001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.9648 -6.7999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.9648 -5.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5 10 1 0 0 0\n 10 9 1 0 0 0\n 9 8 1 0 0 0\n 8 7 1 0 0 0\n 7 6 1 0 0 0\n 6 5 1 0 0 0\n 6 1 1 1 0 0\n 7 2 1 1 0 0\n 8 3 1 6 0 0\n 9 4 1 6 0 0\nM END\n> <group>\nbeta-D-Sugars\n\n> <atomid>\n0\n\n> <bondid>\n0\n\n$$$$\nbeta-D-Erythrofuranose\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 8 8 0 1 0 999 V2000\n -2.3742 2.6418 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8682 1.1059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4960 1.1030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7013 2.8623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0854 2.4096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3125 1.7091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0613 1.7091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3035 2.4207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8 4 1 0 0 0\n 8 7 1 0 0 0\n 4 5 1 0 0 0\n 7 6 1 0 0 0\n 5 6 1 0 0 0\n 5 1 1 1 0 0\n 6 2 1 6 0 0\n 7 3 1 6 0 0\nM END\n> <group>\nbeta-D-Sugars\n\n> <atomid>\n0\n\n> <bondid>\n0\n\n$$$$\nbeta-D-Fructofuranose\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 12 12 0 1 0 999 V2000\n -1.6256 2.7205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1524 2.2530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6198 1.1954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2536 1.1925 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4559 2.9509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2256 2.1362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3100 3.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8350 2.5007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0608 1.8040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8182 1.8040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0592 2.5117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7755 2.7384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11 5 1 0 0 0\n 11 10 1 0 0 0\n 5 8 1 0 0 0\n 10 9 1 0 0 0\n 8 9 1 0 0 0\n 8 7 1 0 0 0\n 7 1 1 0 0 0\n 11 12 1 1 0 0\n 12 6 1 0 0 0\n 10 4 1 6 0 0\n 9 3 1 1 0 0\n 8 2 1 1 0 0\nM END\n> <group>\nbeta-D-Sugars\n\n> <atomid>\n1\n\n> <bondid>\n0\n\n$$$$\nbeta-D-Galactopyranose\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 12 12 0 1 0 999 V2000\n -1.5577 2.5236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5577 1.0270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8542 0.2785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1466 1.0269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8543 2.5236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7171 2.0395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2039 2.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2039 1.4011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8543 1.0269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5004 1.4010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5004 2.1494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1466 2.5235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6 12 1 0 0 0\n 11 5 1 0 0 0\n 5 7 1 0 0 0\n 7 8 1 0 0 0\n 8 9 1 0 0 0\n 9 10 1 0 0 0\n 10 11 1 0 0 0\n 11 12 1 1 0 0\n 7 1 1 1 0 0\n 8 2 1 6 0 0\n 9 3 1 1 0 0\n 10 4 1 1 0 0\nM END\n> <group>\nbeta-D-Sugars\n\n> <atomid>\n0\n\n> <bondid>\n0\n\n$$$$\nbeta-D-Glucopyranose\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 12 12 0 1 0 999 V2000\n -2.1744 2.8153 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1744 1.3186 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4708 0.5702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7632 1.3185 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4709 2.8153 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3337 2.3312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8206 2.4411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8206 1.6928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4709 1.3185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1170 1.6927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1170 2.4410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7632 2.8152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6 12 1 0 0 0\n 11 5 1 0 0 0\n 5 7 1 0 0 0\n 7 8 1 0 0 0\n 8 9 1 0 0 0\n 9 10 1 0 0 0\n 10 11 1 0 0 0\n 11 12 1 1 0 0\n 7 1 1 1 0 0\n 8 2 1 6 0 0\n 9 3 1 1 0 0\n 10 4 1 6 0 0\nM END\n> <group>\nbeta-D-Sugars\n\n> <atomid>\n0\n\n> <bondid>\n0\n\n$$$$\nbeta-D-Gulopyranose\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 12 12 0 1 0 999 V2000\n -2.1119 2.8570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1119 1.3603 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4083 0.6119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7007 1.3602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4084 2.8570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2712 2.3728 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7581 2.4828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7581 1.7345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4084 1.3602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0545 1.7344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0545 2.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7007 2.8569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6 12 1 0 0 0\n 11 5 1 0 0 0\n 5 7 1 0 0 0\n 7 8 1 0 0 0\n 8 9 1 0 0 0\n 9 10 1 0 0 0\n 10 11 1 0 0 0\n 11 12 1 1 0 0\n 7 1 1 1 0 0\n 8 2 1 6 0 0\n 9 3 1 6 0 0\n 10 4 1 1 0 0\nM END\n> <group>\nbeta-D-Sugars\n\n> <atomid>\n0\n\n> <bondid>\n0\n\n$$$$\nbeta-D-Idopyranose\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 12 12 0 1 0 999 V2000\n -1.9244 2.7736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9244 1.2770 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2208 0.5285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5132 1.2769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2209 2.7736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0837 2.2895 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5706 2.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5706 1.6511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2209 1.2769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8670 1.6510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8670 2.3994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5132 2.7735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6 12 1 0 0 0\n 11 5 1 0 0 0\n 5 7 1 0 0 0\n 7 8 1 0 0 0\n 8 9 1 0 0 0\n 9 10 1 0 0 0\n 10 11 1 0 0 0\n 11 12 1 1 0 0\n 7 1 1 1 0 0\n 8 2 1 1 0 0\n 9 3 1 6 0 0\n 10 4 1 1 0 0\nM END\n> <group>\nbeta-D-Sugars\n\n> <atomid>\n0\n\n> <bondid>\n0\n\n$$$$\nbeta-D-Lyxofuranose\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 10 10 0 1 0 999 V2000\n -2.1148 2.9334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6088 1.3976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2406 1.3947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4419 3.1538 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2054 2.3397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8260 2.7012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0531 2.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8102 2.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0483 2.7122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7589 2.9371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9 4 1 0 0 0\n 9 8 1 0 0 0\n 4 6 1 0 0 0\n 8 7 1 0 0 0\n 6 7 1 0 0 0\n 9 10 1 1 0 0\n 10 5 1 0 0 0\n 6 1 1 1 0 0\n 7 2 1 1 0 0\n 8 3 1 1 0 0\nM END\n> <group>\nbeta-D-Sugars\n\n> <atomid>\n0\n\n> <bondid>\n0\n\n$$$$\nbeta-D-Lyxopyranose\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 10 10 0 1 0 999 V2000\n -2.4513 2.8153 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4513 1.3186 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7520 0.5702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0444 1.3185 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7521 2.8153 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1017 2.4411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1017 1.6928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7521 1.3185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3940 1.6927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3940 2.4410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10 5 1 0 0 0\n 5 6 1 0 0 0\n 6 7 1 0 0 0\n 7 8 1 0 0 0\n 8 9 1 0 0 0\n 9 10 1 0 0 0\n 6 1 1 1 0 0\n 7 2 1 1 0 0\n 8 3 1 1 0 0\n 9 4 1 6 0 0\nM END\n> <group>\nbeta-D-Sugars\n\n> <atomid>\n0\n\n> <bondid>\n0\n\n$$$$\nbeta-D-Mannopyranose\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 12 12 0 1 0 999 V2000\n -2.1577 2.8570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1577 1.3603 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4542 0.6119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7466 1.3602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4543 2.8570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3171 2.3728 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8039 2.4828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8039 1.7345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4543 1.3602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1004 1.7344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1004 2.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7466 2.8569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6 12 1 0 0 0\n 11 5 1 0 0 0\n 5 7 1 0 0 0\n 7 8 1 0 0 0\n 8 9 1 0 0 0\n 9 10 1 0 0 0\n 10 11 1 0 0 0\n 11 12 1 1 0 0\n 7 1 1 1 0 0\n 8 2 1 1 0 0\n 9 3 1 1 0 0\n 10 4 1 6 0 0\nM END\n> <group>\nbeta-D-Sugars\n\n> <atomid>\n0\n\n> <bondid>\n0\n\n$$$$\nbeta-D-Psicofuranose\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 12 12 0 1 0 999 V2000\n 14.8241 -7.1535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 14.1260 -7.7777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 13.4964 -9.1900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 11.3201 -9.1940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 12.3854 -6.8457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 10.0166 -7.9337 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 13.9157 -6.7310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.2090 -7.4469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.9075 -8.3829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.8961 -8.3829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.5799 -7.4322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.6232 -7.1295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11 5 1 0 0 0\n 11 10 1 0 0 0\n 5 8 1 0 0 0\n 10 9 1 0 0 0\n 8 9 1 0 0 0\n 8 7 1 6 0 0\n 7 1 1 0 0 0\n 11 12 1 1 0 0\n 12 6 1 0 0 0\n 10 4 1 6 0 0\n 9 3 1 6 0 0\n 8 2 1 1 0 0\nM END\n> <group>\nbeta-D-Sugars\n\n> <atomid>\n1\n\n> <bondid>\n0\n\n$$$$\nbeta-D-Ribofuranose\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 10 10 0 1 0 999 V2000\n -1.8940 2.7251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3879 1.1893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0198 1.1863 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2211 2.9455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9845 2.1313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6051 2.4928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8322 1.7924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5894 1.7924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8274 2.5039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5381 2.7288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9 4 1 0 0 0\n 9 8 1 0 0 0\n 4 6 1 0 0 0\n 8 7 1 0 0 0\n 6 7 1 0 0 0\n 9 10 1 1 0 0\n 10 5 1 0 0 0\n 6 1 1 1 0 0\n 7 2 1 6 0 0\n 8 3 1 6 0 0\nM END\n> <group>\nbeta-D-Sugars\n\n> <atomid>\n0\n\n> <bondid>\n0\n\n$$$$\nbeta-D-Ribopyranose\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 10 10 0 1 0 999 V2000\n -2.1138 2.8570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1138 1.3603 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4145 0.6119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7069 1.3602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4146 2.8570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7642 2.4828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7642 1.7345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4146 1.3602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0565 1.7344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0565 2.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10 5 1 0 0 0\n 5 6 1 0 0 0\n 6 7 1 0 0 0\n 7 8 1 0 0 0\n 8 9 1 0 0 0\n 9 10 1 0 0 0\n 6 1 1 1 0 0\n 7 2 1 6 0 0\n 8 3 1 6 0 0\n 9 4 1 6 0 0\nM END\n> <group>\nbeta-D-Sugars\n\n> <atomid>\n0\n\n> <bondid>\n0\n\n$$$$\nbeta-D-Sorbofuranose\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 12 12 0 1 0 999 V2000\n -1.6290 2.6125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1517 2.1450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6232 1.0874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2529 1.0845 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4552 2.8429 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2290 2.0282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3092 2.9289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8384 2.3927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0642 1.6918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8216 1.6918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0626 2.4037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7789 2.6304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11 5 1 0 0 0\n 11 10 1 0 0 0\n 5 8 1 0 0 0\n 10 9 1 0 0 0\n 8 9 1 0 0 0\n 8 7 1 0 0 0\n 7 1 1 0 0 0\n 11 12 1 1 0 0\n 12 6 1 0 0 0\n 10 4 1 1 0 0\n 9 3 1 6 0 0\n 8 2 1 1 0 0\nM END\n> <group>\nbeta-D-Sugars\n\n> <atomid>\n1\n\n> <bondid>\n0\n\n$$$$\nbeta-D-Tagatofuranose\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 12 12 0 1 0 999 V2000\n -1.3790 2.4875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9017 2.0200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3732 0.9624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0029 0.9595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2052 2.7179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9790 1.9032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0592 2.8039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5884 2.2677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8142 1.5668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5716 1.5668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8126 2.2787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5289 2.5054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11 5 1 0 0 0\n 11 10 1 0 0 0\n 5 8 1 0 0 0\n 10 9 1 0 0 0\n 8 9 1 0 0 0\n 8 7 1 0 0 0\n 7 1 1 0 0 0\n 11 12 1 1 0 0\n 12 6 1 0 0 0\n 10 4 1 1 0 0\n 9 3 1 1 0 0\n 8 2 1 1 0 0\nM END\n> <group>\nbeta-D-Sugars\n\n> <atomid>\n1\n\n> <bondid>\n0\n\n$$$$\nbeta-D-Talopyranose\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 12 12 0 1 0 999 V2000\n -1.9910 2.9403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9910 1.4436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2875 0.6952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5799 1.4435 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2834 2.9403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1462 2.4562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6372 2.5661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6372 1.8178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2834 1.4435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9337 1.8177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9337 2.5660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5799 2.9402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6 12 1 0 0 0\n 11 5 1 0 0 0\n 5 7 1 0 0 0\n 7 8 1 0 0 0\n 8 9 1 0 0 0\n 9 10 1 0 0 0\n 10 11 1 0 0 0\n 11 12 1 1 0 0\n 7 1 1 1 0 0\n 8 2 1 1 0 0\n 9 3 1 1 0 0\n 10 4 1 1 0 0\nM END\n> <group>\nbeta-D-Sugars\n\n> <atomid>\n0\n\n> <bondid>\n0\n\n$$$$\nbeta-D-Threofuranose\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 8 8 0 1 0 999 V2000\n -2.8117 2.6835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3057 1.1476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9335 1.1447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1388 2.9039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5229 2.4513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7458 1.7507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5029 1.7507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7410 2.4623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8 4 1 0 0 0\n 8 7 1 0 0 0\n 4 5 1 0 0 0\n 7 6 1 0 0 0\n 5 6 1 0 0 0\n 5 1 1 1 0 0\n 6 2 1 1 0 0\n 7 3 1 6 0 0\nM END\n> <group>\nbeta-D-Sugars\n\n> <atomid>\n0\n\n> <bondid>\n0\n\n$$$$\nbeta-D-Xylofuranose\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 10 10 0 1 0 999 V2000\n -2.1648 2.8084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6588 1.2726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2948 1.2697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4919 3.0288 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2554 2.2147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8760 2.5762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0989 1.8757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8560 1.8757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0983 2.5872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8048 2.8121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9 4 1 0 0 0\n 9 8 1 0 0 0\n 4 6 1 0 0 0\n 8 7 1 0 0 0\n 6 7 1 0 0 0\n 9 10 1 1 0 0\n 10 5 1 0 0 0\n 6 1 1 1 0 0\n 7 2 1 6 0 0\n 8 3 1 1 0 0\nM END\n> <group>\nbeta-D-Sugars\n\n> <atomid>\n0\n\n> <bondid>\n0\n\n$$$$\nbeta-D-Xylopyranose\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 10 10 0 1 0 999 V2000\n -2.5429 3.0236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5429 1.5270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8396 0.7785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1360 1.5270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8396 3.0236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1934 2.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1934 1.9012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8396 1.5270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4899 1.9012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4899 2.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5 10 1 0 0 0\n 10 9 1 0 0 0\n 9 8 1 0 0 0\n 8 7 1 0 0 0\n 7 6 1 0 0 0\n 6 5 1 0 0 0\n 6 1 1 1 0 0\n 7 2 1 6 0 0\n 8 3 1 1 0 0\n 9 4 1 6 0 0\nM END\n> <group>\nbeta-D-Sugars\n\n> <atomid>\n0\n\n> <bondid>\n0\n\n$$$$\nBicyclo[1-1-1]pentane\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 5 6 0 0 0 999 V2000\n 9.8610 -7.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.4888 -6.4956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.5708 -7.8431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.8036 -8.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.9790 -7.8371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0\n 1 3 1 0 0 0\n 4 5 1 0 0 0\n 1 5 1 0 0 0\n 4 3 1 0 0 0\n 2 4 1 0 0 0\nM END\n> <group>\nBicycles\n\n> <atomid>\n2\n\n> <bondid>\n1\n\n$$$$\nBicyclo[2-1-1]hexane\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 6 7 0 0 0 999 V2000\n 9.7097 -6.3707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.3181 -5.6035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.4180 -6.7620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.6494 -7.1903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7820 -7.0146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.4069 -7.5965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0\n 1 3 1 0 0 0\n 3 6 1 0 0 0\n 4 5 1 0 0 0\n 4 6 1 0 0 0\n 1 5 1 0 0 0\n 2 4 1 0 0 0\nM END\n> <group>\nBicycles\n\n> <atomid>\n5\n\n> <bondid>\n2\n\n$$$$\nBicyclo[2-2-1]heptane\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 7 8 0 0 0 999 V2000\n 8.4502 -7.5691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.8558 -6.8358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.5667 -6.3361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.3112 -7.1358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.3890 -5.4309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.4498 -6.8526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.1221 -7.5469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0\n 2 3 1 0 0 0\n 1 4 1 0 0 0\n 4 5 1 0 0 0\n 5 3 1 0 0 0\n 3 6 1 0 0 0\n 6 7 1 0 0 0\n 7 4 1 0 0 0\nM END\n> <group>\nBicycles\n\n> <atomid>\n6\n\n> <bondid>\n6\n\n$$$$\nBicyclo[3-1-1]heptane\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 7 8 0 0 0 999 V2000\n 8.2782 -1.8550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.5291 -2.7952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.9238 -2.2925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7847 -2.2925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6209 -1.3393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.3670 -1.8368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6898 -3.1107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2 3 1 0 0 0\n 4 5 1 0 0 0\n 5 1 1 0 0 0\n 1 6 1 0 0 0\n 6 2 1 0 0 0\n 1 7 1 0 0 0\n 7 4 1 0 0 0\n 4 3 1 0 0 0\nM END\n> <group>\nBicycles\n\n> <atomid>\n1\n\n> <bondid>\n0\n\n$$$$\nBicyclo[2-2-2]octane\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 8 9 0 0 0 999 V2000\n 10.8583 -6.6275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.9678 -6.2148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.6767 -5.7197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.9692 -6.6418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.1340 -4.9791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.7980 -5.3243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.8417 -5.7430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.8429 -4.2582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0\n 1 3 1 0 0 0\n 2 4 1 0 0 0\n 3 6 1 0 0 0\n 4 7 1 0 0 0\n 5 8 1 0 0 0\n 6 7 1 0 0 0\n 6 8 1 0 0 0\n 5 2 1 0 0 0\nM END\n> <group>\nBicycles\n\n> <atomid>\n1\n\n> <bondid>\n1\n\n$$$$\nBicyclo[3-2-1]octane\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 8 9 0 0 0 999 V2000\n 9.0974 -5.5533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.4087 -6.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.7744 -6.0120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5802 -6.0120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4086 -5.0127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.2389 -5.5343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9413 -6.8873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7036 -6.4241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2 3 1 0 0 0\n 4 5 1 0 0 0\n 5 1 1 0 0 0\n 1 6 1 0 0 0\n 6 2 1 0 0 0\n 4 7 1 0 0 0\n 1 8 1 0 0 0\n 7 8 1 0 0 0\n 4 3 1 0 0 0\nM END\n> <group>\nBicycles\n\n> <atomid>\n1\n\n> <bondid>\n7\n\n$$$$\nBicyclo[4-1-1]octane\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 8 9 0 0 0 999 V2000\n 9.6925 -6.1684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.0458 -6.6931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.3397 -7.0141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.2905 -6.8428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9462 -6.3329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7017 -6.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.0038 -6.7634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.8230 -5.2859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2 3 1 0 0 0\n 3 4 1 0 0 0\n 4 5 1 0 0 0\n 5 6 1 0 0 0\n 6 1 1 0 0 0\n 7 2 1 0 0 0\n 8 1 1 0 0 0\n 1 7 1 0 0 0\n 8 2 1 0 0 0\nM END\n> <group>\nBicycles\n\n> <atomid>\n6\n\n> <bondid>\n2\n\n$$$$\nBicyclo[4-1-1]octane\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 8 9 0 0 0 999 V2000\n 10.2044 -7.1593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.5546 -7.6794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.4884 -7.4862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.8148 -7.8278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4736 -7.3223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2224 -6.9962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.3764 -8.1154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.3337 -6.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2 3 1 0 0 0\n 3 4 1 0 0 0\n 4 5 1 0 0 0\n 5 6 1 0 0 0\n 6 1 1 0 0 0\n 7 2 1 0 0 0\n 8 1 1 0 0 0\n 1 7 1 0 0 0\n 8 2 1 0 0 0\nM END\n> <group>\nBicycles\n\n> <atomid>\n6\n\n> <bondid>\n2\n\n$$$$\nBicyclo[3-2-2]nonane\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 9 10 0 0 0 999 V2000\n 8.9873 -5.7688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.9396 -4.7775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.9753 -6.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.0774 -6.2609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5071 -5.5836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.2317 -7.2365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8683 -7.2725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5608 -6.7770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.5275 -6.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0\n 1 3 1 0 0 0\n 1 4 1 0 0 0\n 2 5 1 0 0 0\n 3 6 1 0 0 0\n 4 7 1 0 0 0\n 5 8 1 0 0 0\n 6 9 1 0 0 0\n 7 8 1 0 0 0\n 8 9 1 0 0 0\nM END\n> <group>\nBicycles\n\n> <atomid>\n5\n\n> <bondid>\n5\n\n$$$$\nBicyclo[3-3-1]nonane\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 9 10 0 0 0 999 V2000\n 8.9718 -5.4180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8721 -5.4189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.4727 -5.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.5289 -7.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5522 -7.2536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.0453 -6.5586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7203 -6.3784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.3240 -5.8707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.6297 -4.8964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3 4 1 0 0 0\n 4 5 1 0 0 0\n 5 6 1 0 0 0\n 1 6 1 0 0 0\n 7 8 1 0 0 0\n 8 3 1 0 0 0\n 3 9 1 0 0 0\n 9 1 1 0 0 0\n 1 2 1 0 0 0\n 2 7 1 0 0 0\nM END\n> <group>\nBicycles\n\n> <atomid>\n4\n\n> <bondid>\n1\n\n$$$$\nBicyclo[4-2-1]nonane\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 9 10 0 0 0 999 V2000\n 9.1712 -6.4644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.1464 -6.2056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8839 -5.6171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.6571 -5.2966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.6761 -5.5501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.9410 -6.1453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.9661 -6.6742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.7138 -6.0100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.9410 -4.5758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0\n 2 3 1 0 0 0\n 3 4 1 0 0 0\n 4 5 1 0 0 0\n 6 1 1 0 0 0\n 6 7 1 0 0 0\n 8 5 1 0 0 0\n 6 9 1 0 0 0\n 9 5 1 0 0 0\n 8 7 1 0 0 0\nM END\n> <group>\nBicycles\n\n> <atomid>\n6\n\n> <bondid>\n9\n\n$$$$\nBicyclo[4-2-1]nonane\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 9 10 0 0 0 999 V2000\n 9.8115 -5.9359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.9067 -6.2317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.8460 -5.6949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.6107 -5.3780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.6184 -5.6284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.8802 -6.2172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.7040 -6.8849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.6444 -6.0834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.8802 -4.6651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0\n 2 3 1 0 0 0\n 3 4 1 0 0 0\n 4 5 1 0 0 0\n 6 1 1 0 0 0\n 6 7 1 0 0 0\n 8 5 1 0 0 0\n 6 9 1 0 0 0\n 9 5 1 0 0 0\n 8 7 1 0 0 0\nM END\n> <group>\nBicycles\n\n> <atomid>\n6\n\n> <bondid>\n9\n\n$$$$\nBicyclo[4-2-1]nonane\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 9 10 0 0 0 999 V2000\n 7.9553 -6.4806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1245 -6.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8626 -5.6172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8073 -5.9269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.6505 -5.5501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.9147 -6.1439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.9374 -6.6716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.6857 -6.0091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.8236 -4.5784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0\n 2 3 1 0 0 0\n 3 4 1 0 0 0\n 4 5 1 0 0 0\n 6 1 1 0 0 0\n 6 7 1 0 0 0\n 8 5 1 0 0 0\n 9 5 1 0 0 0\n 8 7 1 0 0 0\n 9 6 1 0 0 0\nM END\n> <group>\nBicycles\n\n> <atomid>\n6\n\n> <bondid>\n8\n\n$$$$\nBicyclo[5-1-1]nonane\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 9 10 0 0 0 999 V2000\n 7.7834 -6.8950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.6536 -6.5515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4441 -5.9761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.1897 -5.5634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.3360 -5.6252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.0166 -6.1147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.7177 -6.6607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.6682 -6.8540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.6683 -5.1050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0\n 3 1 1 0 0 0\n 3 4 1 0 0 0\n 4 5 1 0 0 0\n 5 6 1 0 0 0\n 6 7 1 0 0 0\n 7 8 1 0 0 0\n 8 2 1 0 0 0\n 3 9 1 0 0 0\n 2 9 1 0 0 0\nM END\n> <group>\nBicycles\n\n> <atomid>\n5\n\n> <bondid>\n4\n\n$$$$\nBicyclo[3-3-2]decane\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 10 11 0 0 0 999 V2000\n 9.6949 -6.5741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.6532 -5.5821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.6838 -7.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.8949 -7.0566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2198 -6.3853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.9375 -8.0267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5821 -8.0679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2787 -7.5720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.2352 -7.5305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.0125 -6.9260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0\n 1 3 1 0 0 0\n 1 4 1 0 0 0\n 2 5 1 0 0 0\n 3 6 1 0 0 0\n 5 8 1 0 0 0\n 6 9 1 0 0 0\n 7 8 1 0 0 0\n 8 9 1 0 0 0\n 4 10 1 0 0 0\n 10 7 1 0 0 0\nM END\n> <group>\nBicycles\n\n> <atomid>\n5\n\n> <bondid>\n4\n\n$$$$\nBicyclo[4-2-2]decane\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 10 11 0 0 0 999 V2000\n 8.8472 -8.1683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7259 -7.8853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4386 -7.2412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.2848 -6.8907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.3998 -7.1679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.6896 -7.8192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.8114 -8.3980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.5351 -7.6712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.5895 -6.1020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.8736 -6.6884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0\n 2 3 1 0 0 0\n 3 4 1 0 0 0\n 4 5 1 0 0 0\n 6 1 1 0 0 0\n 6 7 1 0 0 0\n 8 5 1 0 0 0\n 9 5 1 0 0 0\n 8 7 1 0 0 0\n 10 6 1 0 0 0\n 9 10 1 0 0 0\nM END\n> <group>\nBicycles\n\n> <atomid>\n6\n\n> <bondid>\n8\n\n$$$$\nBicyclo[4-2-2]decane\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 10 11 0 0 0 999 V2000\n 8.7142 -6.3595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8068 -6.0576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.5207 -5.4164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5526 -5.7547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.4737 -5.3433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.7622 -5.9919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.8793 -6.5683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.6043 -5.8445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.6627 -4.2817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.9456 -4.8658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0\n 2 3 1 0 0 0\n 3 4 1 0 0 0\n 4 5 1 0 0 0\n 6 1 1 0 0 0\n 6 7 1 0 0 0\n 8 5 1 0 0 0\n 9 5 1 0 0 0\n 8 7 1 0 0 0\n 10 6 1 0 0 0\n 9 10 1 0 0 0\nM END\n> <group>\nBicycles\n\n> <atomid>\n6\n\n> <bondid>\n8\n\n$$$$\nBicyclo[4-2-2]decane\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 10 11 0 0 0 999 V2000\n 8.8948 -6.4814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.1410 -7.3322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.0133 -6.5553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.6416 -5.8316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.5699 -5.6380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.8608 -6.2916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.9867 -6.8724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.7095 -6.1431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.7603 -4.5678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.0456 -5.1566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0\n 2 3 1 0 0 0\n 3 4 1 0 0 0\n 4 5 1 0 0 0\n 6 1 1 0 0 0\n 6 7 1 0 0 0\n 8 5 1 0 0 0\n 9 5 1 0 0 0\n 8 7 1 0 0 0\n 10 6 1 0 0 0\n 9 10 1 0 0 0\nM END\n> <group>\nBicycles\n\n> <atomid>\n6\n\n> <bondid>\n8\n\n$$$$\nBicyclo[4-3-1]decane\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 10 11 0 0 0 999 V2000\n 9.3349 -6.7026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.2468 -6.4279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9681 -5.8030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7891 -5.4627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.8711 -5.7318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.1522 -6.3637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.1339 -6.4496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.6912 -5.5405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.0551 -4.6974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.6319 -5.8781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0\n 2 3 1 0 0 0\n 3 4 1 0 0 0\n 4 5 1 0 0 0\n 6 1 1 0 0 0\n 6 7 1 0 0 0\n 8 5 1 0 0 0\n 9 5 1 0 0 0\n 9 6 1 0 0 0\n 10 8 1 0 0 0\n 10 7 1 0 0 0\nM END\n> <group>\nBicycles\n\n> <atomid>\n9\n\n> <bondid>\n1\n\n$$$$\nBicyclo[4-3-1]decane\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 10 11 0 0 0 999 V2000\n 8.8223 -6.3064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.1166 -6.7735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8745 -6.1531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5558 -5.6824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.5492 -5.6698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.8328 -6.3073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.6175 -6.7466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.4940 -5.9863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.7350 -4.6265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.3255 -5.8175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0\n 2 3 1 0 0 0\n 3 4 1 0 0 0\n 4 5 1 0 0 0\n 6 1 1 0 0 0\n 6 7 1 0 0 0\n 8 5 1 0 0 0\n 9 5 1 0 0 0\n 9 6 1 0 0 0\n 10 8 1 0 0 0\n 10 7 1 0 0 0\nM END\n> <group>\nBicycles\n\n> <atomid>\n9\n\n> <bondid>\n1\n\n$$$$\nBicyclo[4-3-1]decane\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 10 11 0 0 0 999 V2000\n 9.4787 -5.2376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.3279 -5.2384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.0029 -5.6980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.0617 -6.9339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.0396 -7.1585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.5557 -6.4312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.1589 -6.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.8008 -5.7113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.1673 -4.6915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6327 -5.7965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3 4 1 0 0 0\n 4 5 1 0 0 0\n 5 6 1 0 0 0\n 1 6 1 0 0 0\n 7 8 1 0 0 0\n 8 3 1 0 0 0\n 3 9 1 0 0 0\n 9 1 1 0 0 0\n 1 2 1 0 0 0\n 10 2 1 0 0 0\n 10 7 1 0 0 0\nM END\n> <group>\nBicycles\n\n> <atomid>\n4\n\n> <bondid>\n10\n\n$$$$\nBicyclo[4-3-1]decane\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 10 11 0 0 0 999 V2000\n 8.5704 -6.7776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.0229 -7.5710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.0468 -6.2845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.2626 -6.2845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.4354 -7.2985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.7455 -6.7578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6855 -7.0209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7071 -7.2278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.1753 -5.8290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0646 -7.3398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3 4 1 0 0 0\n 4 5 1 0 0 0\n 5 6 1 0 0 0\n 7 8 1 0 0 0\n 8 3 1 0 0 0\n 3 9 1 0 0 0\n 9 1 1 0 0 0\n 1 2 1 0 0 0\n 10 2 1 0 0 0\n 10 7 1 0 0 0\n 1 6 1 0 0 0\nM END\n> <group>\nBicycles\n\n> <atomid>\n4\n\n> <bondid>\n9\n\n$$$$\nBicyclo[5-2-1]decane\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 10 11 0 0 0 999 V2000\n 8.3634 -6.6141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5495 -7.2830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.5102 -6.9328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2905 -6.3299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.0719 -5.8974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.2732 -5.9622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.9866 -6.4753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.6733 -7.0474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.5735 -7.2501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.5254 -5.4170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0\n 2 3 1 0 0 0\n 4 1 1 0 0 0\n 4 5 1 0 0 0\n 5 6 1 0 0 0\n 6 7 1 0 0 0\n 7 8 1 0 0 0\n 8 9 1 0 0 0\n 9 3 1 0 0 0\n 4 10 1 0 0 0\n 3 10 1 0 0 0\nM END\n> <group>\nBicycles\n\n> <atomid>\n6\n\n> <bondid>\n0\n\n$$$$\nBicyclo[3-3-3]undecane\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 11 12 0 0 0 999 V2000\n 9.9074 -6.3316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.8681 -5.3101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.8403 -6.7380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.1527 -6.7867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.4592 -6.1534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.0797 -7.7018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.8576 -7.7405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.5146 -7.2729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.4171 -7.2337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.3203 -6.6634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7496 -5.1095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0\n 1 3 1 0 0 0\n 1 4 1 0 0 0\n 3 6 1 0 0 0\n 5 8 1 0 0 0\n 6 9 1 0 0 0\n 7 8 1 0 0 0\n 8 9 1 0 0 0\n 4 10 1 0 0 0\n 10 7 1 0 0 0\n 11 5 1 0 0 0\n 11 2 1 0 0 0\nM END\n> <group>\nBicycles\n\n> <atomid>\n5\n\n> <bondid>\n3\n\n$$$$\nBicyclo[4-3-2]undecane\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 11 12 0 0 0 999 V2000\n 7.6205 -6.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4403 -6.4395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1378 -5.7617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0284 -5.3926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.2020 -5.6845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5071 -6.3700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.5718 -6.4630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.0916 -5.4770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.2122 -4.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.1122 -5.8433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5429 -5.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0\n 2 3 1 0 0 0\n 3 4 1 0 0 0\n 4 5 1 0 0 0\n 6 1 1 0 0 0\n 6 7 1 0 0 0\n 8 5 1 0 0 0\n 9 5 1 0 0 0\n 10 8 1 0 0 0\n 10 7 1 0 0 0\n 11 6 1 0 0 0\n 11 9 1 0 0 0\nM END\n> <group>\nBicycles\n\n> <atomid>\n9\n\n> <bondid>\n1\n\n$$$$\nBicyclo[4-3-2]undecane\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 11 12 0 0 0 999 V2000\n 7.3641 -7.3779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6057 -7.8800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3457 -7.2133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0778 -6.7076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.1454 -6.6940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4502 -7.3791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2932 -7.8510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.1606 -7.0339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.1660 -5.5200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.0543 -6.8526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5281 -6.1896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0\n 2 3 1 0 0 0\n 3 4 1 0 0 0\n 4 5 1 0 0 0\n 6 1 1 0 0 0\n 6 7 1 0 0 0\n 8 5 1 0 0 0\n 9 5 1 0 0 0\n 10 8 1 0 0 0\n 10 7 1 0 0 0\n 11 6 1 0 0 0\n 11 9 1 0 0 0\nM END\n> <group>\nBicycles\n\n> <atomid>\n9\n\n> <bondid>\n1\n\n$$$$\nBicyclo[4-3-2]undecane\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 11 12 0 0 0 999 V2000\n 9.7033 -5.4113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5086 -5.4122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.2474 -5.8892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.3085 -7.1720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2474 -7.4055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.7831 -6.6503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.3333 -6.4233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.9996 -5.9031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.4180 -4.8445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7872 -5.9914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.9628 -5.2289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3 4 1 0 0 0\n 4 5 1 0 0 0\n 5 6 1 0 0 0\n 1 6 1 0 0 0\n 7 8 1 0 0 0\n 8 3 1 0 0 0\n 9 1 1 0 0 0\n 1 2 1 0 0 0\n 10 2 1 0 0 0\n 10 7 1 0 0 0\n 11 3 1 0 0 0\n 11 9 1 0 0 0\nM END\n> <group>\nBicycles\n\n> <atomid>\n4\n\n> <bondid>\n9\n\n$$$$\nBicyclo[4-3-2]undecane\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 11 12 0 0 0 999 V2000\n 9.5890 -6.0668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.0222 -6.8881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.0821 -5.5563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.3408 -5.5563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.5198 -6.6060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.8056 -6.0463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.6729 -6.3187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.7305 -6.5329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.4155 -4.9619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.0302 -6.6489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7926 -5.3863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3 4 1 0 0 0\n 4 5 1 0 0 0\n 5 6 1 0 0 0\n 7 8 1 0 0 0\n 8 3 1 0 0 0\n 3 9 1 0 0 0\n 1 2 1 0 0 0\n 10 2 1 0 0 0\n 10 7 1 0 0 0\n 11 1 1 0 0 0\n 11 9 1 0 0 0\n 1 6 1 0 0 0\nM END\n> <group>\nBicycles\n\n> <atomid>\n4\n\n> <bondid>\n1\n\n$$$$\nBicyclo[4-4-1]undecane\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 11 12 0 0 0 999 V2000\n 7.3728 -6.4270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5265 -6.7662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7360 -7.3257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7807 -7.5455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.6269 -7.2115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4231 -6.6523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.6410 -5.5045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.3196 -6.5383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.5235 -7.0976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.6773 -7.4316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2693 -6.3129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0\n 2 3 1 0 0 0\n 3 4 1 0 0 0\n 4 5 1 0 0 0\n 6 1 1 0 0 0\n 6 7 1 0 0 0\n 8 9 1 0 0 0\n 8 11 1 0 0 0\n 10 9 1 0 0 0\n 5 10 1 0 0 0\n 11 6 1 0 0 0\n 7 5 1 0 0 0\nM END\n> <group>\nBicycles\n\n> <atomid>\n1\n\n> <bondid>\n1\n\n$$$$\nBicyclo[4-4-1]undecane\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 11 12 0 0 0 999 V2000\n 7.9403 -6.9988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8374 -6.7539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0510 -7.3243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.1162 -7.5484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.9789 -7.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7711 -6.6377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.9934 -5.5016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.5477 -6.6231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.9126 -7.0916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.0498 -7.4322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.8001 -6.9010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0\n 2 3 1 0 0 0\n 3 4 1 0 0 0\n 4 5 1 0 0 0\n 6 1 1 0 0 0\n 6 7 1 0 0 0\n 8 9 1 0 0 0\n 8 11 1 0 0 0\n 10 9 1 0 0 0\n 5 10 1 0 0 0\n 11 6 1 0 0 0\n 7 5 1 0 0 0\nM END\n> <group>\nBicycles\n\n> <atomid>\n1\n\n> <bondid>\n1\n\n$$$$\nBicyclo[4-4-1]undecane\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 11 12 0 0 0 999 V2000\n 8.3680 -5.6420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7511 -6.3356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9725 -6.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5503 -6.2118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.4446 -5.8588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2291 -5.2677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.4595 -4.1253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.0708 -5.2525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.4489 -5.7383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.5546 -6.0914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.2957 -5.5407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0\n 2 3 1 0 0 0\n 3 4 1 0 0 0\n 4 5 1 0 0 0\n 6 1 1 0 0 0\n 6 7 1 0 0 0\n 8 9 1 0 0 0\n 8 11 1 0 0 0\n 10 9 1 0 0 0\n 5 10 1 0 0 0\n 11 6 1 0 0 0\n 7 5 1 0 0 0\nM END\n> <group>\nBicycles\n\n> <atomid>\n1\n\n> <bondid>\n1\n\n$$$$\nBicyclo[5-3-1]undecane\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 11 12 0 0 0 999 V2000\n 7.4699 -5.4930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9044 -6.1137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8921 -6.6506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7678 -6.3049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5569 -5.7261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.3072 -5.3108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.4607 -5.3728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.1456 -5.8656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.8448 -6.4150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.7887 -6.6095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7825 -4.8494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2 3 1 0 0 0\n 3 4 1 0 0 0\n 5 1 1 0 0 0\n 5 6 1 0 0 0\n 6 7 1 0 0 0\n 7 8 1 0 0 0\n 8 9 1 0 0 0\n 9 10 1 0 0 0\n 10 4 1 0 0 0\n 5 11 1 0 0 0\n 4 11 1 0 0 0\n 2 1 1 0 0 0\nM END\n> <group>\nBicycles\n\n> <atomid>\n1\n\n> <bondid>\n0\n\n$$$$\nBicyclo[4-4-2]dodecane\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 12 13 0 0 0 999 V2000\n 7.9693 -5.3924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0472 -5.7621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2754 -6.3719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4140 -6.6115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.3360 -6.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.1138 -5.6380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.1109 -4.4385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.1806 -5.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.4028 -6.1232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.4808 -6.4871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.0361 -5.2682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.3405 -4.9653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0\n 2 3 1 0 0 0\n 3 4 1 0 0 0\n 4 5 1 0 0 0\n 6 1 1 0 0 0\n 6 7 1 0 0 0\n 8 9 1 0 0 0\n 8 11 1 0 0 0\n 10 9 1 0 0 0\n 5 10 1 0 0 0\n 11 6 1 0 0 0\n 12 5 1 0 0 0\n 12 7 1 0 0 0\nM END\n> <group>\nBicycles\n\n> <atomid>\n1\n\n> <bondid>\n1\n\n$$$$\nBicyclo[4-4-2]dodecane\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 12 13 0 0 0 999 V2000\n 6.8935 -6.1590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6766 -5.8888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9121 -6.5182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0877 -6.7655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.0396 -6.3898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8103 -5.7606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8078 -4.6345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.7709 -5.7444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.1734 -6.2617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2215 -6.6373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.9457 -6.0513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.0429 -5.3648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0\n 2 3 1 0 0 0\n 3 4 1 0 0 0\n 4 5 1 0 0 0\n 6 1 1 0 0 0\n 6 7 1 0 0 0\n 8 9 1 0 0 0\n 8 11 1 0 0 0\n 10 9 1 0 0 0\n 5 10 1 0 0 0\n 11 6 1 0 0 0\n 12 5 1 0 0 0\n 12 7 1 0 0 0\nM END\n> <group>\nBicycles\n\n> <atomid>\n1\n\n> <bondid>\n1\n\n$$$$\nBicyclo[4-4-2]dodecane\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 12 13 0 0 0 999 V2000\n 6.5042 -6.4951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8305 -7.2527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0721 -7.9506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7035 -7.1174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6802 -6.7317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4449 -6.0862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4449 -4.8994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.4564 -6.0697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.8695 -6.6002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.8927 -6.9858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.6100 -6.3844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6889 -5.6246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0\n 2 3 1 0 0 0\n 3 4 1 0 0 0\n 4 5 1 0 0 0\n 6 1 1 0 0 0\n 6 7 1 0 0 0\n 8 9 1 0 0 0\n 8 11 1 0 0 0\n 10 9 1 0 0 0\n 5 10 1 0 0 0\n 11 6 1 0 0 0\n 12 5 1 0 0 0\n 12 7 1 0 0 0\nM END\n> <group>\nBicycles\n\n> <atomid>\n1\n\n> <bondid>\n1\n\n$$$$\nBicyclo[5-3-2]dodecane\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 12 13 0 0 0 999 V2000\n 7.9640 -5.7259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3691 -6.3791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4082 -6.9439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.3295 -6.5803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.0216 -5.8860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.8969 -5.5343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.1103 -5.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.8309 -6.1180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.5145 -6.6960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.4035 -6.9006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.0255 -4.8061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.3287 -5.4888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2 3 1 0 0 0\n 3 4 1 0 0 0\n 5 1 1 0 0 0\n 5 6 1 0 0 0\n 6 7 1 0 0 0\n 7 8 1 0 0 0\n 8 9 1 0 0 0\n 9 10 1 0 0 0\n 10 4 1 0 0 0\n 2 1 1 0 0 0\n 11 5 1 0 0 0\n 12 4 1 0 0 0\n 11 12 1 0 0 0\nM END\n> <group>\nBicycles\n\n> <atomid>\n1\n\n> <bondid>\n0\n\n$$$$\nBicyclo[5-4-1]dodecane\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 12 13 0 0 0 999 V2000\n 7.7173 -5.1368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8210 -5.4961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0428 -6.0887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.1495 -6.3216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.0457 -5.9679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.8297 -5.3755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.5976 -4.9504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.7781 -5.0140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.4790 -5.5181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.1712 -6.0804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.0905 -6.2796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.0605 -4.4784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0\n 2 3 1 0 0 0\n 3 4 1 0 0 0\n 4 5 1 0 0 0\n 6 1 1 0 0 0\n 6 7 1 0 0 0\n 7 8 1 0 0 0\n 8 9 1 0 0 0\n 9 10 1 0 0 0\n 10 11 1 0 0 0\n 11 5 1 0 0 0\n 6 12 1 0 0 0\n 5 12 1 0 0 0\nM END\n> <group>\nBicycles\n\n> <atomid>\n8\n\n> <bondid>\n7\n\n$$$$\nBicyclo[5-3-3]tridecane\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 13 14 0 0 0 999 V2000\n 8.4981 -5.1011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.2280 -4.1969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.0887 -4.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2012 -4.3405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4418 -5.7633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8730 -6.4031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7468 -5.6806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9461 -5.7884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.4646 -4.7690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.5590 -4.7986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.1539 -5.4010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.8112 -6.0270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.5669 -6.2486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 0 0 0\n 4 3 1 0 0 0\n 2 4 1 0 0 0\n 5 6 1 0 0 0\n 7 1 1 0 0 0\n 8 7 1 0 0 0\n 8 6 1 0 0 0\n 1 9 1 0 0 0\n 9 10 1 0 0 0\n 10 11 1 0 0 0\n 11 12 1 0 0 0\n 12 13 1 0 0 0\n 13 5 1 0 0 0\n 3 5 1 0 0 0\nM END\n> <group>\nBicycles\n\n> <atomid>\n10\n\n> <bondid>\n9\n\n$$$$\nBicyclo[5-4-2]tridecane\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 13 14 0 0 0 999 V2000\n 7.4687 -5.4926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5107 -5.8766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7478 -6.5099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9306 -6.7589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.8885 -6.3808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.6576 -5.7476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.4784 -5.2933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.7402 -5.3611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.4893 -5.9002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.1604 -6.5011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.0052 -6.7140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.6549 -4.7411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.8882 -5.3775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0\n 2 3 1 0 0 0\n 3 4 1 0 0 0\n 4 5 1 0 0 0\n 6 1 1 0 0 0\n 6 7 1 0 0 0\n 7 8 1 0 0 0\n 8 9 1 0 0 0\n 9 10 1 0 0 0\n 10 11 1 0 0 0\n 11 5 1 0 0 0\n 12 6 1 0 0 0\n 13 5 1 0 0 0\n 13 12 1 0 0 0\nM END\n> <group>\nBicycles\n\n> <atomid>\n8\n\n> <bondid>\n7\n\n$$$$\nBicyclo[5-5-1]tridecane\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 13 14 0 0 0 999 V2000\n 7.5850 -5.9774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5169 -6.0690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6632 -7.0919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8369 -7.2880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7693 -6.8637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5517 -6.2665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.3258 -5.8379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.5160 -5.9020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.2226 -6.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.9123 -6.9772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.8227 -7.1780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7845 -5.3620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0774 -6.6776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0\n 3 4 1 0 0 0\n 4 5 1 0 0 0\n 6 1 1 0 0 0\n 6 7 1 0 0 0\n 7 8 1 0 0 0\n 8 9 1 0 0 0\n 9 10 1 0 0 0\n 10 11 1 0 0 0\n 11 5 1 0 0 0\n 6 12 1 0 0 0\n 5 12 1 0 0 0\n 13 3 1 0 0 0\n 13 2 1 0 0 0\nM END\n> <group>\nBicycles\n\n> <atomid>\n8\n\n> <bondid>\n6\n\n$$$$\nAdamantane\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 10 12 0 0 0 999 V2000\n 7.5634 -6.5061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4530 -6.0540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4530 -5.1499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.9968 -4.1939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.1070 -4.6459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.1070 -5.5501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.9968 -6.0022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.8866 -5.5501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.3428 -6.5061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.8866 -4.6459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0\n 4 10 1 0 0 0\n 3 4 1 0 0 0\n 4 5 1 0 0 0\n 2 9 1 0 0 0\n 1 6 1 0 0 0\n 6 7 1 0 0 0\n 7 8 1 0 0 0\n 8 9 1 0 0 0\n 5 6 1 0 0 0\n 8 10 1 0 0 0\n 2 3 1 0 0 0\nM END\n> <group>\nBridged Polycyclics\n\n> <atomid>\n1\n\n> <bondid>\n0\n\n$$$$\nCubane\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 8 12 0 0 0 999 V2000\n 7.9520 -5.0848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.6899 -4.7860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.6650 -6.0748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9597 -6.7640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9872 -5.4743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2488 -5.7725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.4012 -5.7782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.6964 -6.4666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 0 0 0\n 3 1 1 0 0 0\n 1 6 1 0 0 0\n 2 5 1 0 0 0\n 7 2 1 0 0 0\n 3 4 1 0 0 0\n 7 3 1 0 0 0\n 4 6 1 0 0 0\n 8 4 1 0 0 0\n 5 6 1 0 0 0\n 8 5 1 0 0 0\n 8 7 1 0 0 0\nM END\n> <group>\nBridged Polycyclics\n\n> <atomid>\n7\n\n> <bondid>\n11\n\n$$$$\nPrismane\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 6 9 0 0 0 999 V2000\n 7.7612 -4.0397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.0907 -4.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.1698 -4.4963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.1678 -5.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.0887 -5.0413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7593 -5.0602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 0 0 0\n 3 1 1 0 0 0\n 3 2 1 0 0 0\n 4 5 1 0 0 0\n 4 6 1 0 0 0\n 5 6 1 0 0 0\n 1 6 1 0 0 0\n 3 4 1 0 0 0\n 2 5 1 0 0 0\nM END\n> <group>\nBridged Polycyclics\n\n> <atomid>\n3\n\n> <bondid>\n7\n\n$$$$\nTwistane\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 10 12 0 0 0 999 V2000\n 10.9227 -5.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.6642 -4.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.5688 -5.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.8274 -4.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.7871 -7.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.5284 -6.4333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.6238 -7.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.8825 -6.4333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7835 -5.8799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.6165 -5.9203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 0 0 0\n 2 4 1 0 0 0\n 3 4 1 0 0 0\n 5 6 1 0 0 0\n 7 5 1 0 0 0\n 8 7 1 0 0 0\n 9 3 1 0 0 0\n 9 6 1 0 0 0\n 10 1 1 0 0 0\n 10 8 1 0 0 0\n 1 6 1 0 0 0\n 3 8 1 0 0 0\nM END\n> <group>\nBridged Polycyclics\n\n> <atomid>\n0\n\n> <bondid>\n1\n\n$$$$\n12-Crown-4\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 12 12 0 0 0 999 V2000\n 9.6950 -4.9978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.6961 -3.9955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7230 -3.7807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4895 -2.8165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4888 -2.8252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2724 -3.7946 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3039 -4.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3039 -5.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2718 -5.2624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4935 -6.2335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4934 -6.2191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7126 -5.2320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0\n 2 3 1 0 0 0\n 3 4 1 0 0 0\n 4 5 1 0 0 0\n 5 6 1 0 0 0\n 6 7 1 0 0 0\n 7 8 1 0 0 0\n 8 9 1 0 0 0\n 9 10 1 0 0 0\n 10 11 1 0 0 0\n 11 12 1 0 0 0\n 12 1 1 0 0 0\nM END\n> <group>\nCrown Ethers\n\n> <atomid>\n0\n\n> <bondid>\n0\n\n$$$$\n13-Crown-4\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 13 13 0 0 0 999 V2000\n 6.2108 -5.8522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2098 -4.8784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1789 -6.0710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1735 -4.6689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3479 -7.0179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3527 -3.7257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.3428 -7.0999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.3459 -3.6501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7617 -6.1569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7571 -4.5979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 9.7493 -6.2607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.7528 -4.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.2902 -5.3776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 3 1 0 0 0\n 2 4 1 0 0 0\n 3 5 1 0 0 0\n 4 6 1 0 0 0\n 5 7 1 0 0 0\n 6 8 1 0 0 0\n 7 9 1 0 0 0\n 8 10 1 0 0 0\n 9 11 1 0 0 0\n 10 12 1 0 0 0\n 11 13 1 0 0 0\n 12 13 1 0 0 0\n 1 2 1 0 0 0\nM END\n> <group>\nCrown Ethers\n\n> <atomid>\n0\n\n> <bondid>\n0\n\n$$$$\n14-Crown-4\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 14 14 0 0 0 999 V2000\n 11.4453 -5.1251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.9013 -4.2723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.9150 -5.9676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.9132 -4.4080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 9.9274 -5.8351 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 9.5059 -3.4886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.5286 -6.7560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4978 -3.4979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5308 -6.7614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.1114 -4.4181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 8.1336 -5.8403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1388 -4.2937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1473 -5.9857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6047 -5.1430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0\n 1 3 1 0 0 0\n 2 4 1 0 0 0\n 3 5 1 0 0 0\n 4 6 1 0 0 0\n 5 7 1 0 0 0\n 6 8 1 0 0 0\n 7 9 1 0 0 0\n 8 10 1 0 0 0\n 9 11 1 0 0 0\n 10 12 1 0 0 0\n 11 13 1 0 0 0\n 12 14 1 0 0 0\n 13 14 1 0 0 0\nM END\n> <group>\nCrown Ethers\n\n$$$$\n15-Crown-5\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 15 15 0 0 0 999 V2000\n 9.3051 -3.6194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.1168 -4.1865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4997 -4.1934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 9.8472 -5.1345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6861 -3.6269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.6483 -5.7210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8859 -4.1972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.3419 -6.6998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1594 -5.1457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 9.3292 -6.7279 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3517 -5.7489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.0217 -7.6806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6728 -6.7074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.0073 -7.6806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6647 -6.7239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0\n 1 3 1 0 0 0\n 2 4 1 0 0 0\n 3 5 1 0 0 0\n 4 6 1 0 0 0\n 5 7 1 0 0 0\n 6 8 1 0 0 0\n 7 9 1 0 0 0\n 8 10 1 0 0 0\n 9 11 1 0 0 0\n 10 12 1 0 0 0\n 11 13 1 0 0 0\n 12 14 1 0 0 0\n 13 15 1 0 0 0\n 14 15 1 0 0 0\nM END\n> <group>\nCrown Ethers\n\n$$$$\n16-Crown-5\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 16 16 0 0 0 999 V2000\n 10.1579 -7.9802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.3604 -8.5644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.8558 -7.0304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5517 -7.9928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 10.6502 -6.4638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7522 -8.5665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.4079 -5.4912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9519 -7.9997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.3921 -5.2815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2224 -7.0336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 9.3715 -4.2847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3998 -6.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4688 -3.7835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5949 -5.5179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.5786 -4.2984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.5857 -5.2815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0\n 1 3 1 0 0 0\n 2 4 1 0 0 0\n 3 5 1 0 0 0\n 4 6 1 0 0 0\n 5 7 1 0 0 0\n 6 8 1 0 0 0\n 7 9 1 0 0 0\n 8 10 1 0 0 0\n 9 11 1 0 0 0\n 10 12 1 0 0 0\n 11 13 1 0 0 0\n 12 14 1 0 0 0\n 13 15 1 0 0 0\n 14 16 1 0 0 0\n 15 16 1 0 0 0\nM END\n> <group>\nCrown Ethers\n\n> <atomid>\n0\n\n> <bondid>\n0\n\n$$$$\n17-Crown-5\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 17 17 0 0 0 999 V2000\n 11.0779 -6.2549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.1260 -6.4972 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2569 -7.9159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4815 -7.2799 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7011 -7.8978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8165 -7.4802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8151 -6.4943 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8549 -6.2786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6443 -5.3223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4333 -4.6975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3911 -5.0835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9204 -4.2341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.9543 -4.2341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.4969 -5.0788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 10.4504 -4.6735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.2557 -5.2828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.1487 -7.4881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0\n 3 4 1 0 0 0\n 4 5 1 0 0 0\n 5 6 1 0 0 0\n 7 8 1 0 0 0\n 8 9 1 0 0 0\n 9 10 1 0 0 0\n 6 7 1 0 0 0\n 11 12 1 0 0 0\n 12 13 1 0 0 0\n 13 14 1 0 0 0\n 10 11 1 0 0 0\n 15 16 1 0 0 0\n 14 15 1 0 0 0\n 16 1 1 0 0 0\n 2 17 1 0 0 0\n 17 3 1 0 0 0\nM END\n> <group>\nCrown Ethers\n\n$$$$\n18-Crown-6\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 18 18 0 0 0 999 V2000\n 12.0989 -6.5157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.0984 -7.5223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.1742 -7.8983 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 11.2561 -8.8885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.3671 -9.3684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.5542 -8.7612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7470 -9.3729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8655 -8.8820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9673 -7.9010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0511 -7.5248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0591 -6.5276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9807 -6.1495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8891 -5.1717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7538 -4.6802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.5585 -5.2838 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 10.3625 -4.6771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.2539 -5.1612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.1740 -6.1413 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0\n 2 3 1 0 0 0\n 4 5 1 0 0 0\n 5 6 1 0 0 0\n 6 7 1 0 0 0\n 3 4 1 0 0 0\n 8 9 1 0 0 0\n 9 10 1 0 0 0\n 10 11 1 0 0 0\n 7 8 1 0 0 0\n 12 13 1 0 0 0\n 13 14 1 0 0 0\n 14 15 1 0 0 0\n 11 12 1 0 0 0\n 16 17 1 0 0 0\n 17 18 1 0 0 0\n 15 16 1 0 0 0\n 1 18 1 0 0 0\nM END\n> <group>\nCrown Ethers\n\n$$$$\n20-Crown-6\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 20 20 0 0 0 999 V2000\n 12.9696 -6.7231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.4562 -7.5685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.4568 -5.8692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.4567 -7.5264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 11.4506 -5.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 11.2686 -8.5088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.2545 -4.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.3166 -8.8267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.3019 -4.6233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.5590 -8.1616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 9.5486 -5.2850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7892 -4.6263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8656 -8.5059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8443 -4.9441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6577 -7.5325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6557 -5.9166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6451 -7.5828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6382 -5.8785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1304 -6.7355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.8033 -8.8212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0\n 2 4 1 0 0 0\n 3 5 1 0 0 0\n 4 6 1 0 0 0\n 5 7 1 0 0 0\n 6 8 1 0 0 0\n 7 9 1 0 0 0\n 8 10 1 0 0 0\n 9 11 1 0 0 0\n 11 12 1 0 0 0\n 13 15 1 0 0 0\n 14 16 1 0 0 0\n 15 17 1 0 0 0\n 16 18 1 0 0 0\n 17 19 1 0 0 0\n 18 19 1 0 0 0\n 12 14 1 0 0 0\n 13 20 1 0 0 0\n 10 20 1 0 0 0\n 3 1 1 0 0 0\nM END\n> <group>\nCrown Ethers\n\n$$$$\n21-Crown-7\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 21 21 0 0 0 999 V2000\n 9.2476 -4.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.3448 -4.5154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.3272 -5.5163 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3374 -5.7205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0975 -6.6848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8706 -7.3222 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4253 -8.2201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.0491 -8.9972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.0215 -8.7675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 9.4631 -9.6613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.4605 -9.6613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.8988 -8.7577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 11.8812 -8.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.5114 -8.2256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.7121 -4.5149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.8084 -4.0887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.0256 -4.7163 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 12.1044 -7.3150 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 11.7139 -5.5116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 12.9025 -6.7100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.6937 -5.7379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0\n 2 3 1 0 0 0\n 4 5 1 0 0 0\n 5 6 1 0 0 0\n 6 7 1 0 0 0\n 3 4 1 0 0 0\n 8 9 1 0 0 0\n 9 10 1 0 0 0\n 10 11 1 0 0 0\n 7 8 1 0 0 0\n 12 13 1 0 0 0\n 13 14 1 0 0 0\n 11 12 1 0 0 0\n 15 16 1 0 0 0\n 16 17 1 0 0 0\n 1 17 1 0 0 0\n 14 18 1 0 0 0\n 19 15 1 0 0 0\n 18 20 1 0 0 0\n 19 21 1 0 0 0\n 20 21 1 0 0 0\nM END\n> <group>\nCrown Ethers\n\n> <atomid>\n0\n\n> <bondid>\n0\n\n$$$$\n24-Crown-8\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 24 24 0 0 0 999 V2000\n 9.0714 -9.5538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.5688 -8.6839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 8.0589 -9.5538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.5317 -9.0088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.5767 -8.6753 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 11.2612 -8.3147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6218 -8.9758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.9970 -7.3518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9000 -8.2659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.8824 -6.8882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1947 -7.2962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 11.8855 -5.8841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3145 -6.8085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.0044 -5.4160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3384 -5.8124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.2885 -4.4573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2280 -5.3744 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 10.5636 -3.7853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9695 -4.4189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.6083 -4.1102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7013 -3.7643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.1273 -3.2484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6397 -4.1023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 8.1264 -3.2462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0\n 1 3 1 0 0 0\n 2 4 1 0 0 0\n 3 5 1 0 0 0\n 4 6 1 0 0 0\n 5 7 1 0 0 0\n 6 8 1 0 0 0\n 7 9 1 0 0 0\n 8 10 1 0 0 0\n 9 11 1 0 0 0\n 10 12 1 0 0 0\n 11 13 1 0 0 0\n 12 14 1 0 0 0\n 13 15 1 0 0 0\n 14 16 1 0 0 0\n 15 17 1 0 0 0\n 16 18 1 0 0 0\n 17 19 1 0 0 0\n 18 20 1 0 0 0\n 19 21 1 0 0 0\n 20 22 1 0 0 0\n 21 23 1 0 0 0\n 22 24 1 0 0 0\n 23 24 1 0 0 0\nM END\n> <group>\nCrown Ethers\n\n$$$$\n27-Crown-9\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 27 27 0 0 0 999 V2000\n 12.8715 -5.4793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.4227 -6.3542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 12.3172 -4.6439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.2176 -6.9623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.3116 -4.7071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 13.0558 -7.9420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.0873 -3.7356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.1143 -8.2518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 12.2476 -9.2356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.3689 -4.0852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 8.6009 -3.4377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.1290 -3.4254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.5183 -9.4192 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6486 -3.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.9884 -10.2746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.4426 -9.8295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4301 -4.7338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 8.9807 -10.2746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4253 -4.6828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4473 -9.4221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8996 -5.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.5287 -9.8321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3912 -6.3772 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7155 -9.2528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6324 -7.0243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8191 -8.2642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8489 -7.9911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0\n 1 3 1 0 0 0\n 2 4 1 0 0 0\n 3 5 1 0 0 0\n 4 6 1 0 0 0\n 5 7 1 0 0 0\n 6 8 1 0 0 0\n 8 9 1 0 0 0\n 10 11 1 0 0 0\n 10 12 1 0 0 0\n 11 14 1 0 0 0\n 13 15 1 0 0 0\n 13 16 1 0 0 0\n 14 17 1 0 0 0\n 15 18 1 0 0 0\n 17 19 1 0 0 0\n 18 20 1 0 0 0\n 19 21 1 0 0 0\n 20 22 1 0 0 0\n 21 23 1 0 0 0\n 22 24 1 0 0 0\n 23 25 1 0 0 0\n 24 26 1 0 0 0\n 26 27 1 0 0 0\n 12 7 1 0 0 0\n 9 16 1 0 0 0\n 27 25 1 0 0 0\nM END\n> <group>\nCrown Ethers\n\n$$$$\n30-Crown-10\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 30 30 0 0 0 999 V2000\n 10.5968 -3.4933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.5443 -3.8013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.8344 -4.1370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 11.7938 -4.7628 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 9.1029 -3.4529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.7946 -4.6212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.1487 -3.7257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.4230 -5.3890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8987 -4.6893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 13.0643 -6.3145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9078 -4.5662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.9365 -6.8065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3013 -5.3520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.9385 -7.7974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6787 -6.2795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 13.0639 -8.2936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8115 -6.7735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.4322 -9.2202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8115 -7.7678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.8108 -10.0124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6722 -8.2700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 11.8119 -9.8780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2940 -9.1976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.5637 -10.8535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8989 -9.9918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.5955 -11.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9003 -9.8692 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 8.1417 -10.8495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.0967 -11.1471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.8494 -10.4845 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0\n 1 3 1 0 0 0\n 2 4 1 0 0 0\n 4 6 1 0 0 0\n 6 8 1 0 0 0\n 7 9 1 0 0 0\n 8 10 1 0 0 0\n 9 11 1 0 0 0\n 10 12 1 0 0 0\n 11 13 1 0 0 0\n 12 14 1 0 0 0\n 14 16 1 0 0 0\n 15 17 1 0 0 0\n 16 18 1 0 0 0\n 17 19 1 0 0 0\n 19 21 1 0 0 0\n 20 22 1 0 0 0\n 21 23 1 0 0 0\n 22 24 1 0 0 0\n 23 25 1 0 0 0\n 24 26 1 0 0 0\n 27 28 1 0 0 0\n 29 30 1 0 0 0\n 5 7 1 0 0 0\n 18 20 1 0 0 0\n 25 27 1 0 0 0\n 28 29 1 0 0 0\n 26 30 1 0 0 0\n 15 13 1 0 0 0\n 5 3 1 0 0 0\nM END\n> <group>\nCrown Ethers\n\n> <atomid>\n0\n\n> <bondid>\n0\n\n$$$$\nALA-D-Alanine\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 6 5 0 1 0 999 V2000\n 13.6701 -6.8246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.6701 -5.8249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.8003 -5.3251 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 14.5335 -5.3251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.5335 -4.3254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 15.3999 -5.8240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0\n 2 3 1 1 0 0\n 2 4 1 0 0 0\n 4 5 2 0 0 0\n 4 6 1 0 0 0\nM END\n> <group>\nD-Amino Acids\n\n> <atomid>\n2\n\n> <bondid>\n0\n\n$$$$\nARG-D-Arginine\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 12 11 0 1 0 999 V2000\n 12.0694 -4.2443 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 12.7765 -4.9514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.5148 -5.9202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.5506 -6.1773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.2934 -7.1415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.3248 -7.4032 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 10.0676 -8.3674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.1033 -8.6246 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 10.7747 -9.0745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 13.7407 -4.6943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.0024 -3.7255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 14.4467 -5.4025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 1 0 0\n 2 3 1 0 0 0\n 2 10 1 0 0 0\n 3 4 1 0 0 0\n 4 5 1 0 0 0\n 5 6 1 0 0 0\n 6 7 1 0 0 0\n 7 8 1 0 0 0\n 7 9 2 0 0 0\n 10 11 2 0 0 0\n 10 12 1 0 0 0\nM END\n> <group>\nD-Amino Acids\n\n> <atomid>\n0\n\n> <bondid>\n7\n\n$$$$\nASN-D-Asparagine\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 9 8 0 1 0 999 V2000\n 10.8319 -5.4762 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 11.6977 -5.9761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.6989 -6.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.8342 -7.4719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.8321 -8.4753 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 9.9683 -6.9719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 12.5657 -5.4726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.5645 -4.4747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 13.4317 -5.9725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 1 0 0\n 2 3 1 0 0 0\n 2 7 1 0 0 0\n 3 4 1 0 0 0\n 4 5 1 0 0 0\n 4 6 2 0 0 0\n 7 8 2 0 0 0\n 7 9 1 0 0 0\nM END\n> <group>\nD-Amino Acids\n\n> <atomid>\n0\n\n> <bondid>\n4\n\n$$$$\nASP-D-Aspartic acid\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 9 8 0 1 0 999 V2000\n 10.7814 -5.6761 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 11.6474 -6.1761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.6486 -7.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.7839 -7.6718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.7818 -8.6752 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 9.9179 -7.1719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 12.5154 -5.6726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.5142 -4.6748 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 13.3821 -6.1711 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 1 0 0\n 2 3 1 0 0 0\n 2 7 1 0 0 0\n 3 4 1 0 0 0\n 4 5 1 0 0 0\n 4 6 2 0 0 0\n 7 8 2 0 0 0\n 7 9 1 0 0 0\nM END\n> <group>\nD-Amino Acids\n\n> <atomid>\n0\n\n> <bondid>\n4\n\n$$$$\nCYS-D-Cysteine\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 7 6 0 1 0 999 V2000\n 6.9511 -4.7004 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8205 -5.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8205 -6.1991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9511 -6.6987 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0\n 8.6834 -4.7004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.6834 -3.7013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 9.5489 -5.1995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 1 0 0\n 2 3 1 0 0 0\n 2 5 1 0 0 0\n 3 4 1 0 0 0\n 5 6 2 0 0 0\n 5 7 1 0 0 0\nM END\n> <group>\nD-Amino Acids\n\n> <atomid>\n0\n\n> <bondid>\n3\n\n$$$$\nGLN-D-Glutamine\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 10 9 0 1 0 999 V2000\n 11.1341 -5.3758 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 12.0002 -5.8759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.0015 -6.8739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.1332 -7.3776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.1344 -8.3757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.2695 -8.8736 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 12.0006 -8.8757 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 12.8652 -5.3779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.8673 -4.3743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 13.7305 -5.8794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 1 0 0\n 2 3 1 0 0 0\n 2 8 1 0 0 0\n 3 4 1 0 0 0\n 4 5 1 0 0 0\n 5 6 1 0 0 0\n 5 7 2 0 0 0\n 8 9 2 0 0 0\n 8 10 1 0 0 0\nM END\n> <group>\nD-Amino Acids\n\n> <atomid>\n0\n\n> <bondid>\n5\n\n$$$$\nGLU-D-Glutamic acid\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 10 9 0 1 0 999 V2000\n 11.4591 -5.3259 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 12.3252 -5.8259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.3265 -6.8240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.4582 -7.3276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.4594 -8.3256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.5945 -8.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 12.3256 -8.8257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 13.1902 -5.3279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.1923 -4.3243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 14.0555 -5.8295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 1 0 0\n 2 3 1 0 0 0\n 2 8 1 0 0 0\n 3 4 1 0 0 0\n 4 5 1 0 0 0\n 5 6 1 0 0 0\n 5 7 2 0 0 0\n 8 9 2 0 0 0\n 8 10 1 0 0 0\nM END\n> <group>\nD-Amino Acids\n\n> <atomid>\n0\n\n> <bondid>\n5\n\n$$$$\nGLY-Glycine\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 5 4 0 0 0 999 V2000\n 10.6670 -7.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.5331 -6.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.8010 -6.8750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 12.3990 -7.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 11.5331 -5.8750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0\n 1 3 1 0 0 0\n 2 4 1 0 0 0\n 2 5 2 0 0 0\nM END\n> <group>\nD-Amino Acids\n\n> <atomid>\n2\n\n> <bondid>\n1\n\n$$$$\nHIS-D-Histidine\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 11 11 0 1 0 999 V2000\n 11.4910 -6.5739 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 12.3584 -7.0771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.3572 -8.0742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.4919 -8.5738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.3861 -9.5713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.4100 -9.7753 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 9.9104 -8.9099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.5750 -8.1667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 13.2237 -6.5775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.2217 -5.5747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 14.0896 -7.0762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 1 0 0\n 2 3 1 0 0 0\n 2 9 1 0 0 0\n 3 4 1 0 0 0\n 4 5 2 0 0 0\n 4 8 1 0 0 0\n 5 6 1 0 0 0\n 6 7 1 0 0 0\n 7 8 2 0 0 0\n 9 10 2 0 0 0\n 9 11 1 0 0 0\nM END\n> <group>\nD-Amino Acids\n\n> <atomid>\n0\n\n> <bondid>\n1\n\n$$$$\nILE-D-Isoleucine\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 9 8 0 1 0 999 V2000\n 11.8001 -9.8252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.8020 -8.8218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.6668 -8.3239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.5327 -8.8239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.6656 -7.3261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.7997 -6.8261 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 13.5336 -6.8225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.5324 -5.8248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 14.4003 -7.3211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0\n 2 3 1 0 0 0\n 3 4 1 6 0 0\n 3 5 1 0 0 0\n 5 6 1 1 0 0\n 5 7 1 0 0 0\n 7 8 2 0 0 0\n 7 9 1 0 0 0\nM END\n> <group>\nD-Amino Acids\n\n> <atomid>\n5\n\n> <bondid>\n0\n\n$$$$\nLEU-D-Leucine\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 9 8 0 1 0 999 V2000\n 12.2568 -9.3502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.2588 -8.3468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.3929 -7.8469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.1235 -7.8489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.1224 -6.8511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.2564 -6.3511 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 13.9903 -6.3475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.9891 -5.3498 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 14.8571 -6.8461 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0\n 2 3 1 0 0 0\n 2 4 1 0 0 0\n 4 5 1 0 0 0\n 5 6 1 1 0 0\n 5 7 1 0 0 0\n 7 8 2 0 0 0\n 7 9 1 0 0 0\nM END\n> <group>\nD-Amino Acids\n\n> <atomid>\n5\n\n> <bondid>\n0\n\n$$$$\nLYS-D-Lysine\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 10 9 0 1 0 999 V2000\n 10.6692 -9.3254 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 10.6712 -8.3221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.5358 -7.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.5346 -6.8266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.4025 -6.3233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.4013 -5.3256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.5355 -4.8257 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 13.2659 -4.8278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.2679 -3.8246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 14.1308 -5.3291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0\n 2 3 1 0 0 0\n 3 4 1 0 0 0\n 4 5 1 0 0 0\n 5 6 1 0 0 0\n 6 7 1 1 0 0\n 6 8 1 0 0 0\n 8 9 2 0 0 0\n 8 10 1 0 0 0\nM END\n> <group>\nD-Amino Acids\n\n> <atomid>\n6\n\n> <bondid>\n0\n\n$$$$\nMET-D-Methionine\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 9 8 0 1 0 999 V2000\n 11.6195 -9.8247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.4844 -9.3267 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0\n 12.4832 -8.3287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.3515 -7.8251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.3502 -6.8270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.4841 -6.3270 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 14.2152 -6.3290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.2173 -5.3253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 15.0805 -6.8304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0\n 2 3 1 0 0 0\n 3 4 1 0 0 0\n 4 5 1 0 0 0\n 5 6 1 1 0 0\n 5 7 1 0 0 0\n 7 8 2 0 0 0\n 7 9 1 0 0 0\nM END\n> <group>\nD-Amino Acids\n\n> <atomid>\n5\n\n> <bondid>\n0\n\n$$$$\nPHE-D-Phenylalanine\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 11 11 0 1 0 999 V2000\n 12.5510 -6.0250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 13.4169 -6.5249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.2830 -6.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.2830 -5.0250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 15.1490 -6.5249 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 13.4169 -7.5249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.5510 -8.0249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.5510 -9.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.4169 -9.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.2830 -9.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.2830 -8.0249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 1 0 0\n 2 3 1 0 0 0\n 2 6 1 0 0 0\n 3 4 2 0 0 0\n 3 5 1 0 0 0\n 6 7 1 0 0 0\n 6 11 2 0 0 0\n 7 8 2 0 0 0\n 8 9 1 0 0 0\n 9 10 2 0 0 0\n 10 11 1 0 0 0\nM END\n> <group>\nD-Amino Acids\n\n> <atomid>\n0\n\n> <bondid>\n4\n\n$$$$\nPRO-D-Proline\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 8 8 0 1 0 999 V2000\n 10.6969 -1.7001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 10.6956 -2.6978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.8298 -3.1977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.7240 -4.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7473 -4.3999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.2474 -3.5340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.9124 -2.7903 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 11.4026 -3.4047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0 0 0\n 3 2 1 1 0 0\n 2 8 1 0 0 0\n 3 4 1 0 0 0\n 3 7 1 0 0 0\n 4 5 1 0 0 0\n 5 6 1 0 0 0\n 6 7 1 0 0 0\nM END\n> <group>\nD-Amino Acids\n\n> <atomid>\n6\n\n> <bondid>\n2\n\n$$$$\nSER-D-Serine\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 7 6 0 1 0 999 V2000\n 10.3261 -6.8754 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 11.1955 -7.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.1955 -8.3741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.3261 -8.8737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 12.0584 -6.8754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.0584 -5.8763 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 12.9239 -7.3745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 1 0 0\n 2 3 1 0 0 0\n 2 5 1 0 0 0\n 3 4 1 0 0 0\n 5 6 2 0 0 0\n 5 7 1 0 0 0\nM END\n> <group>\nD-Amino Acids\n\n> <atomid>\n0\n\n> <bondid>\n3\n\n$$$$\nTHR-D-Threonine\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 8 7 0 1 0 999 V2000\n 11.5255 -8.1243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.3953 -7.6246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.2586 -8.1243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 12.3953 -6.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.5255 -6.1252 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 13.2586 -6.1252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.2586 -5.1257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 14.1245 -6.6245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0\n 2 3 1 1 0 0\n 2 4 1 0 0 0\n 4 5 1 1 0 0\n 4 6 1 0 0 0\n 6 7 2 0 0 0\n 6 8 1 0 0 0\nM END\n> <group>\nD-Amino Acids\n\n> <atomid>\n4\n\n> <bondid>\n0\n\n$$$$\nTRP-D-Tryptophan\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 15 16 0 1 0 999 V2000\n 11.9929 -5.3065 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 12.8877 -5.7594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.9408 -6.7608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.0974 -7.3028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.1680 -6.9465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.5350 -7.7214 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 11.0834 -8.5631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.0497 -8.3041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.7565 -9.0092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.4968 -9.9732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.5306 -10.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.8239 -9.5270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.7230 -5.2128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.6717 -4.2179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 14.6150 -5.6658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 1 0 0\n 2 3 1 0 0 0\n 2 13 1 0 0 0\n 3 4 1 0 0 0\n 4 5 2 0 0 0\n 4 8 1 0 0 0\n 5 6 1 0 0 0\n 6 7 1 0 0 0\n 7 8 2 0 0 0\n 7 12 1 0 0 0\n 8 9 1 0 0 0\n 9 10 2 0 0 0\n 10 11 1 0 0 0\n 11 12 2 0 0 0\n 13 14 2 0 0 0\n 13 15 1 0 0 0\nM END\n> <group>\nD-Amino Acids\n\n> <atomid>\n0\n\n> <bondid>\n15\n\n$$$$\nTYR-D-Tyrosine\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 13 13 0 1 0 999 V2000\n 12.5019 -5.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 13.3670 -6.3231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.3658 -7.3212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.4995 -7.8214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.5016 -8.8251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.6354 -9.3253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.7671 -8.8216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.9008 -9.3217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 10.7683 -7.8234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.6344 -7.3233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.2333 -5.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.2344 -4.8247 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 15.0992 -6.3235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 1 0 0\n 2 3 1 0 0 0\n 2 11 1 0 0 0\n 3 4 1 0 0 0\n 4 5 2 0 0 0\n 4 10 1 0 0 0\n 5 6 1 0 0 0\n 6 7 2 0 0 0\n 7 8 1 0 0 0\n 7 9 1 0 0 0\n 9 10 2 0 0 0\n 11 12 2 0 0 0\n 11 13 1 0 0 0\nM END\n> <group>\nD-Amino Acids\n\n> <atomid>\n0\n\n> <bondid>\n8\n\n$$$$\nVAL-D-Valine\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 8 7 0 1 0 999 V2000\n 10.8255 -8.9494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.6953 -8.4496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.5586 -8.9494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.6953 -7.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.8255 -6.9502 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 12.5586 -6.9502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.5586 -5.9506 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 13.4245 -7.4494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0\n 2 3 1 0 0 0\n 2 4 1 0 0 0\n 4 5 1 1 0 0\n 4 6 1 0 0 0\n 6 7 2 0 0 0\n 6 8 1 0 0 0\nM END\n> <group>\nD-Amino Acids\n\n> <atomid>\n4\n\n> <bondid>\n0\n\n$$$$\nD-Allose\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 12 11 0 1 0 999 V2000\n -3.4194 -1.6883 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9924 -1.0905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4387 -0.4664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0204 0.1639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4629 0.7656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0221 1.3609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4407 1.9808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1127 2.6517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2718 1.3426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2093 0.7656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2702 0.1833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1849 -0.4782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0\n 2 3 1 0 0 0\n 3 4 1 0 0 0\n 4 5 1 0 0 0\n 5 6 1 0 0 0\n 7 8 2 0 0 0\n 6 7 1 0 0 0\n 6 9 1 6 0 0\n 5 10 1 1 0 0\n 4 11 1 6 0 0\n 3 12 1 1 0 0\nM END\n> <group>\nD-Sugars\n\n> <atomid>\n0\n\n> <bondid>\n0\n\n$$$$\nD-Altrose\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 12 11 0 1 0 999 V2000\n -3.4516 -1.2975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0245 -0.6997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4709 -0.0714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0525 0.5547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4950 1.1564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0501 1.7518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4729 2.3717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1448 3.0442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3040 1.7335 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2414 1.1564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3024 0.5742 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2171 -0.0873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0\n 2 3 1 0 0 0\n 3 4 1 0 0 0\n 4 5 1 0 0 0\n 5 6 1 0 0 0\n 7 8 2 0 0 0\n 6 7 1 0 0 0\n 6 9 1 1 0 0\n 5 10 1 1 0 0\n 4 11 1 6 0 0\n 3 12 1 1 0 0\nM END\n> <group>\nD-Sugars\n\n> <atomid>\n0\n\n> <bondid>\n0\n\n$$$$\nD-Arabinose\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 10 9 0 1 0 999 V2000\n -3.8949 -0.0936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4593 0.4968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8995 1.1253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4675 1.7484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9005 2.3460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4667 2.9613 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4723 -0.7154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7192 1.7520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6437 1.1253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7111 0.4839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0\n 2 3 1 0 0 0\n 3 4 1 0 0 0\n 4 5 1 0 0 0\n 5 6 2 0 0 0\n 1 7 1 0 0 0\n 4 8 1 1 0 0\n 3 9 1 1 0 0\n 2 10 1 6 0 0\nM END\n> <group>\nD-Sugars\n\n> <atomid>\n6\n\n> <bondid>\n5\n\n$$$$\nD-Erythrose\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 8 7 0 1 0 999 V2000\n -4.1906 0.0133 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7523 0.6006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1844 1.2349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7532 1.8545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1786 2.4581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7458 3.0700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0034 1.8545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9299 1.2384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0\n 2 3 1 0 0 0\n 3 4 1 0 0 0\n 4 5 1 0 0 0\n 5 6 2 0 0 0\n 4 7 1 6 0 0\n 3 8 1 1 0 0\nM END\n> <group>\nD-Sugars\n\n> <atomid>\n0\n\n> <bondid>\n0\n\n$$$$\nD-Erythrulose\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 8 7 0 1 0 999 V2000\n -4.1896 2.0954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7907 1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2449 0.8939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8481 0.2611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7539 2.6818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0537 1.4794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9812 0.9226 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3557 -0.3786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0\n 2 3 1 0 0 0\n 3 4 1 0 0 0\n 1 5 1 0 0 0\n 2 6 2 0 0 0\n 3 7 1 1 0 0\n 8 4 1 0 0 0\nM END\n> <group>\nD-Sugars\n\n> <atomid>\n4\n\n> <bondid>\n3\n\n$$$$\nD-Fructose\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 12 11 0 1 0 999 V2000\n -3.1480 1.9843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5728 1.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1297 0.7648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5540 0.1353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1105 -0.4649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5532 -1.0589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1339 -1.6816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5796 2.5934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3170 1.3875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3814 0.7735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2979 0.1190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3622 -0.4638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0\n 2 3 1 0 0 0\n 3 4 1 0 0 0\n 4 5 1 0 0 0\n 5 6 1 0 0 0\n 6 7 1 0 0 0\n 1 8 1 0 0 0\n 2 9 2 0 0 0\n 3 10 1 1 0 0\n 4 11 1 1 0 0\n 5 12 1 6 0 0\nM END\n> <group>\nD-Sugars\n\n> <atomid>\n7\n\n> <bondid>\n6\n\n$$$$\nD-Galactose\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 12 11 0 1 0 999 V2000\n -3.8880 -0.9644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4609 -0.3663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9072 0.2619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4890 0.8881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9315 1.4898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4907 2.0852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9093 2.7051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5812 3.3773 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7403 2.0668 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6779 1.4898 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7387 0.9075 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6535 0.2459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0\n 2 3 1 0 0 0\n 3 4 1 0 0 0\n 4 5 1 0 0 0\n 5 6 1 0 0 0\n 7 8 2 0 0 0\n 6 7 1 0 0 0\n 6 9 1 6 0 0\n 5 10 1 6 0 0\n 4 11 1 1 0 0\n 3 12 1 1 0 0\nM END\n> <group>\nD-Sugars\n\n> <atomid>\n0\n\n> <bondid>\n0\n\n$$$$\nD-Glucose\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 12 11 0 1 0 999 V2000\n -3.5186 -1.2143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9457 -0.6164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4995 0.0120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9178 0.6380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4754 1.2399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9163 1.8351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4978 2.4551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8217 3.1274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6624 1.8167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7249 1.2399 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6639 0.6573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7491 -0.0039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0\n 2 3 1 0 0 0\n 3 4 1 0 0 0\n 4 5 1 0 0 0\n 5 6 1 0 0 0\n 7 8 2 0 0 0\n 6 7 1 0 0 0\n 6 9 1 1 0 0\n 5 10 1 1 0 0\n 4 11 1 1 0 0\n 3 12 1 6 0 0\nM END\n> <group>\nD-Sugars\n\n> <atomid>\n0\n\n> <bondid>\n0\n\n$$$$\nD-Gulose\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 12 11 0 1 0 999 V2000\n -4.3047 -1.0894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8775 -0.4913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3239 0.1369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9056 0.7631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3481 1.3648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9073 1.9602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3260 2.5801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9978 3.2523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1570 1.9418 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0945 1.3648 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1554 0.7825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0702 0.1209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0\n 2 3 1 0 0 0\n 3 4 1 0 0 0\n 4 5 1 0 0 0\n 5 6 1 0 0 0\n 7 8 2 0 0 0\n 6 7 1 0 0 0\n 6 9 1 6 0 0\n 5 10 1 1 0 0\n 4 11 1 1 0 0\n 3 12 1 1 0 0\nM END\n> <group>\nD-Sugars\n\n> <atomid>\n0\n\n> <bondid>\n0\n\n$$$$\nD-Idose\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 12 11 0 1 0 999 V2000\n -3.7380 -1.2977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3109 -0.6997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7572 -0.0715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3390 0.5547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7815 1.1564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3407 1.7519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7593 2.3718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4312 3.0440 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5903 1.7335 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5279 1.1564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5887 0.5742 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5035 -0.0874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0\n 2 3 1 0 0 0\n 3 4 1 0 0 0\n 4 5 1 0 0 0\n 5 6 1 0 0 0\n 7 8 2 0 0 0\n 6 7 1 0 0 0\n 6 9 1 1 0 0\n 5 10 1 1 0 0\n 4 11 1 1 0 0\n 3 12 1 1 0 0\nM END\n> <group>\nD-Sugars\n\n> <atomid>\n0\n\n> <bondid>\n0\n\n$$$$\nD-Lyxose\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 10 9 0 1 0 999 V2000\n -3.9033 0.3647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3348 0.9551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8987 1.5836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3307 2.2068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8977 2.8043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3273 3.4196 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3259 -0.2571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0749 2.2103 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1504 1.5836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0829 0.9422 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0\n 2 3 1 0 0 0\n 3 4 1 0 0 0\n 4 5 1 0 0 0\n 5 6 2 0 0 0\n 1 7 1 0 0 0\n 4 8 1 6 0 0\n 3 9 1 1 0 0\n 2 10 1 1 0 0\nM END\n> <group>\nD-Sugars\n\n> <atomid>\n6\n\n> <bondid>\n5\n\n$$$$\nD-Mannose\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 12 11 0 1 0 999 V2000\n -3.9005 -1.2560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4734 -0.6580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9197 -0.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5015 0.5964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9440 1.1981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5032 1.7935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9218 2.4134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5937 3.0856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7528 1.7751 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6904 1.1981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7512 0.6158 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6660 -0.0458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0\n 2 3 1 0 0 0\n 3 4 1 0 0 0\n 4 5 1 0 0 0\n 5 6 1 0 0 0\n 7 8 2 0 0 0\n 6 7 1 0 0 0\n 6 9 1 1 0 0\n 5 10 1 6 0 0\n 4 11 1 6 0 0\n 3 12 1 1 0 0\nM END\n> <group>\nD-Sugars\n\n> <atomid>\n0\n\n> <bondid>\n0\n\n$$$$\nD-Psicose\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 12 11 0 1 0 999 V2000\n -4.1455 2.7364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7122 2.1393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1459 1.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7164 0.8867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1511 0.2825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6999 -0.3115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1099 -0.9416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7230 3.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9598 2.1522 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8942 1.5125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9639 0.8833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8992 0.2707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0\n 2 3 1 0 0 0\n 3 4 1 0 0 0\n 4 5 1 0 0 0\n 5 6 1 0 0 0\n 6 7 1 0 0 0\n 1 8 1 0 0 0\n 2 9 2 0 0 0\n 3 10 1 1 0 0\n 4 11 1 6 0 0\n 5 12 1 1 0 0\nM END\n> <group>\nD-Sugars\n\n> <atomid>\n7\n\n> <bondid>\n6\n\n$$$$\nD-Ribose\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 10 9 0 1 0 999 V2000\n -3.4471 -0.1770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8828 0.4134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4426 1.0421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8747 1.6651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4417 2.2627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8713 2.8780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8696 -0.7989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6188 1.6686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6943 1.0421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6268 0.4006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0\n 2 3 1 0 0 0\n 3 4 1 0 0 0\n 4 5 1 0 0 0\n 5 6 2 0 0 0\n 1 7 1 0 0 0\n 4 8 1 1 0 0\n 3 9 1 6 0 0\n 2 10 1 1 0 0\nM END\n> <group>\nD-Sugars\n\n> <atomid>\n6\n\n> <bondid>\n5\n\n$$$$\nD-Ribulose\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 10 9 0 1 0 999 V2000\n -3.1689 -0.5395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6004 0.0509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1643 0.6794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5963 1.3026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1633 1.9001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5929 2.5154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4160 0.6794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5914 -1.1613 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3485 0.0380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3252 1.2997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0\n 2 3 1 0 0 0\n 3 4 1 0 0 0\n 4 5 1 0 0 0\n 5 6 1 0 0 0\n 3 7 1 6 0 0\n 1 8 1 0 0 0\n 2 9 1 1 0 0\n 4 10 2 0 0 0\nM END\n> <group>\nD-Sugars\n\n> <atomid>\n7\n\n> <bondid>\n6\n\n$$$$\nD-Sorbose\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 12 11 0 1 0 999 V2000\n -3.8077 2.3989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3743 1.8060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8123 1.1791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3785 0.5576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8133 -0.0508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3620 -0.6406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7721 -1.2667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3851 3.0166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6219 1.8147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5564 1.1791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6301 0.5499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5573 -0.0626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0\n 2 3 1 0 0 0\n 3 4 1 0 0 0\n 4 5 1 0 0 0\n 5 6 1 0 0 0\n 6 7 1 0 0 0\n 1 8 1 0 0 0\n 2 9 2 0 0 0\n 3 10 1 1 0 0\n 4 11 1 1 0 0\n 5 12 1 1 0 0\nM END\n> <group>\nD-Sugars\n\n> <atomid>\n7\n\n> <bondid>\n6\n\n$$$$\nD-Tagatose\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 12 11 0 1 0 999 V2000\n -5.3565 3.2050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7786 2.4087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3570 1.5726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7842 0.7381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3640 -0.0678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7622 -0.8600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3090 -1.7005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7930 4.0234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7752 2.4259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -6.3552 1.5726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7806 0.7334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -6.3619 -0.0835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0\n 2 3 1 0 0 0\n 3 4 1 0 0 0\n 4 5 1 0 0 0\n 5 6 1 0 0 0\n 6 7 1 0 0 0\n 1 8 1 0 0 0\n 2 9 2 0 0 0\n 3 10 1 6 0 0\n 4 11 1 1 0 0\n 5 12 1 1 0 0\nM END\n> <group>\nD-Sugars\n\n> <atomid>\n7\n\n> <bondid>\n6\n\n$$$$\nD-Talose\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 12 11 0 1 0 999 V2000\n -4.0547 -0.8394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6275 -0.2413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0739 0.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6556 1.0131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0981 1.6148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6573 2.2102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0760 2.8301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7478 3.5023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9070 2.1918 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8445 1.6148 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9054 1.0325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8202 0.3709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0\n 2 3 1 0 0 0\n 3 4 1 0 0 0\n 4 5 1 0 0 0\n 5 6 1 0 0 0\n 7 8 2 0 0 0\n 6 7 1 0 0 0\n 6 9 1 1 0 0\n 5 10 1 6 0 0\n 4 11 1 1 0 0\n 3 12 1 1 0 0\nM END\n> <group>\nD-Sugars\n\n> <atomid>\n0\n\n> <bondid>\n0\n\n$$$$\nD-Threose\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 8 7 0 1 0 999 V2000\n -4.7339 0.2599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3006 0.8540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7343 1.4815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3045 2.1079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7353 2.7047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3079 3.3192 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5548 2.1114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4800 1.4815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0\n 2 3 1 0 0 0\n 3 4 1 0 0 0\n 4 5 1 0 0 0\n 5 6 2 0 0 0\n 4 7 1 1 0 0\n 3 8 1 1 0 0\nM END\n> <group>\nD-Sugars\n\n> <atomid>\n0\n\n> <bondid>\n0\n\n$$$$\nD-Xylose\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 10 9 0 1 0 999 V2000\n -3.7801 -0.0936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2157 0.4968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7755 1.1253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2075 1.7484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7745 2.3460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2083 2.9613 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2027 -0.7154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9517 1.7520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0272 1.1253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9597 0.4839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0\n 2 3 1 0 0 0\n 3 4 1 0 0 0\n 4 5 1 0 0 0\n 5 6 2 0 0 0\n 1 7 1 0 0 0\n 4 8 1 1 0 0\n 3 9 1 1 0 0\n 2 10 1 1 0 0\nM END\n> <group>\nD-Sugars\n\n> <atomid>\n6\n\n> <bondid>\n5\n\n$$$$\nD-Xylulose\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 10 9 0 1 0 999 V2000\n -2.9398 -0.2937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3754 0.3009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9352 0.9336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3672 1.5568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9342 2.1584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3638 2.7737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1827 0.9336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3623 -0.9196 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1235 0.2880 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1002 1.5539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0\n 2 3 1 0 0 0\n 3 4 1 0 0 0\n 4 5 1 0 0 0\n 5 6 1 0 0 0\n 3 7 1 1 0 0\n 1 8 1 0 0 0\n 2 9 1 1 0 0\n 4 10 2 0 0 0\nM END\n> <group>\nD-Sugars\n\n> <atomid>\n7\n\n> <bondid>\n6\n\n$$$$\n1_2_3-Oxadiazole\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 5 5 0 0 0 999 V2000\n 4.9500 -4.1780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2815 -3.6923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5368 -2.9063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3632 -2.9063 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6185 -3.6923 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2 3 2 0 0 0\n 1 2 1 0 0 0\n 3 4 1 0 0 0\n 4 5 2 0 0 0\n 5 1 1 0 0 0\nM END\n> <group>\nHeterocyclic Rings\n\n> <atomid>\n1\n\n> <bondid>\n0\n\n$$$$\nDioxane\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 6 6 0 0 0 999 V2000\n 4.2090 -3.4616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2090 -4.2884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9250 -4.7018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6410 -4.2884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6410 -3.4616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9250 -3.0482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 6 1 0 0 0\n 1 2 1 0 0 0\n 2 3 1 0 0 0\n 3 4 1 0 0 0\n 4 5 1 0 0 0\n 5 6 1 0 0 0\nM END\n> <group>\nHeterocyclic Rings\n\n> <atomid>\n0\n\n> <bondid>\n1\n\n$$$$\nFuran\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 5 5 0 0 0 999 V2000\n 4.9500 -4.1780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2815 -3.6923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5368 -2.9063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3632 -2.9063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6185 -3.6923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2 3 2 0 0 0\n 1 2 1 0 0 0\n 3 4 1 0 0 0\n 4 5 2 0 0 0\n 5 1 1 0 0 0\nM END\n> <group>\nHeterocyclic Rings\n\n> <atomid>\n1\n\n> <bondid>\n0\n\n$$$$\nImidazole\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 5 5 0 0 0 999 V2000\n 4.9500 -4.1780 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2815 -3.6923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5368 -2.9063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3632 -2.9063 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6185 -3.6923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2 3 2 0 0 0\n 1 2 1 0 0 0\n 3 4 1 0 0 0\n 4 5 2 0 0 0\n 5 1 1 0 0 0\nM END\n> <group>\nHeterocyclic Rings\n\n> <atomid>\n0\n\n> <bondid>\n0\n\n$$$$\nIndole\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 9 10 0 0 0 999 V2000\n 6.3344 -5.9612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7641 -5.9608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0506 -5.5480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7641 -6.7878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3344 -6.7915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0524 -7.2005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4800 -7.2028 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 9.1974 -6.7878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.1974 -5.9608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3 1 2 0 0 0\n 4 2 2 0 0 0\n 1 5 1 0 0 0\n 2 3 1 0 0 0\n 5 6 2 0 0 0\n 6 4 1 0 0 0\n 8 9 2 0 0 0\n 7 8 1 0 0 0\n 2 9 1 0 0 0\n 4 7 1 0 0 0\nM END\n> <group>\nHeterocyclic Rings\n\n> <atomid>\n6\n\n> <bondid>\n6\n\n$$$$\nIsoquinoline\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 10 11 0 0 0 999 V2000\n 7.2094 -5.7112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.6391 -5.7108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9256 -5.2980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.6391 -6.5378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2094 -6.5415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9274 -6.9505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.3533 -5.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.0698 -5.7124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.3584 -6.9529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.0717 -6.5353 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3 1 2 0 0 0\n 2 4 2 0 0 0\n 1 5 1 0 0 0\n 2 3 1 0 0 0\n 5 6 2 0 0 0\n 6 4 1 0 0 0\n 8 7 2 0 0 0\n 9 10 2 0 0 0\n 10 8 1 0 0 0\n 4 9 1 0 0 0\n 2 7 1 0 0 0\nM END\n> <group>\nHeterocyclic Rings\n\n> <atomid>\n8\n\n> <bondid>\n0\n\n$$$$\nIsoxazole\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 5 5 0 0 0 999 V2000\n 4.9500 -4.1780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2815 -3.6923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5368 -2.9063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3632 -2.9063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6185 -3.6923 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2 3 2 0 0 0\n 1 2 1 0 0 0\n 3 4 1 0 0 0\n 4 5 2 0 0 0\n 5 1 1 0 0 0\nM END\n> <group>\nHeterocyclic Rings\n\n> <atomid>\n2\n\n> <bondid>\n0\n\n$$$$\nMorpholine\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 6 6 0 0 0 999 V2000\n 4.2090 -3.4616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2090 -4.2884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9250 -4.7018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6410 -4.2884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6410 -3.4616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9250 -3.0482 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1 6 1 0 0 0\n 1 2 1 0 0 0\n 2 3 1 0 0 0\n 3 4 1 0 0 0\n 4 5 1 0 0 0\n 5 6 1 0 0 0\nM END\n> <group>\nHeterocyclic Rings\n\n> <atomid>\n5\n\n> <bondid>\n1\n\n$$$$\nOxazole\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 5 5 0 0 0 999 V2000\n 4.9500 -4.1780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2815 -3.6923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5368 -2.9063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3632 -2.9063 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6185 -3.6923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2 3 2 0 0 0\n 1 2 1 0 0 0\n 3 4 1 0 0 0\n 4 5 2 0 0 0\n 5 1 1 0 0 0\nM END\n> <group>\nHeterocyclic Rings\n\n> <atomid>\n4\n\n> <bondid>\n0\n\n$$$$\nPiperazine\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 6 6 0 0 0 999 V2000\n 4.2090 -3.4616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2090 -4.2884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9250 -4.7018 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6410 -4.2884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6410 -3.4616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9250 -3.0482 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1 6 1 0 0 0\n 1 2 1 0 0 0\n 2 3 1 0 0 0\n 3 4 1 0 0 0\n 4 5 1 0 0 0\n 5 6 1 0 0 0\nM END\n> <group>\nHeterocyclic Rings\n\n> <atomid>\n5\n\n> <bondid>\n1\n\n$$$$\nPiperidine\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 6 6 0 0 0 999 V2000\n 3.0000 -9.5098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0000 -10.3366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7160 -10.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4320 -10.3366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4320 -9.5098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7160 -9.0964 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1 6 1 0 0 0\n 1 2 1 0 0 0\n 2 3 1 0 0 0\n 3 4 1 0 0 0\n 4 5 1 0 0 0\n 5 6 1 0 0 0\nM END\n> <group>\nHeterocyclic Rings\n\n> <atomid>\n5\n\n> <bondid>\n0\n\n$$$$\nPurine\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 9 10 0 0 0 999 V2000\n 6.3344 -5.9612 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7641 -5.9608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0506 -5.5480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7641 -6.7878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3344 -6.7915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0524 -7.2005 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4800 -7.2028 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 9.1974 -6.7878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.1974 -5.9608 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3 1 2 0 0 0\n 4 2 2 0 0 0\n 1 5 1 0 0 0\n 2 3 1 0 0 0\n 5 6 2 0 0 0\n 6 4 1 0 0 0\n 8 9 2 0 0 0\n 7 8 1 0 0 0\n 2 9 1 0 0 0\n 4 7 1 0 0 0\nM END\n> <group>\nHeterocyclic Rings\n\n> <atomid>\n6\n\n> <bondid>\n7\n\n$$$$\nPyran\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 6 6 0 0 0 999 V2000\n 4.2090 -3.4616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2090 -4.2884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9250 -4.7018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6410 -4.2884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6410 -3.4616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9250 -3.0482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 6 1 0 0 0\n 1 2 1 0 0 0\n 2 3 1 0 0 0\n 3 4 1 0 0 0\n 4 5 1 0 0 0\n 5 6 1 0 0 0\nM END\n> <group>\nHeterocyclic Rings\n\n> <atomid>\n0\n\n> <bondid>\n1\n\n$$$$\nPyrazine\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 6 6 0 0 0 999 V2000\n 6.4094 -4.0362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8391 -4.0358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1256 -3.6230 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8391 -4.8628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4094 -4.8665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1274 -5.2755 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3 1 2 0 0 0\n 4 2 2 0 0 0\n 1 5 1 0 0 0\n 2 3 1 0 0 0\n 5 6 2 0 0 0\n 6 4 1 0 0 0\nM END\n> <group>\nHeterocyclic Rings\n\n> <atomid>\n0\n\n> <bondid>\n2\n\n$$$$\nPyrazol\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 5 5 0 0 0 999 V2000\n 4.9500 -4.1780 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2815 -3.6923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5368 -2.9063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3632 -2.9063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6185 -3.6923 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2 3 2 0 0 0\n 1 2 1 0 0 0\n 3 4 1 0 0 0\n 4 5 2 0 0 0\n 5 1 1 0 0 0\nM END\n> <group>\nHeterocyclic Rings\n\n> <atomid>\n0\n\n> <bondid>\n0\n\n$$$$\nPyridazine\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 6 6 0 0 0 999 V2000\n 6.4094 -4.0362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8391 -4.0358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1256 -3.6230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8391 -4.8628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4094 -4.8665 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1274 -5.2755 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3 1 2 0 0 0\n 4 2 2 0 0 0\n 1 5 1 0 0 0\n 2 3 1 0 0 0\n 5 6 2 0 0 0\n 6 4 1 0 0 0\nM END\n> <group>\nHeterocyclic Rings\n\n> <atomid>\n0\n\n> <bondid>\n0\n\n$$$$\nPyridine\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 6 6 0 0 0 999 V2000\n 6.4094 -4.0362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8391 -4.0358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1256 -3.6230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8391 -4.8628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4094 -4.8665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1274 -5.2755 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3 1 2 0 0 0\n 4 2 2 0 0 0\n 1 5 1 0 0 0\n 2 3 1 0 0 0\n 5 6 2 0 0 0\n 6 4 1 0 0 0\nM END\n> <group>\nHeterocyclic Rings\n\n> <atomid>\n3\n\n> <bondid>\n1\n\n$$$$\nPyridone\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 7 7 0 0 0 999 V2000\n 5.2590 -5.0116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2590 -5.8384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9750 -6.2518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6910 -5.8384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6910 -5.0116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9750 -4.5982 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5430 -4.5982 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 6 1 0 0 0\n 1 2 1 0 0 0\n 2 3 2 0 0 0\n 3 4 1 0 0 0\n 4 5 2 0 0 0\n 5 6 1 0 0 0\n 1 7 2 0 0 0\nM END\n> <group>\nHeterocyclic Rings\n\n> <atomid>\n5\n\n> <bondid>\n5\n\n$$$$\nPyrimidine\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 6 6 0 0 0 999 V2000\n 6.4094 -4.0362 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8391 -4.0358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1256 -3.6230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8391 -4.8628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4094 -4.8665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1274 -5.2755 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3 1 2 0 0 0\n 4 2 2 0 0 0\n 1 5 1 0 0 0\n 2 3 1 0 0 0\n 5 6 2 0 0 0\n 6 4 1 0 0 0\nM END\n> <group>\nHeterocyclic Rings\n\n> <atomid>\n4\n\n> <bondid>\n1\n\n$$$$\nPyrole\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 5 5 0 0 0 999 V2000\n 3.6685 -10.0843 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0000 -9.5986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2553 -8.8126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0817 -8.8126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3370 -9.5986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2 3 2 0 0 0\n 1 2 1 0 0 0\n 3 4 1 0 0 0\n 4 5 2 0 0 0\n 5 1 1 0 0 0\nM END\n> <group>\nHeterocyclic Rings\n\n$$$$\nPyrone\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 7 7 0 0 0 999 V2000\n 5.2590 -5.0116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2590 -5.8384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9750 -6.2518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6910 -5.8384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6910 -5.0116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9750 -4.5982 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5430 -4.5982 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 6 1 0 0 0\n 1 2 1 0 0 0\n 2 3 2 0 0 0\n 3 4 1 0 0 0\n 4 5 2 0 0 0\n 5 6 1 0 0 0\n 1 7 2 0 0 0\nM END\n> <group>\nHeterocyclic Rings\n\n> <atomid>\n4\n\n> <bondid>\n4\n\n$$$$\nPyrrolidine\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 5 5 0 0 0 999 V2000\n 3.7210 -3.9181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3632 -3.3980 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0779 -3.8107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8532 -4.6492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0171 -4.6492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2 3 1 0 0 0\n 1 2 1 0 0 0\n 3 4 1 0 0 0\n 4 5 1 0 0 0\n 5 1 1 0 0 0\nM END\n> <group>\nHeterocyclic Rings\n\n> <atomid>\n1\n\n> <bondid>\n2\n\n$$$$\nQuinoline\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 10 11 0 0 0 999 V2000\n 7.2094 -5.7112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.6391 -5.7108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9256 -5.2980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.6391 -6.5378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2094 -6.5415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9274 -6.9505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.3533 -5.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.0698 -5.7124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.3584 -6.9529 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 10.0717 -6.5353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3 1 2 0 0 0\n 2 4 2 0 0 0\n 1 5 1 0 0 0\n 2 3 1 0 0 0\n 5 6 2 0 0 0\n 6 4 1 0 0 0\n 8 7 2 0 0 0\n 9 10 2 0 0 0\n 10 8 1 0 0 0\n 4 9 1 0 0 0\n 2 7 1 0 0 0\nM END\n> <group>\nHeterocyclic Rings\n\n> <atomid>\n9\n\n> <bondid>\n8\n\n$$$$\nTetrahydrofuran\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 5 5 0 0 0 999 V2000\n 3.7210 -3.9181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3632 -3.3980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0779 -3.8107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8532 -4.6492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0171 -4.6492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2 3 1 0 0 0\n 1 2 1 0 0 0\n 3 4 1 0 0 0\n 4 5 1 0 0 0\n 5 1 1 0 0 0\nM END\n> <group>\nHeterocyclic Rings\n\n> <atomid>\n2\n\n> <bondid>\n2\n\n$$$$\nTetrahydrothiophene\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 5 5 0 0 0 999 V2000\n 3.7210 -3.9181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3632 -3.3980 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0779 -3.8107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8532 -4.6492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0171 -4.6492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2 3 1 0 0 0\n 1 2 1 0 0 0\n 3 4 1 0 0 0\n 4 5 1 0 0 0\n 5 1 1 0 0 0\nM END\n> <group>\nHeterocyclic Rings\n\n> <atomid>\n2\n\n> <bondid>\n2\n\n$$$$\nTetrazole\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 5 5 0 0 0 999 V2000\n 4.9500 -4.1780 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2815 -3.6923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5368 -2.9063 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3632 -2.9063 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6185 -3.6923 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2 3 2 0 0 0\n 1 2 1 0 0 0\n 3 4 1 0 0 0\n 4 5 2 0 0 0\n 5 1 1 0 0 0\nM END\n> <group>\nHeterocyclic Rings\n\n> <atomid>\n0\n\n> <bondid>\n1\n\n$$$$\nThiophene\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 5 5 0 0 0 999 V2000\n 4.9500 -4.1780 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2815 -3.6923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5368 -2.9063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3632 -2.9063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6185 -3.6923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2 3 2 0 0 0\n 1 2 1 0 0 0\n 3 4 1 0 0 0\n 4 5 2 0 0 0\n 5 1 1 0 0 0\nM END\n> <group>\nHeterocyclic Rings\n\n> <atomid>\n4\n\n> <bondid>\n3\n\n$$$$\nTriazine\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 6 6 0 0 0 999 V2000\n 6.4094 -4.0362 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8391 -4.0358 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1256 -3.6230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8391 -4.8628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4094 -4.8665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1274 -5.2755 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3 1 2 0 0 0\n 4 2 2 0 0 0\n 1 5 1 0 0 0\n 2 3 1 0 0 0\n 5 6 2 0 0 0\n 6 4 1 0 0 0\nM END\n> <group>\nHeterocyclic Rings\n\n> <atomid>\n3\n\n> <bondid>\n1\n\n$$$$\nTriazole\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 5 5 0 0 0 999 V2000\n 4.9500 -4.1780 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2815 -3.6923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5368 -2.9063 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3632 -2.9063 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6185 -3.6923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2 3 2 0 0 0\n 1 2 1 0 0 0\n 3 4 1 0 0 0\n 4 5 2 0 0 0\n 5 1 1 0 0 0\nM END\n> <group>\nHeterocyclic Rings\n\n> <atomid>\n0\n\n> <bondid>\n1\n\n$$$$\nALA-L-Alanine\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 6 5 0 1 0 999 V2000\n 13.6700 -6.8246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.6700 -5.8249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.8002 -5.3251 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 14.5334 -5.3251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.5334 -4.3254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 15.3998 -5.8240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0\n 2 3 1 6 0 0\n 2 4 1 0 0 0\n 4 5 2 0 0 0\n 4 6 1 0 0 0\nM END\n> <group>\nL-Amino Acids\n\n> <atomid>\n2\n\n> <bondid>\n0\n\n$$$$\nARG-L-Arginine\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 12 11 0 1 0 999 V2000\n 12.0694 -4.2443 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 12.7765 -4.9514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.5148 -5.9202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.5506 -6.1773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.2934 -7.1415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.3248 -7.4032 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 10.0676 -8.3674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.1033 -8.6246 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 10.7747 -9.0745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 13.7407 -4.6943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.0024 -3.7255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 14.4467 -5.4025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 6 0 0\n 2 3 1 0 0 0\n 2 10 1 0 0 0\n 3 4 1 0 0 0\n 4 5 1 0 0 0\n 5 6 1 0 0 0\n 6 7 1 0 0 0\n 7 8 1 0 0 0\n 7 9 2 0 0 0\n 10 11 2 0 0 0\n 10 12 1 0 0 0\nM END\n> <group>\nL-Amino Acids\n\n> <atomid>\n0\n\n> <bondid>\n7\n\n$$$$\nASN-L-Asparagine\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 9 8 0 1 0 999 V2000\n 10.8319 -5.4762 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 11.6977 -5.9761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.6989 -6.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.8342 -7.4719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.8321 -8.4753 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 9.9683 -6.9719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 12.5657 -5.4726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.5645 -4.4747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 13.4317 -5.9725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 6 0 0\n 2 3 1 0 0 0\n 2 7 1 0 0 0\n 3 4 1 0 0 0\n 4 5 1 0 0 0\n 4 6 2 0 0 0\n 7 8 2 0 0 0\n 7 9 1 0 0 0\nM END\n> <group>\nL-Amino Acids\n\n> <atomid>\n0\n\n> <bondid>\n4\n\n$$$$\nASP-L-Aspartic acid\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 9 8 0 1 0 999 V2000\n 10.7814 -5.6761 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 11.6474 -6.1761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.6486 -7.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.7839 -7.6718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.7818 -8.6752 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 9.9179 -7.1719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 12.5154 -5.6726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.5142 -4.6748 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 13.3821 -6.1711 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 6 0 0\n 2 3 1 0 0 0\n 2 7 1 0 0 0\n 3 4 1 0 0 0\n 4 5 1 0 0 0\n 4 6 2 0 0 0\n 7 8 2 0 0 0\n 7 9 1 0 0 0\nM END\n> <group>\nL-Amino Acids\n\n> <atomid>\n0\n\n> <bondid>\n4\n\n$$$$\nCYS-L-Cysteine\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 7 6 0 1 0 999 V2000\n 6.9511 -4.7004 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8205 -5.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8205 -6.1991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9511 -6.6987 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0\n 8.6834 -4.7004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.6834 -3.7013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 9.5489 -5.1995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 6 0 0\n 2 3 1 0 0 0\n 2 5 1 0 0 0\n 3 4 1 0 0 0\n 5 6 2 0 0 0\n 5 7 1 0 0 0\nM END\n> <group>\nL-Amino Acids\n\n> <atomid>\n0\n\n> <bondid>\n3\n\n$$$$\nGLN-L-Glutamine\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 10 9 0 1 0 999 V2000\n 11.1341 -5.3758 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 12.0002 -5.8759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.0015 -6.8739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.1332 -7.3776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.1344 -8.3757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.2695 -8.8736 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 12.0006 -8.8757 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 12.8652 -5.3779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.8673 -4.3743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 13.7305 -5.8794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 6 0 0\n 2 3 1 0 0 0\n 2 8 1 0 0 0\n 3 4 1 0 0 0\n 4 5 1 0 0 0\n 5 6 1 0 0 0\n 5 7 2 0 0 0\n 8 9 2 0 0 0\n 8 10 1 0 0 0\nM END\n> <group>\nL-Amino Acids\n\n> <atomid>\n0\n\n> <bondid>\n5\n\n$$$$\nGLU-L-Glutamic acid\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 10 9 0 1 0 999 V2000\n 11.4591 -5.3259 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 12.3252 -5.8259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.3265 -6.8240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.4582 -7.3276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.4594 -8.3256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.5945 -8.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 12.3256 -8.8257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 13.1902 -5.3279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.1923 -4.3243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 14.0555 -5.8295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 6 0 0\n 2 3 1 0 0 0\n 2 8 1 0 0 0\n 3 4 1 0 0 0\n 4 5 1 0 0 0\n 5 6 1 0 0 0\n 5 7 2 0 0 0\n 8 9 2 0 0 0\n 8 10 1 0 0 0\nM END\n> <group>\nL-Amino Acids\n\n> <atomid>\n0\n\n> <bondid>\n5\n\n$$$$\nGLY-Glycine\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 5 4 0 0 0 999 V2000\n 10.6670 -7.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.5331 -6.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.8010 -6.8750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 12.3990 -7.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 11.5331 -5.8750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0\n 1 3 1 0 0 0\n 2 4 1 0 0 0\n 2 5 2 0 0 0\nM END\n> <group>\nL-Amino Acids\n\n> <atomid>\n2\n\n> <bondid>\n1\n\n$$$$\nHIS-L-Histidine\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 11 11 0 1 0 999 V2000\n 11.4910 -6.5739 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 12.3584 -7.0771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.3572 -8.0742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.4919 -8.5738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.3861 -9.5713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.4100 -9.7753 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 9.9104 -8.9099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.5750 -8.1667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 13.2237 -6.5775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.2217 -5.5747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 14.0896 -7.0762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 6 0 0\n 2 3 1 0 0 0\n 2 9 1 0 0 0\n 3 4 1 0 0 0\n 4 5 2 0 0 0\n 4 8 1 0 0 0\n 5 6 1 0 0 0\n 6 7 1 0 0 0\n 7 8 2 0 0 0\n 9 10 2 0 0 0\n 9 11 1 0 0 0\nM END\n> <group>\nL-Amino Acids\n\n> <atomid>\n0\n\n> <bondid>\n1\n\n$$$$\nILE-L-Isoleucine\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 9 8 0 1 0 999 V2000\n 11.8001 -9.8252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.8020 -8.8218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.6668 -8.3239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.5327 -8.8239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.6656 -7.3261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.7997 -6.8261 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 13.5336 -6.8225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.5324 -5.8248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 14.4003 -7.3211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0\n 2 3 1 0 0 0\n 3 4 1 1 0 0\n 3 5 1 0 0 0\n 5 6 1 6 0 0\n 5 7 1 0 0 0\n 7 8 2 0 0 0\n 7 9 1 0 0 0\nM END\n> <group>\nL-Amino Acids\n\n> <atomid>\n5\n\n> <bondid>\n0\n\n$$$$\nLEU-L-Leucine\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 9 8 0 1 0 999 V2000\n 12.2568 -9.3502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.2588 -8.3468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.3929 -7.8469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.1235 -7.8489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.1224 -6.8511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.2564 -6.3511 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 13.9903 -6.3475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.9891 -5.3498 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 14.8571 -6.8461 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0\n 2 3 1 0 0 0\n 2 4 1 0 0 0\n 4 5 1 0 0 0\n 5 6 1 6 0 0\n 5 7 1 0 0 0\n 7 8 2 0 0 0\n 7 9 1 0 0 0\nM END\n> <group>\nL-Amino Acids\n\n> <atomid>\n5\n\n> <bondid>\n0\n\n$$$$\nLYS-L-Lysine\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 10 9 0 1 0 999 V2000\n 10.6692 -9.3254 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 10.6712 -8.3221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.5358 -7.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.5346 -6.8266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.4025 -6.3233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.4013 -5.3256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.5355 -4.8257 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 13.2659 -4.8278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.2679 -3.8246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 14.1308 -5.3291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0\n 2 3 1 0 0 0\n 3 4 1 0 0 0\n 4 5 1 0 0 0\n 5 6 1 0 0 0\n 6 7 1 6 0 0\n 6 8 1 0 0 0\n 8 9 2 0 0 0\n 8 10 1 0 0 0\nM END\n> <group>\nL-Amino Acids\n\n> <atomid>\n6\n\n> <bondid>\n0\n\n$$$$\nMET-L-Methionine\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 9 8 0 1 0 999 V2000\n 11.6195 -9.8247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.4844 -9.3267 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0\n 12.4832 -8.3287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.3515 -7.8251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.3502 -6.8270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.4841 -6.3270 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 14.2152 -6.3290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.2173 -5.3253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 15.0805 -6.8304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0\n 2 3 1 0 0 0\n 3 4 1 0 0 0\n 4 5 1 0 0 0\n 5 6 1 6 0 0\n 5 7 1 0 0 0\n 7 8 2 0 0 0\n 7 9 1 0 0 0\nM END\n> <group>\nL-Amino Acids\n\n> <atomid>\n5\n\n> <bondid>\n0\n\n$$$$\nPHE-L-Phenylalanine\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 11 11 0 1 0 999 V2000\n 12.5510 -6.0250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 13.4169 -6.5249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.2830 -6.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.2830 -5.0250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 15.1490 -6.5249 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 13.4169 -7.5249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.5510 -8.0249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.5510 -9.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.4169 -9.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.2830 -9.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.2830 -8.0249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 6 0 0\n 2 3 1 0 0 0\n 2 6 1 0 0 0\n 3 4 2 0 0 0\n 3 5 1 0 0 0\n 6 7 1 0 0 0\n 6 11 2 0 0 0\n 7 8 2 0 0 0\n 8 9 1 0 0 0\n 9 10 2 0 0 0\n 10 11 1 0 0 0\nM END\n> <group>\nL-Amino Acids\n\n> <atomid>\n0\n\n> <bondid>\n0\n\n$$$$\nPRO-L-Proline\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 8 8 0 1 0 999 V2000\n 10.6969 -1.7001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 10.6956 -2.6978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.8298 -3.1977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.7240 -4.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7473 -4.3999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.2474 -3.5340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.9124 -2.7903 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 11.4026 -3.4047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0 0 0\n 3 2 1 6 0 0\n 2 8 1 0 0 0\n 3 4 1 0 0 0\n 3 7 1 0 0 0\n 4 5 1 0 0 0\n 5 6 1 0 0 0\n 6 7 1 0 0 0\nM END\n> <group>\nL-Amino Acids\n\n> <atomid>\n6\n\n> <bondid>\n2\n\n$$$$\nSER-L-Serine\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 7 6 0 1 0 999 V2000\n 10.3261 -6.8754 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 11.1955 -7.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.1955 -8.3741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.3261 -8.8737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 12.0584 -6.8754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.0584 -5.8763 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 12.9239 -7.3745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 6 0 0\n 2 3 1 0 0 0\n 2 5 1 0 0 0\n 3 4 1 0 0 0\n 5 6 2 0 0 0\n 5 7 1 0 0 0\nM END\n> <group>\nL-Amino Acids\n\n> <atomid>\n0\n\n> <bondid>\n3\n\n$$$$\nTHR-L-Threonine\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 8 7 0 1 0 999 V2000\n 11.5255 -8.1243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.3953 -7.6246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.2586 -8.1243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 12.3953 -6.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.5255 -6.1252 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 13.2586 -6.1252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.2586 -5.1257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 14.1245 -6.6245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0\n 2 3 1 6 0 0\n 2 4 1 0 0 0\n 4 5 1 6 0 0\n 4 6 1 0 0 0\n 6 7 2 0 0 0\n 6 8 1 0 0 0\nM END\n> <group>\nL-Amino Acids\n\n> <atomid>\n4\n\n> <bondid>\n0\n\n$$$$\nTRP-L-Tryptophan\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 15 16 0 1 0 999 V2000\n 11.9929 -5.3065 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 12.8877 -5.7594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.9408 -6.7608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.0974 -7.3028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.1680 -6.9465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.5350 -7.7214 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 11.0834 -8.5631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.0497 -8.3041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.7565 -9.0092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.4968 -9.9732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.5306 -10.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.8239 -9.5270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.7230 -5.2128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.6717 -4.2179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 14.6150 -5.6658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 6 0 0\n 2 3 1 0 0 0\n 2 13 1 0 0 0\n 3 4 1 0 0 0\n 4 5 2 0 0 0\n 4 8 1 0 0 0\n 5 6 1 0 0 0\n 6 7 1 0 0 0\n 7 8 2 0 0 0\n 7 12 1 0 0 0\n 8 9 1 0 0 0\n 9 10 2 0 0 0\n 10 11 1 0 0 0\n 11 12 2 0 0 0\n 13 14 2 0 0 0\n 13 15 1 0 0 0\nM END\n> <group>\nL-Amino Acids\n\n> <atomid>\n0\n\n> <bondid>\n15\n\n$$$$\nTYR-L-Tyrosine\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 13 13 0 1 0 999 V2000\n 12.5019 -5.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 13.3670 -6.3231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.3658 -7.3212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.4995 -7.8214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.5016 -8.8251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.6354 -9.3253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.7671 -8.8216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.9008 -9.3217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 10.7683 -7.8234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.6344 -7.3233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.2333 -5.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.2344 -4.8247 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 15.0992 -6.3235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 6 0 0\n 2 3 1 0 0 0\n 2 11 1 0 0 0\n 3 4 1 0 0 0\n 4 5 2 0 0 0\n 4 10 1 0 0 0\n 5 6 1 0 0 0\n 6 7 2 0 0 0\n 7 8 1 0 0 0\n 7 9 1 0 0 0\n 9 10 2 0 0 0\n 11 12 2 0 0 0\n 11 13 1 0 0 0\nM END\n> <group>\nL-Amino Acids\n\n> <atomid>\n0\n\n> <bondid>\n8\n\n$$$$\nVAL-L-Valine\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 8 7 0 1 0 999 V2000\n 10.8255 -8.9494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.6953 -8.4496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.5586 -8.9494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.6953 -7.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.8255 -6.9502 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 12.5586 -6.9502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.5586 -5.9506 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 13.4245 -7.4494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0\n 2 3 1 0 0 0\n 2 4 1 0 0 0\n 4 5 1 6 0 0\n 4 6 1 0 0 0\n 6 7 2 0 0 0\n 6 8 1 0 0 0\nM END\n> <group>\nL-Amino Acids\n\n> <atomid>\n4\n\n> <bondid>\n0\n\n$$$$\nAdenine\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 10 11 0 0 0 999 V2000\n 3.4903 -2.0759 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1974 -1.8369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0000 -1.3637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1974 -0.9421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9070 -2.2584 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4956 -0.6934 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8834 -0.5386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6333 -1.8449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6333 -0.9769 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8834 0.2478 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0\n 1 3 1 0 0 0\n 2 4 2 0 0 0\n 2 5 1 0 0 0\n 3 6 2 0 0 0\n 4 7 1 0 0 0\n 5 8 2 0 0 0\n 7 9 2 0 0 0\n 7 10 1 0 0 0\n 4 6 1 0 0 0\n 8 9 1 0 0 0\nM END\n> <group>\nNucleobases\n\n> <atomid>\n0\n\n> <bondid>\n1\n\n$$$$\nCytosine\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 8 8 0 0 0 999 V2000\n 3.7084 -1.9709 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4211 -1.5561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0000 -1.5602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4211 -0.7296 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1335 -1.9667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0000 -0.7338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7050 -0.3230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7050 0.4994 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0\n 1 3 1 0 0 0\n 2 4 1 0 0 0\n 2 5 2 0 0 0\n 3 6 2 0 0 0\n 4 7 2 0 0 0\n 7 8 1 0 0 0\n 6 7 1 0 0 0\nM END\n> <group>\nNucleobases\n\n> <atomid>\n0\n\n> <bondid>\n1\n\n$$$$\nGuanine\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 11 12 0 0 0 999 V2000\n 3.4897 0.3839 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1974 0.6221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0000 1.0969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1974 1.5215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9066 0.2000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5004 1.7668 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8887 1.9244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6377 0.6171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6377 1.4853 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8887 2.7154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3288 0.2133 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0\n 1 3 1 0 0 0\n 2 4 2 0 0 0\n 2 5 1 0 0 0\n 3 6 2 0 0 0\n 4 7 1 0 0 0\n 5 8 2 0 0 0\n 7 9 1 0 0 0\n 7 10 2 0 0 0\n 4 6 1 0 0 0\n 8 9 1 0 0 0\n 8 11 1 0 0 0\nM END\n> <group>\nNucleobases\n\n> <atomid>\n0\n\n> <bondid>\n1\n\n$$$$\nThymine\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 9 9 0 0 0 999 V2000\n 2.4396 -1.5954 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1523 -1.1809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7188 -1.1806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1523 -0.3502 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8646 -1.5913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7189 -0.3543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4364 0.0565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4364 0.8829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0104 0.0579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0\n 1 3 1 0 0 0\n 2 4 1 0 0 0\n 2 5 2 0 0 0\n 3 6 2 0 0 0\n 4 7 1 0 0 0\n 7 8 2 0 0 0\n 6 7 1 0 0 0\n 6 9 1 0 0 0\nM END\n> <group>\nNucleobases\n\n> <atomid>\n0\n\n> <bondid>\n1\n\n$$$$\nUracil\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 8 8 0 0 0 999 V2000\n 3.7124 -0.5250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4252 -0.1064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0000 -0.1145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4252 0.7243 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1458 -0.5209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0000 0.7202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7092 1.1310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7092 1.9576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0\n 1 3 1 0 0 0\n 2 4 1 0 0 0\n 2 5 2 0 0 0\n 3 6 2 0 0 0\n 4 7 1 0 0 0\n 7 8 2 0 0 0\n 6 7 1 0 0 0\nM END\n> <group>\nNucleobases\n\n> <atomid>\n0\n\n> <bondid>\n1\n\n$$$$\nRibose\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 14 14 0 1 0 999 V2000\n 3.6483 -1.5101 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6483 -2.8768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6030 -2.5039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5685 -2.8768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9582 -3.4695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2479 -3.4695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2479 -2.2377 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2479 -4.2134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9582 -2.2333 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9582 -4.2134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5685 -2.0518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7706 -2.0564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5685 -3.8042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6483 -3.6834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 0 0 0\n 2 3 1 0 0 0\n 3 4 1 0 0 0\n 4 5 1 1 0 0\n 5 6 1 1 0 0\n 2 6 1 1 0 0\n 6 7 1 0 0 0\n 6 8 1 0 0 0\n 5 9 1 0 0 0\n 5 10 1 0 0 0\n 4 11 1 0 0 0\n 11 12 1 0 0 0\n 4 13 1 0 0 0\n 2 14 1 0 0 0\nM END\n> <group>\nNucleobases\n\n> <atomid>\n0\n\n> <bondid>\n11\n\n$$$$\nDeoxyribose\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 14 14 0 0 0 999 V2000\n 11.5961 -4.0092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 11.5961 -5.4644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.1697 -6.0955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.7965 -6.0955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.3815 -5.4644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.4831 -5.0674 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 9.3815 -4.5860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5320 -4.5909 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 9.3815 -6.4519 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0\n 9.7965 -4.7792 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0\n 9.7965 -6.8876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 11.1697 -4.7839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0\n 11.1697 -6.8876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0\n 11.5961 -6.3232 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2 6 1 0 0 0\n 6 5 1 0 0 0\n 5 4 1 0 0 0\n 4 3 1 0 0 0\n 2 3 1 0 0 0\n 2 1 1 0 0 0\n 5 7 1 0 0 0\n 7 8 1 0 0 0\n 5 9 1 0 0 0\n 4 10 1 0 0 0\n 4 11 1 0 0 0\n 3 12 1 0 0 0\n 3 13 1 0 0 0\n 2 14 1 0 0 0\nM END\n> <group>\nNucleobases\n\n> <atomid>\n0\n\n> <bondid>\n7\n\n$$$$\nRibose monophosphate\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 18 18 0 1 0 999 V2000\n 14.4831 -3.7504 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 14.4831 -5.1570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.4073 -4.7732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 12.3426 -5.1570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.7437 -5.7670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.0710 -5.7670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.0710 -4.4993 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0\n 14.0710 -6.5326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 12.7437 -4.4947 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0\n 12.7437 -6.5326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 12.3426 -4.3079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.3426 -6.1115 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0\n 14.4831 -5.9871 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0\n 11.2261 -4.3001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 10.3520 -4.3001 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0\n 9.4739 -4.3001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 10.3520 -3.4183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 10.3520 -5.1818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 0 0 0\n 2 3 1 0 0 0\n 3 4 1 0 0 0\n 4 5 1 1 0 0\n 5 6 1 1 0 0\n 2 6 1 1 0 0\n 6 7 1 0 0 0\n 6 8 1 0 0 0\n 5 9 1 0 0 0\n 5 10 1 0 0 0\n 4 11 1 0 0 0\n 4 12 1 0 0 0\n 2 13 1 0 0 0\n 14 15 1 0 0 0\n 15 16 1 0 0 0\n 15 17 2 0 0 0\n 15 18 1 0 0 0\n 11 14 1 0 0 0\nM END\n> <group>\nNucleobases\n\n> <atomid>\n0\n\n> <bondid>\n14\n\n$$$$\nDeoxyribose monophosphate\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 18 18 0 0 0 999 V2000\n 11.5961 -4.0092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 11.5961 -5.4644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.1697 -6.0955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.7965 -6.0955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.3815 -5.4644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.4831 -5.0674 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 9.3815 -4.5860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5320 -4.5909 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6579 -4.5909 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7798 -4.5909 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6579 -3.7091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6579 -5.4726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 9.3815 -6.4519 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0\n 9.7965 -4.7792 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0\n 9.7965 -6.8876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 11.1697 -4.7839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0\n 11.1697 -6.8876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0\n 11.5961 -6.3232 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2 6 1 0 0 0\n 6 5 1 0 0 0\n 5 4 1 0 0 0\n 4 3 1 0 0 0\n 2 3 1 0 0 0\n 2 1 1 0 0 0\n 5 7 1 0 0 0\n 7 8 1 0 0 0\n 8 9 1 0 0 0\n 9 10 1 0 0 0\n 9 11 2 0 0 0\n 9 12 1 0 0 0\n 5 13 1 0 0 0\n 4 14 1 0 0 0\n 4 15 1 0 0 0\n 3 16 1 0 0 0\n 3 17 1 0 0 0\n 2 18 1 0 0 0\nM END\n> <group>\nNucleobases\n\n> <atomid>\n0\n\n> <bondid>\n9\n\n$$$$\nAdenosine monophosphate\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 23 25 0 1 0 999 V2000\n 13.0195 -10.5215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 12.3520 -10.8431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.6070 -11.4643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.4320 -11.4643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.6869 -10.8431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.6070 -12.2893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 12.3520 -10.0181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.5270 -10.0181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 13.6869 -10.0181 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 15.1983 -8.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 15.9127 -8.9796 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 15.9127 -9.8046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 15.1983 -10.2171 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 14.4838 -9.8046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.7568 -8.6851 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 14.4838 -8.9796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.2376 -9.3262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 15.1983 -7.7420 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 13.4320 -12.2893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 10.7020 -10.0181 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0\n 10.7020 -9.1931 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 10.7020 -10.8431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 9.8770 -10.0181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0\n 1 5 1 0 0 0\n 2 3 1 1 0 0\n 2 7 1 0 0 0\n 3 4 1 1 0 0\n 3 6 1 0 0 0\n 5 4 1 1 0 0\n 5 9 1 0 0 0\n 7 8 1 0 0 0\n 14 9 1 0 0 0\n 9 17 1 0 0 0\n 10 11 2 0 0 0\n 10 16 1 0 0 0\n 10 18 1 0 0 0\n 11 12 1 0 0 0\n 12 13 2 0 0 0\n 13 14 1 0 0 0\n 16 14 2 0 0 0\n 15 16 1 0 0 0\n 15 17 2 0 0 0\n 4 19 1 0 0 0\n 8 20 1 0 0 0\n 20 21 2 0 0 0\n 20 22 1 0 0 0\n 20 23 1 0 0 0\nM END\n> <group>\nNucleobases\n\n> <atomid>\n22\n\n> <bondid>\n24\n\n$$$$\nAdenosine diphosphate\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 27 29 0 1 0 999 V2000\n 11.2820 -9.5684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 10.6145 -9.8900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.8695 -10.5112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.6945 -10.5112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.9494 -9.8900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.8695 -11.3362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 10.6145 -9.0650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.7895 -9.0650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 11.9494 -9.0650 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 13.4608 -7.6139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.1752 -8.0265 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 14.1752 -8.8515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.4608 -9.2640 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 12.7463 -8.8515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.0193 -7.7320 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 12.7463 -8.0265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.5001 -8.3731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.4608 -6.7889 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 11.6945 -11.3362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 8.9645 -9.0650 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0\n 8.9645 -8.2400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 8.9645 -9.8900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 8.1395 -9.0650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3145 -9.0650 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3145 -8.2400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3145 -9.8900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4895 -9.0650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0\n 1 5 1 0 0 0\n 2 3 1 1 0 0\n 2 7 1 0 0 0\n 3 4 1 1 0 0\n 3 6 1 0 0 0\n 5 4 1 1 0 0\n 5 9 1 0 0 0\n 7 8 1 0 0 0\n 14 9 1 0 0 0\n 9 17 1 0 0 0\n 10 11 2 0 0 0\n 10 16 1 0 0 0\n 10 18 1 0 0 0\n 11 12 1 0 0 0\n 12 13 2 0 0 0\n 13 14 1 0 0 0\n 16 14 2 0 0 0\n 15 16 1 0 0 0\n 15 17 2 0 0 0\n 4 19 1 0 0 0\n 8 20 1 0 0 0\n 20 21 2 0 0 0\n 20 22 1 0 0 0\n 20 23 1 0 0 0\n 23 24 1 0 0 0\n 24 25 2 0 0 0\n 24 26 1 0 0 0\n 24 27 1 0 0 0\nM END\n> <group>\nNucleobases\n\n> <atomid>\n26\n\n> <bondid>\n28\n\n$$$$\nAdenosine triphosphate\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 31 33 0 1 0 999 V2000\n 14.6695 -10.5215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 14.0020 -10.8431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.2570 -11.4643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 15.0820 -11.4643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 15.3369 -10.8431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.2570 -12.2893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 14.0020 -10.0181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.1770 -10.0181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 15.3369 -10.0181 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 16.8483 -8.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 17.5627 -8.9796 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 17.5627 -9.8046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 16.8483 -10.2171 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 16.1338 -9.8046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 15.4068 -8.6851 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 16.1338 -8.9796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.8876 -9.3262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 16.8483 -7.7420 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 15.0820 -12.2893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 12.3520 -10.0181 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0\n 12.3520 -9.1931 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 12.3520 -10.8431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 11.5270 -10.0181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 10.7020 -10.0181 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0\n 10.7020 -9.1931 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 10.7020 -10.8431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 9.8770 -10.0181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 9.0520 -10.0181 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0\n 9.0520 -9.1931 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 9.0520 -10.8431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 8.2270 -10.0181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0\n 1 5 1 0 0 0\n 2 3 1 1 0 0\n 2 7 1 0 0 0\n 3 4 1 1 0 0\n 3 6 1 0 0 0\n 5 4 1 1 0 0\n 5 9 1 0 0 0\n 7 8 1 0 0 0\n 14 9 1 0 0 0\n 9 17 1 0 0 0\n 10 11 2 0 0 0\n 10 16 1 0 0 0\n 10 18 1 0 0 0\n 11 12 1 0 0 0\n 12 13 2 0 0 0\n 13 14 1 0 0 0\n 16 14 2 0 0 0\n 15 16 1 0 0 0\n 15 17 2 0 0 0\n 4 19 1 0 0 0\n 8 20 1 0 0 0\n 20 21 2 0 0 0\n 20 22 1 0 0 0\n 20 23 1 0 0 0\n 23 24 1 0 0 0\n 24 25 2 0 0 0\n 24 26 1 0 0 0\n 24 27 1 0 0 0\n 27 28 1 0 0 0\n 28 29 2 0 0 0\n 28 30 1 0 0 0\n 28 31 1 0 0 0\nM END\n> <group>\nNucleobases\n\n> <atomid>\n30\n\n> <bondid>\n32\n\n$$$$\nBenzene\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 6 6 0 0 0 999 V2000\n 0.6548 2.2452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0813 2.2456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3694 2.6575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0813 1.4204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6548 1.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3712 1.0086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3 1 2 0 0 0\n 4 2 2 0 0 0\n 1 5 1 0 0 0\n 2 3 1 0 0 0\n 5 6 2 0 0 0\n 6 4 1 0 0 0\nM END\n> <group>\nRings\n\n> <atomid>\n0\n\n> <bondid>\n0\n\n$$$$\nBoat\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 6 6 0 0 0 999 V2000\n 5.8944 2.4444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4777 2.4444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.4166 3.9499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9277 3.9666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2722 3.2222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.0277 3.2222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0\n 2 3 1 0 0 0\n 1 4 1 0 0 0\n 4 5 1 0 0 0\n 5 6 1 0 0 0\n 6 3 1 0 0 0\nM END\n> <group>\nRings\n\n> <atomid>\n3\n\n> <bondid>\n2\n\n$$$$\nChair\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 6 6 0 0 0 999 V2000\n 8.5333 5.5888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.1166 6.6110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.9111 6.0833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2555 6.0833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.0277 5.5888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.6166 6.6222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0\n 2 3 1 0 0 0\n 1 4 1 0 0 0\n 4 5 1 0 0 0\n 5 6 1 0 0 0\n 6 3 1 0 0 0\nM END\n> <group>\nRings\n\n> <atomid>\n0\n\n> <bondid>\n0\n\n$$$$\nChair1\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 6 6 0 0 0 999 V2000\n 4.9944 2.4555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7388 3.0777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2777 2.1666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.4055 4.1610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5333 3.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1166 4.4555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0\n 2 3 1 0 0 0\n 3 4 1 0 0 0\n 4 5 1 0 0 0\n 5 6 1 0 0 0\n 6 1 1 0 0 0\nM END\n> <group>\nRings\n\n> <atomid>\n0\n\n> <bondid>\n0\n\n$$$$\nChair2\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 6 6 0 0 0 999 V2000\n 10.4055 2.4555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.6611 3.0777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1222 2.1666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9944 4.1610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8666 3.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2833 4.4555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0\n 2 3 1 0 0 0\n 3 4 1 0 0 0\n 4 5 1 0 0 0\n 5 6 1 0 0 0\n 6 1 1 0 0 0\nM END\n> <group>\nRings\n\n> <atomid>\n0\n\n> <bondid>\n0\n\n$$$$\nChair3\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 18 18 0 0 0 999 V2000\n 5.0777 4.5777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.4888 9.8610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2000 10.1555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8222 8.7777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.3611 4.2888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3277 7.0332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0777 6.3666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.4888 8.0721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.2388 7.4055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.6166 5.6610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8666 7.8666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2000 8.3666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.3611 6.0777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.7777 6.6610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8222 6.9888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0333 5.6610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.4055 8.7777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.6166 7.4499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7 15 1 0 0 0\n 15 13 1 0 0 0\n 13 8 1 0 0 0\n 8 18 1 0 0 0\n 18 12 1 0 0 0\n 12 7 1 0 0 0\n 1 7 1 0 0 0\n 8 2 1 0 0 0\n 12 3 1 0 0 0\n 15 4 1 0 0 0\n 5 13 1 0 0 0\n 6 7 1 0 0 0\n 8 9 1 0 0 0\n 10 18 1 0 0 0\n 11 12 1 0 0 0\n 13 14 1 0 0 0\n 15 16 1 0 0 0\n 17 18 1 0 0 0\nM END\n> <group>\nRings\n\n> <atomid>\n0\n\n> <bondid>\n5\n\n$$$$\nChair4\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 18 18 0 0 0 999 V2000\n 10.4888 4.5777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0777 9.8610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.3666 10.1555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7444 8.7777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2055 4.2888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.2388 7.0332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.4888 6.3666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0777 8.0721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3277 7.4055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9500 5.6610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.7000 7.8666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.3666 8.3666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2055 6.0777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7888 6.6610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7444 6.9888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.5333 5.6610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1611 8.7777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9500 7.4499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7 15 1 0 0 0\n 15 13 1 0 0 0\n 13 8 1 0 0 0\n 8 18 1 0 0 0\n 18 12 1 0 0 0\n 12 7 1 0 0 0\n 1 7 1 0 0 0\n 8 2 1 0 0 0\n 12 3 1 0 0 0\n 15 4 1 0 0 0\n 5 13 1 0 0 0\n 6 7 1 0 0 0\n 8 9 1 0 0 0\n 10 18 1 0 0 0\n 11 12 1 0 0 0\n 13 14 1 0 0 0\n 15 16 1 0 0 0\n 17 18 1 0 0 0\nM END\n> <group>\nRings\n\n> <atomid>\n0\n\n> <bondid>\n5\n\n$$$$\nCyclopentadiene\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 5 5 0 0 0 999 V2000\n 3.8091 8.2444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3091 6.7055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6181 7.6510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3091 6.7055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0000 7.6510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 5 1 0 0 0\n 2 3 2 0 0 0\n 3 1 1 0 0 0\n 4 2 1 0 0 0\n 5 4 2 0 0 0\nM END\n> <group>\nRings\n\n> <atomid>\n0\n\n> <bondid>\n0\n\n$$$$\nCyclopentadiene\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 5 5 0 0 0 999 V2000\n 14.3500 -2.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 15.2160 -3.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 15.2160 -4.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.4840 -4.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.4840 -3.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0\n 2 3 2 0 0 0\n 4 5 2 0 0 0\n 5 1 1 0 0 0\n 4 3 1 0 0 0\nM END\n> <group>\nRings\n\n> <atomid>\n0\n\n> <bondid>\n0\n\n$$$$\nRing3\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 3 3 0 0 0 999 V2000\n 2.6123 1.5663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6098 1.5663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1111 2.4280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0\n 1 3 1 0 0 0\n 2 3 1 0 0 0\nM END\n> <group>\nRings\n\n$$$$\nRing4\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 4 4 0 0 0 999 V2000\n 3.4956 1.8862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4919 2.8804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4846 1.8991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4821 2.8804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0\n 1 3 1 0 0 0\n 2 4 1 0 0 0\n 3 4 1 0 0 0\nM END\n> <group>\nRings\n\n$$$$\nRing5\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 5 5 0 0 0 999 V2000\n 3.3632 3.2710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3649 3.2710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0647 2.3206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6686 2.2948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8751 1.7233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0\n 1 3 1 0 0 0\n 2 4 1 0 0 0\n 3 5 1 0 0 0\n 4 5 1 0 0 0\nM END\n> <group>\nRings\n\n$$$$\nRing5\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 5 5 0 0 0 999 V2000\n 2.2500 1.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1160 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1160 -0.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3840 -0.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3840 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0\n 2 3 1 0 0 0\n 4 5 1 0 0 0\n 5 1 1 0 0 0\n 4 3 1 0 0 0\nM END\n> <group>\nRings\n\n$$$$\nRing6\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 6 6 0 0 0 999 V2000\n 2.5500 3.6722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5500 2.6722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4160 2.1722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2820 2.6722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2820 3.6722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4160 4.1722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 6 1 0 0 0\n 1 2 1 0 0 0\n 2 3 1 0 0 0\n 3 4 1 0 0 0\n 4 5 1 0 0 0\n 5 6 1 0 0 0\nM END\n> <group>\nRings\n\n$$$$\nRing7\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 7 7 0 0 0 999 V2000\n 21.4111 6.3389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 22.1938 6.9555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 23.1653 6.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 23.5987 5.8389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 21.4166 5.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 23.1660 4.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 22.1938 4.7111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0\n 2 3 1 0 0 0\n 3 4 1 0 0 0\n 4 6 1 0 0 0\n 1 5 1 0 0 0\n 5 7 1 0 0 0\n 6 7 1 0 0 0\nM END\n> <group>\nRings\n\n> <atomid>\n0\n\n> <bondid>\n0\n\n$$$$\nRing8\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 8 8 0 0 0 999 V2000\n 2.9268 2.2122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9270 3.2099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6288 3.9118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6290 1.5102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6266 1.5102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3286 2.2122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3285 3.2099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6266 3.9119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0\n 2 3 1 0 0 0\n 1 4 1 0 0 0\n 4 5 1 0 0 0\n 5 6 1 0 0 0\n 6 7 1 0 0 0\n 7 8 1 0 0 0\n 8 3 1 0 0 0\nM END\n> <group>\nRings\n\n$$$$\nRing9\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 9 9 0 0 0 999 V2000\n 2.7667 2.2210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5972 3.2097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0962 4.0662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5313 1.5810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5375 1.5810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2993 2.2169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4693 3.1987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0364 4.4023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9746 4.0565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0\n 2 3 1 0 0 0\n 1 4 1 0 0 0\n 4 5 1 0 0 0\n 5 6 1 0 0 0\n 6 7 1 0 0 0\n 8 3 1 0 0 0\n 8 9 1 0 0 0\n 9 7 1 0 0 0\nM END\n> <group>\nRings\n\n$$$$\nRing10\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 10 10 0 0 0 999 V2000\n 3.5215 2.9499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3132 2.5249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3132 1.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0493 2.9499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7854 2.5249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7854 1.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5215 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2575 1.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2575 2.5249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0493 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8 9 1 0 0 0\n 3 10 1 0 0 0\n 10 6 1 0 0 0\n 5 4 1 0 0 0\n 4 2 1 0 0 0\n 6 7 1 0 0 0\n 7 8 1 0 0 0\n 2 3 1 0 0 0\n 9 1 1 0 0 0\n 1 5 1 0 0 0\nM END\n> <group>\nRings\n\n> <atomid>\n0\n\n> <bondid>\n0\n\n$$$$\nRing11\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 11 11 0 0 0 999 V2000\n 3.7115 0.9202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6673 0.9202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8179 1.8392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7664 2.5772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8179 3.2138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6382 4.1686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6721 4.1677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4599 3.2440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5335 3.0226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5480 2.0636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4840 1.8574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0\n 2 3 1 0 0 0\n 3 4 1 0 0 0\n 5 6 1 0 0 0\n 6 7 1 0 0 0\n 7 8 1 0 0 0\n 8 9 1 0 0 0\n 9 10 1 0 0 0\n 10 11 1 0 0 0\n 11 1 1 0 0 0\n 4 5 1 0 0 0\nM END\n> <group>\nRings\n\n$$$$\nRing12\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 12 12 0 0 0 999 V2000\n 3.7276 1.1285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7247 1.1285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9441 2.1019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9082 2.3309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9040 3.3264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9232 3.5474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6929 4.5158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6906 4.5147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4660 3.5463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5063 3.3181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5162 2.3234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4980 2.1108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0\n 2 3 1 0 0 0\n 3 4 1 0 0 0\n 4 5 1 0 0 0\n 5 6 1 0 0 0\n 6 7 1 0 0 0\n 7 8 1 0 0 0\n 8 9 1 0 0 0\n 9 10 1 0 0 0\n 10 11 1 0 0 0\n 11 12 1 0 0 0\n 12 1 1 0 0 0\nM END\n> <group>\nRings\n\n> <atomid>\n0\n\n> <bondid>\n0\n\n$$$$\nRing13\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 13 13 0 0 0 999 V2000\n 3.2666 4.9710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4574 4.9486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9755 4.0189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7213 3.9768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0441 3.6774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6650 3.7016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0441 2.6968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7099 2.6175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9763 2.4069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6652 2.4096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0491 1.4518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6845 1.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9051 1.1289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 3 1 0 0 0\n 2 4 1 0 0 0\n 3 5 1 0 0 0\n 4 6 1 0 0 0\n 5 7 1 0 0 0\n 6 8 1 0 0 0\n 7 9 1 0 0 0\n 8 10 1 0 0 0\n 9 11 1 0 0 0\n 10 12 1 0 0 0\n 11 13 1 0 0 0\n 12 13 1 0 0 0\n 1 2 1 0 0 0\nM END\n> <group>\nRings\n\n> <atomid>\n0\n\n> <bondid>\n12\n\n$$$$\nRing14\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 14 14 0 0 0 999 V2000\n 6.8995 3.2081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3539 4.0579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3678 2.3687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3685 3.9274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3883 2.5015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9655 4.8438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9885 1.5835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9602 4.8347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9932 1.5783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5727 3.9117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5892 2.4908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5971 4.0366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6111 2.3505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0671 3.1903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0\n 1 3 1 0 0 0\n 2 4 1 0 0 0\n 3 5 1 0 0 0\n 4 6 1 0 0 0\n 5 7 1 0 0 0\n 6 8 1 0 0 0\n 7 9 1 0 0 0\n 8 10 1 0 0 0\n 9 11 1 0 0 0\n 10 12 1 0 0 0\n 11 13 1 0 0 0\n 12 14 1 0 0 0\n 13 14 1 0 0 0\nM END\n> <group>\nRings\n\n$$$$\nRing15\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 15 15 0 0 0 999 V2000\n 6.3839 2.8393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0478 1.8979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0286 1.8979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6750 0.9634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6672 0.9934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3752 1.9525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3912 2.0190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1293 2.9718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9384 3.5389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6710 4.4863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4746 5.0532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2796 4.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1008 5.0326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9121 4.4093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5968 3.4606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0\n 2 3 1 0 0 0\n 4 5 1 0 0 0\n 5 6 1 0 0 0\n 6 7 1 0 0 0\n 3 4 1 0 0 0\n 8 9 1 0 0 0\n 9 10 1 0 0 0\n 10 11 1 0 0 0\n 7 8 1 0 0 0\n 12 13 1 0 0 0\n 13 14 1 0 0 0\n 14 15 1 0 0 0\n 11 12 1 0 0 0\n 1 15 1 0 0 0\nM END\n> <group>\nRings\n\n$$$$\nRing16\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 16 16 0 0 0 999 V2000\n 5.3307 1.4944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8666 2.4944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4647 0.9944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8666 4.4944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0006 3.9944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0006 2.9944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8666 1.4944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7326 0.9944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5987 1.4944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7326 3.9944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5987 4.4944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4647 3.9944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3307 2.4944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1967 2.9944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1967 3.9944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3307 4.4944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9 3 1 0 0 0\n 3 1 1 0 0 0\n 1 13 1 0 0 0\n 10 4 1 0 0 0\n 4 5 1 0 0 0\n 5 6 1 0 0 0\n 6 2 1 0 0 0\n 2 7 1 0 0 0\n 7 8 1 0 0 0\n 8 9 1 0 0 0\n 12 11 1 0 0 0\n 11 10 1 0 0 0\n 13 14 1 0 0 0\n 14 15 1 0 0 0\n 15 16 1 0 0 0\n 16 12 1 0 0 0\nM END\n> <group>\nRings\n\n> <atomid>\n0\n\n> <bondid>\n1\n\n$$$$\nRing18\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 18 18 0 0 0 999 V2000\n 6.7675 4.0116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7675 3.0235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8338 2.6634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9136 1.6865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0241 1.2306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2362 1.8639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4295 1.2651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5501 1.7405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6379 2.7240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7034 3.0885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7024 4.0770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6366 4.4288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5561 5.4110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4362 5.8637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2239 5.2349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0336 5.8456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9184 5.3645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8307 4.3812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0\n 2 3 1 0 0 0\n 4 5 1 0 0 0\n 5 6 1 0 0 0\n 6 7 1 0 0 0\n 3 4 1 0 0 0\n 8 9 1 0 0 0\n 9 10 1 0 0 0\n 10 11 1 0 0 0\n 7 8 1 0 0 0\n 12 13 1 0 0 0\n 13 14 1 0 0 0\n 14 15 1 0 0 0\n 11 12 1 0 0 0\n 16 17 1 0 0 0\n 17 18 1 0 0 0\n 15 16 1 0 0 0\n 1 18 1 0 0 0\nM END\n> <group>\nRings\n\n> <atomid>\n0\n\n> <bondid>\n0\n\n$$$$\nRing20\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 20 20 0 0 0 999 V2000\n 5.1641 6.8777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7000 5.8777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7000 6.8777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5660 7.3777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4320 6.8777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2980 7.3777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1641 5.8777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0301 4.3777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0301 5.3777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1641 3.8777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1641 2.8777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2980 2.3777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5660 1.3777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4320 0.8777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2980 1.3777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8339 5.3777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8339 4.3777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7000 3.8777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6999 2.8777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5660 2.3777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3 2 1 0 0 0\n 5 4 1 0 0 0\n 4 3 1 0 0 0\n 7 1 1 0 0 0\n 1 6 1 0 0 0\n 6 5 1 0 0 0\n 10 8 1 0 0 0\n 8 9 1 0 0 0\n 9 7 1 0 0 0\n 12 11 1 0 0 0\n 11 10 1 0 0 0\n 20 13 1 0 0 0\n 13 14 1 0 0 0\n 14 15 1 0 0 0\n 15 12 1 0 0 0\n 2 16 1 0 0 0\n 16 17 1 0 0 0\n 17 18 1 0 0 0\n 18 19 1 0 0 0\n 19 20 1 0 0 0\nM END\n> <group>\nRings\n\n> <atomid>\n13\n\n> <bondid>\n13\n\n$$$$\nRing21\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 21 21 0 0 0 999 V2000\n 13.0927 4.9401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7000 5.4856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7000 4.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.4537 6.0258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.4631 7.1298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.5095 7.6878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5428 7.1369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.5875 7.6838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6370 7.1269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6419 6.0230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6614 3.8372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6675 2.7393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6235 2.1978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5583 2.7574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.5110 2.2085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.4619 2.7621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.4601 3.8647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.4049 5.4888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.4047 4.3920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.4478 4.0529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.4480 5.8274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2 3 1 0 0 0\n 2 10 1 0 0 0\n 3 11 1 0 0 0\n 17 19 1 0 0 0\n 18 4 1 0 0 0\n 4 5 1 0 0 0\n 5 6 1 0 0 0\n 6 7 1 0 0 0\n 7 8 1 0 0 0\n 8 9 1 0 0 0\n 9 10 1 0 0 0\n 11 12 1 0 0 0\n 12 13 1 0 0 0\n 13 14 1 0 0 0\n 14 15 1 0 0 0\n 15 16 1 0 0 0\n 16 17 1 0 0 0\n 19 20 1 0 0 0\n 20 1 1 0 0 0\n 1 21 1 0 0 0\n 21 18 1 0 0 0\nM END\n> <group>\nRings\n\n> <atomid>\n0\n\n> <bondid>\n0\n\n$$$$\nalpha-D-Allopyranose\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 17 17 0 1 0 999 V2000\n -4.1124 6.2007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6076 4.1259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5974 5.2058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4025 4.8658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5974 6.0607 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3373 4.7808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9974 3.2709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2076 5.2058 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7775 5.3207 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6076 3.2709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1476 3.8958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4025 4.0109 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1124 5.3507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7577 4.3259 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7775 4.4658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9974 4.1259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8224 4.3259 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0\n 8 2 1 0 0 0\n 2 15 1 1 0 0\n 3 16 1 1 0 0\n 3 4 1 0 0 0\n 8 4 1 0 0 0\n 3 5 1 0 0 0\n 3 6 1 0 0 0\n 7 16 1 0 0 0\n 17 16 1 0 0 0\n 9 15 1 0 0 0\n 2 10 1 0 0 0\n 11 15 1 0 0 0\n 4 12 1 0 0 0\n 4 13 1 0 0 0\n 2 14 1 0 0 0\n 15 16 1 1 0 0\n 13 1 1 0 0 0\nM END\n> <group>\nSugars\n\n> <atomid>\n9\n\n> <bondid>\n16\n\n$$$$\nalpha-D-Altropyranose\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 17 17 0 1 0 999 V2000\n -6.8433 4.3051 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3385 2.2303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.3283 3.3102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.1334 2.9703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.3283 4.1651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0\n -8.0682 2.8852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -6.7283 1.3754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9384 3.3102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5084 3.4252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3385 1.3754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8784 2.0003 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.1334 2.1154 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.8433 3.4551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4886 2.4303 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5084 2.5702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.7283 2.2303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.5532 2.4303 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0\n 8 2 1 0 0 0\n 2 15 1 1 0 0\n 3 16 1 1 0 0\n 3 4 1 0 0 0\n 8 4 1 0 0 0\n 3 5 1 0 0 0\n 3 6 1 0 0 0\n 7 16 1 0 0 0\n 17 16 1 0 0 0\n 9 15 1 0 0 0\n 2 10 1 0 0 0\n 11 15 1 0 0 0\n 4 12 1 0 0 0\n 4 13 1 0 0 0\n 2 14 1 0 0 0\n 15 16 1 1 0 0\n 13 1 1 0 0 0\nM END\n> <group>\nSugars\n\n> <atomid>\n9\n\n> <bondid>\n16\n\n$$$$\nalpha-D-Galactopyranose\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 17 17 0 1 0 999 V2000\n -6.4899 2.6666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9851 0.5918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.9748 1.6717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7800 1.3317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.9748 2.5266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -7.7148 1.2467 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.3749 -0.2631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0\n -7.1998 0.7918 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1550 1.7866 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9851 -0.2631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5250 0.3618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7800 0.4768 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.4899 1.8166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1352 0.7918 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1550 0.9317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.3749 0.5918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5850 1.6717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 17 2 1 0 0 0\n 2 15 1 1 0 0\n 3 16 1 1 0 0\n 3 4 1 0 0 0\n 17 4 1 0 0 0\n 3 5 1 0 0 0\n 3 6 1 0 0 0\n 7 16 1 0 0 0\n 8 16 1 0 0 0\n 9 15 1 0 0 0\n 2 10 1 0 0 0\n 11 15 1 0 0 0\n 4 12 1 0 0 0\n 4 13 1 0 0 0\n 2 14 1 0 0 0\n 15 16 1 1 0 0\n 13 1 1 0 0 0\nM END\n> <group>\nSugars\n\n> <atomid>\n9\n\n> <bondid>\n16\n\n$$$$\nalpha-D-Glucopyranose\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 17 17 0 1 0 999 V2000\n -7.7107 -0.2570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2094 -2.3086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.1903 -1.2408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.0088 -1.5769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.1903 -0.3955 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8273 -1.2408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -7.5674 -3.1539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0\n -8.3831 -2.1108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -6.3908 -1.1271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2094 -3.1539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7680 -2.5360 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -7.0088 -2.4222 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0\n -7.7107 -1.0975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3937 -2.1108 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.3908 -1.9725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.5674 -2.3086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.8923 -1.6610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6 2 1 0 0 0\n 2 15 1 1 0 0\n 3 16 1 1 0 0\n 3 4 1 0 0 0\n 6 4 1 0 0 0\n 3 5 1 0 0 0\n 3 17 1 0 0 0\n 7 16 1 0 0 0\n 8 16 1 0 0 0\n 9 15 1 0 0 0\n 2 10 1 0 0 0\n 11 15 1 0 0 0\n 4 12 1 0 0 0\n 4 13 1 0 0 0\n 2 14 1 0 0 0\n 15 16 1 1 0 0\n 13 1 1 0 0 0\nM END\n> <group>\nSugars\n\n> <atomid>\n9\n\n> <bondid>\n16\n\n$$$$\nalpha-D-Gulopyranose\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 17 17 0 1 0 999 V2000\n -5.8152 3.8232 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2901 1.7531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2952 2.8332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1052 2.4882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2952 3.6832 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9101 2.8332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6702 0.9031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -6.5202 1.9532 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4801 2.9432 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2901 0.9031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8551 1.5281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1052 1.6382 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8152 2.9732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4651 1.9532 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4801 2.0931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6702 1.7531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.0302 2.4032 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6 2 1 0 0 0\n 2 15 1 1 0 0\n 3 16 1 1 0 0\n 3 4 1 0 0 0\n 6 4 1 0 0 0\n 3 5 1 0 0 0\n 3 17 1 0 0 0\n 7 16 1 0 0 0\n 8 16 1 0 0 0\n 9 15 1 0 0 0\n 2 10 1 0 0 0\n 11 15 1 0 0 0\n 4 12 1 0 0 0\n 4 13 1 0 0 0\n 2 14 1 0 0 0\n 15 16 1 1 0 0\n 13 1 1 0 0 0\nM END\n> <group>\nSugars\n\n> <atomid>\n9\n\n> <bondid>\n16\n\n$$$$\nalpha-D-Idopyranose\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 17 17 0 1 0 999 V2000\n -6.0079 2.7309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4782 0.6560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.4929 1.7359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2981 1.3960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.4929 2.5909 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1031 1.7359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8630 -0.1989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -6.6879 0.8561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6731 1.8509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4782 -0.1989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0431 0.4260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2981 0.5411 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.0079 1.8809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6533 0.8561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6731 0.9960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8630 0.6560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.2329 1.3109 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6 2 1 0 0 0\n 2 15 1 1 0 0\n 3 16 1 1 0 0\n 3 4 1 0 0 0\n 6 4 1 0 0 0\n 3 5 1 0 0 0\n 3 17 1 0 0 0\n 7 16 1 0 0 0\n 8 16 1 0 0 0\n 9 15 1 0 0 0\n 2 10 1 0 0 0\n 11 15 1 0 0 0\n 4 12 1 0 0 0\n 4 13 1 0 0 0\n 2 14 1 0 0 0\n 15 16 1 1 0 0\n 13 1 1 0 0 0\nM END\n> <group>\nSugars\n\n> <atomid>\n9\n\n> <bondid>\n16\n\n$$$$\nalpha-D-Mannopyranose\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 17 17 0 1 0 999 V2000\n -5.5581 1.8634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0527 -0.1676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.0375 0.8751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8565 0.5342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.0375 1.7202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.7441 0.4501 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4199 -1.0126 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2352 0.0005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2339 1.0134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0527 -1.0126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6161 -0.4246 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8565 -0.3109 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5581 1.0134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2325 0.0301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2339 0.1684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4199 -0.1676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6705 0.8751 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 17 2 1 0 0 0\n 2 15 1 1 0 0\n 3 16 1 1 0 0\n 3 4 1 0 0 0\n 17 4 1 0 0 0\n 3 5 1 0 0 0\n 3 6 1 0 0 0\n 7 16 1 0 0 0\n 8 16 1 0 0 0\n 9 15 1 0 0 0\n 2 10 1 0 0 0\n 11 15 1 0 0 0\n 4 12 1 0 0 0\n 4 13 1 0 0 0\n 2 14 1 0 0 0\n 15 16 1 1 0 0\n 13 1 1 0 0 0\nM END\n> <group>\nSugars\n\n> <atomid>\n9\n\n> <bondid>\n16\n\n$$$$\nalpha-D-Talopyranose\n Ketcher 11161713142D 1 1.00000 0.00000 0\n\n 17 17 0 1 0 999 V2000\n -6.3613 0.1928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8363 -1.8473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.8414 -0.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6514 -1.1373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.8414 0.0827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -7.5764 -1.2223 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2164 -2.6973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0\n -7.0414 -1.6773 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0263 -0.6572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8363 -2.6973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4013 -2.0723 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6514 -1.9874 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0\n -6.3613 -0.6572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0113 -1.6473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0263 -1.5074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2164 -1.8473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4562 -0.7673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 17 2 1 0 0 0\n 2 15 1 1 0 0\n 3 16 1 1 0 0\n 3 4 1 0 0 0\n 17 4 1 0 0 0\n 3 5 1 0 0 0\n 3 6 1 0 0 0\n 7 16 1 0 0 0\n 8 16 1 0 0 0\n 9 15 1 0 0 0\n 2 10 1 0 0 0\n 11 15 1 0 0 0\n 4 12 1 0 0 0\n 4 13 1 0 0 0\n 2 14 1 0 0 0\n 15 16 1 1 0 0\n 13 1 1 0 0 0\nM END\n> <group>\nSugars\n\n> <atomid>\n9\n\n> <bondid>\n16\n\n$$$$\nfullerene C60\n Ketcher 3131814142D 1 1.00000 0.00000 0\n\n 60 90 0 0 0 999 V2000\n 8.1533 -10.1609 -0.1552 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.5120 -9.2753 0.7287 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7211 -9.6737 -1.3649 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4284 -7.8924 0.4121 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6441 -6.9280 1.4115 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8106 -9.6782 2.0415 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.0295 -8.7030 3.0509 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9469 -7.3351 2.7388 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.6766 -11.1024 -1.0190 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.1155 -11.5835 0.1778 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.9755 -10.1416 -1.7961 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.8475 -11.1110 0.6132 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.6349 -10.8139 1.9708 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.1564 -11.7548 1.1061 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.9409 -11.4548 2.4787 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.6874 -10.9874 2.9088 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.0739 -8.9381 -2.1897 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.7682 -9.8885 -1.4198 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.6696 -9.0654 -2.3772 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.0644 -10.9756 -0.8317 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.3595 -11.3790 0.4827 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.7598 -9.2142 -0.6853 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.0558 -9.6210 0.6448 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.3611 -10.6974 1.2254 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.4123 -6.6547 -2.0401 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.8008 -6.5277 -1.8552 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.8430 -7.9304 -2.3022 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.6373 -7.6755 -1.9309 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.6791 -7.8462 -1.0006 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.0147 -5.5656 -0.8513 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.0674 -5.7391 0.0877 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.8951 -6.8726 0.0134 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9892 -7.4108 -0.7846 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5523 -6.1489 -0.5256 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.6396 -8.3057 -1.6776 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.7701 -5.7695 -1.1557 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.7608 -5.0959 -0.4209 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.3383 -5.8515 0.8323 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.3403 -5.1700 1.5751 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.5444 -4.7952 0.9518 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.5476 -6.3919 2.2132 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.8535 -5.4411 1.4456 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.5858 -4.9664 1.8803 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.9810 -6.8781 3.4234 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.7114 -9.1401 2.8425 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.2717 -8.6582 1.6457 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.1904 -7.2758 1.3282 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.0632 -8.2456 3.7369 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.2924 -9.8955 4.0975 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.9320 -10.7811 3.2133 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.1480 -10.4012 2.5830 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.8614 -8.6206 4.3621 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.6340 -7.6127 4.2389 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.0720 -8.8741 3.9774 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.9055 -10.0226 3.9070 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.0361 -7.4850 4.4331 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.0254 -5.4466 3.0771 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.6379 -5.5719 2.8889 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.9380 -6.6611 3.4734 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.7278 -6.4079 3.8535 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0 0 0 0\n 1 3 1 0 0 0 0\n 1 12 1 0 0 0 0\n 2 4 1 0 0 0 0\n 2 6 1 0 0 0 0\n 3 11 2 0 0 0 0\n 3 35 1 0 0 0 0\n 4 5 2 0 0 0 0\n 4 33 1 0 0 0 0\n 5 8 1 0 0 0 0\n 5 38 1 0 0 0 0\n 6 7 2 0 0 0 0\n 6 13 1 0 0 0 0\n 7 8 1 0 0 0 0\n 7 54 1 0 0 0 0\n 8 59 2 0 0 0 0\n 9 10 2 0 0 0 0\n 9 11 1 0 0 0 0\n 9 20 1 0 0 0 0\n 10 12 1 0 0 0 0\n 10 14 1 0 0 0 0\n 11 19 1 0 0 0 0\n 12 13 2 0 0 0 0\n 13 16 1 0 0 0 0\n 14 15 2 0 0 0 0\n 14 21 1 0 0 0 0\n 15 16 1 0 0 0 0\n 15 50 1 0 0 0 0\n 16 55 2 0 0 0 0\n 17 18 1 0 0 0 0\n 17 19 2 0 0 0 0\n 17 28 1 0 0 0 0\n 18 20 2 0 0 0 0\n 18 22 1 0 0 0 0\n 19 27 1 0 0 0 0\n 20 21 1 0 0 0 0\n 21 24 2 0 0 0 0\n 22 23 2 0 0 0 0\n 22 29 1 0 0 0 0\n 23 24 1 0 0 0 0\n 23 46 1 0 0 0 0\n 24 51 1 0 0 0 0\n 25 26 1 0 0 0 0\n 25 27 2 0 0 0 0\n 25 36 1 0 0 0 0\n 26 28 2 0 0 0 0\n 26 30 1 0 0 0 0\n 27 35 1 0 0 0 0\n 28 29 1 0 0 0 0\n 29 32 2 0 0 0 0\n 30 31 2 0 0 0 0\n 30 37 1 0 0 0 0\n 31 32 1 0 0 0 0\n 31 42 1 0 0 0 0\n 32 47 1 0 0 0 0\n 33 34 1 0 0 0 0\n 33 35 2 0 0 0 0\n 34 36 2 0 0 0 0\n 34 38 1 0 0 0 0\n 36 37 1 0 0 0 0\n 37 40 2 0 0 0 0\n 38 39 2 0 0 0 0\n 39 40 1 0 0 0 0\n 39 58 1 0 0 0 0\n 40 43 1 0 0 0 0\n 41 42 1 0 0 0 0\n 41 44 2 0 0 0 0\n 41 47 1 0 0 0 0\n 42 43 2 0 0 0 0\n 43 57 1 0 0 0 0\n 44 48 1 0 0 0 0\n 44 60 1 0 0 0 0\n 45 46 1 0 0 0 0\n 45 48 2 0 0 0 0\n 45 51 1 0 0 0 0\n 46 47 2 0 0 0 0\n 48 52 1 0 0 0 0\n 49 50 1 0 0 0 0\n 49 52 2 0 0 0 0\n 49 55 1 0 0 0 0\n 50 51 2 0 0 0 0\n 52 56 1 0 0 0 0\n 53 54 2 0 0 0 0\n 53 56 1 0 0 0 0\n 53 59 1 0 0 0 0\n 54 55 1 0 0 0 0\n 56 60 2 0 0 0 0\n 57 58 2 0 0 0 0\n 57 60 1 0 0 0 0\n 58 59 1 0 0 0 0\nM END\n> <group>\n3D Templates\n\n> <atomid>\n18\n\n> <bondid>\n34\n\n$$$$\nadamantane\n Ketcher 3131814142D 1 1.00000 0.00000 0\n\n 10 12 0 0 0 999 V2000\n 15.2172 -8.1314 1.0220 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.4398 -7.4133 -0.1292 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.2919 -8.3429 -0.6392 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.9004 -9.6792 -1.1737 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.6785 -10.3958 -0.0237 C 0 0 0 0 0 0 0 0 0 0 0 0\n 15.8276 -9.4680 0.4869 C 0 0 0 0 0 0 0 0 0 0 0 0\n 16.8081 -9.1570 -0.6894 C 0 0 0 0 0 0 0 0 0 0 0 0\n 16.0325 -8.4390 -1.8401 C 0 0 0 0 0 0 0 0 0 0 0 0\n 15.4215 -7.1042 -1.3049 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.8828 -9.3683 -2.3500 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 4 10 1 0 0 0 0\n 3 4 1 0 0 0 0\n 4 5 1 0 0 0 0\n 2 9 1 0 0 0 0\n 1 6 1 0 0 0 0\n 6 7 1 0 0 0 0\n 7 8 1 0 0 0 0\n 8 9 1 0 0 0 0\n 5 6 1 0 0 0 0\n 8 10 1 0 0 0 0\n 2 3 1 0 0 0 0\nM END\n> <group>\n3D Templates\n\n> <atomid>\n1\n\n> <bondid>\n0\n$$$$\ncubane\n Ketcher 3131814142D 1 1.00000 0.00000 0\n\n 8 12 0 0 0 999 V2000\n 10.5569 -9.9029 4.2925 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2017 -9.5628 4.9812 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.5825 -8.4868 3.6463 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.3483 -7.9339 4.8851 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.9705 -9.0155 6.2193 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.3256 -9.3519 5.5298 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2296 -8.1444 4.3386 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.9966 -7.5972 5.5784 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 0 0 0 0\n 3 1 1 0 0 0 0\n 1 6 1 0 0 0 0\n 2 5 1 0 0 0 0\n 7 2 1 0 0 0 0\n 3 4 1 0 0 0 0\n 7 3 1 0 0 0 0\n 4 6 1 0 0 0 0\n 8 4 1 0 0 0 0\n 5 6 1 0 0 0 0\n 8 5 1 0 0 0 0\n 8 7 1 0 0 0 0\nM END\n> <atomid>\n0\n\n> <bondid>\n0\n\n> <group>\n3D Templates\n\n$$$$\nring 6 boat\n Ketcher 3131814142D 1 1.00000 0.00000 0\n\n 18 18 0 0 0 999 V2000\n 11.2934 -7.8385 -0.6482 H 0 0 0 0 0 0 0 0 0 0 0 0\n 13.2480 -6.3919 0.1251 H 0 0 0 0 0 0 0 0 0 0 0 0\n 12.1209 -8.2282 2.2065 H 0 0 0 0 0 0 0 0 0 0 0 0\n 12.5795 -10.2283 0.6541 H 0 0 0 0 0 0 0 0 0 0 0 0\n 13.2777 -9.8706 -1.8252 H 0 0 0 0 0 0 0 0 0 0 0 0\n 13.5448 -7.5081 -2.7767 H 0 0 0 0 0 0 0 0 0 0 0 0\n 12.7930 -7.7993 -0.2998 C 0 0 0 0 0 0 0 0 0 0 0 0\n 16.8567 -7.8369 0.7935 H 0 0 0 0 0 0 0 0 0 0 0 0\n 14.7961 -6.3928 0.4449 H 0 0 0 0 0 0 0 0 0 0 0 0\n 16.0357 -7.4556 -2.0500 H 0 0 0 0 0 0 0 0 0 0 0 0\n 15.7535 -9.8351 -1.1468 H 0 0 0 0 0 0 0 0 0 0 0 0\n 15.0584 -10.2582 1.3110 H 0 0 0 0 0 0 0 0 0 0 0 0\n 14.6187 -8.3063 2.8894 H 0 0 0 0 0 0 0 0 0 0 0 0\n 13.6881 -8.3653 -1.4688 C 0 0 0 0 0 0 0 0 0 0 0 0\n 15.2260 -8.3597 -1.0520 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.9985 -8.7537 0.9805 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.5364 -8.7481 1.4094 C 0 0 0 0 0 0 0 0 0 0 0 0\n 15.3614 -7.8158 0.4528 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2 7 1 0 0 0 0\n 3 16 1 0 0 0 0\n 4 16 1 0 0 0 0\n 5 14 1 0 0 0 0\n 6 14 1 0 0 0 0\n 7 14 1 0 0 0 0\n 7 16 1 0 0 0 0\n 8 18 1 0 0 0 0\n 9 18 1 0 0 0 0\n 10 15 1 0 0 0 0\n 11 15 1 0 0 0 0\n 12 17 1 0 0 0 0\n 13 17 1 0 0 0 0\n 14 15 1 0 0 0 0\n 15 18 1 0 0 0 0\n 16 17 1 0 0 0 0\n 17 18 1 0 0 0 0\n 1 7 1 0 0 0 0\nM END\n> <atomid>\n0\n\n> <bondid>\n17\n\n> <group>\n3D Templates\n\n$$$$\nring 6 chair\n Ketcher 3131814142D 1 1.00000 0.00000 0\n\n 18 18 0 0 0 999 V2000\n 6.4738 -5.6532 -0.6660 H 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4541 -4.2314 0.0877 H 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2774 -5.9986 2.2013 H 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7022 -8.0409 0.6946 H 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4210 -7.7512 -1.7876 H 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7429 -5.4159 -2.7877 H 0 0 0 0 0 0 0 0 0 0 0 0\n 12.0262 -7.2017 0.7693 H 0 0 0 0 0 0 0 0 0 0 0 0\n 10.0549 -8.6186 -0.0171 H 0 0 0 0 0 0 0 0 0 0 0 0\n 9.6856 -6.5861 1.4297 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.7917 -7.4939 2.7473 H 0 0 0 0 0 0 0 0 0 0 0 0\n 10.0968 -5.1271 1.7849 H 0 0 0 0 0 0 0 0 0 0 0 0\n 8.1503 -6.5687 0.9919 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.3966 -6.2651 -1.0354 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.5752 -7.1963 0.2541 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.8371 -4.7668 -0.6787 H 0 0 0 0 0 0 0 0 0 0 0 0\n 11.2658 -6.7684 -2.2180 H 0 0 0 0 0 0 0 0 0 0 0 0\n 8.8611 -6.2475 -1.4612 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9719 -5.6379 -0.3097 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2 18 1 0 0 0 0\n 3 12 1 0 0 0 0\n 4 12 1 0 0 0 0\n 5 17 1 0 0 0 0\n 6 17 1 0 0 0 0\n 7 14 1 0 0 0 0\n 8 14 1 0 0 0 0\n 9 10 1 0 0 0 0\n 9 11 1 0 0 0 0\n 9 12 1 0 0 0 0\n 9 14 1 0 0 0 0\n 12 18 1 0 0 0 0\n 13 14 1 0 0 0 0\n 13 15 1 0 0 0 0\n 13 16 1 0 0 0 0\n 13 17 1 0 0 0 0\n 17 18 1 0 0 0 0\n 1 18 1 0 0 0 0\nM END\n> <atomid>\n0\n\n> <bondid>\n17\n\n> <group>\n3D Templates\n\n$$$$\nferrocene\n Ketcher 3131814142D 1 1.00000 0.00000 0\n\n 21 30 0 0 0 999 V2000\n 10.7433 -4.6065 -1.0460 H 0 0 0 0 0 0 0 0 0 0 0 0\n 11.1199 -5.2233 1.4626 H 0 0 0 0 0 0 0 0 0 0 0 0\n 8.8813 -5.4347 2.6717 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9893 -4.9432 0.9828 H 0 0 0 0 0 0 0 0 0 0 0 0\n 8.0583 -4.4230 -1.4256 H 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8850 -5.0258 0.7924 C 0 0 0 0 0 5 0 0 0 0 0 0\n 8.5484 -4.7171 -0.5593 C 0 0 0 0 0 5 0 0 0 0 0 0\n 10.0737 -4.8235 -0.3755 C 0 0 0 0 0 5 0 0 0 0 0 0\n 10.3426 -5.1926 1.0905 C 0 0 0 0 0 5 0 0 0 0 0 0\n 8.9947 -5.3190 1.8095 C 0 0 0 0 0 4 0 0 0 0 0 0\n 9.0287 -7.2803 -0.0160 Fe 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8301 -9.3252 -1.3831 H 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4779 -9.9251 1.0385 H 0 0 0 0 0 0 0 0 0 0 0 0\n 9.9836 -10.0770 1.2682 H 0 0 0 0 0 0 0 0 0 0 0 0\n 11.0339 -9.5923 -1.0056 H 0 0 0 0 0 0 0 0 0 0 0 0\n 9.1165 -9.0779 -2.7663 H 0 0 0 0 0 0 0 0 0 0 0 0\n 10.1539 -9.5146 -0.7880 C 0 0 0 0 0 5 0 0 0 0 0 0\n 9.0210 -9.2478 -1.7601 C 0 0 0 0 0 5 0 0 0 0 0 0\n 7.7109 -9.3705 -0.9994 C 0 0 0 0 0 5 0 0 0 0 0 0\n 8.0440 -9.7186 0.4389 C 0 0 0 0 0 5 0 0 0 0 0 0\n 9.5495 -9.8067 0.5699 C 0 0 0 0 0 4 0 0 0 0 0 0\n 1 8 1 0 0 0 0\n 2 9 1 0 0 0 0\n 3 10 1 0 0 0 0\n 4 6 1 0 0 0 0\n 5 7 1 0 0 0 0\n 6 7 2 0 0 0 0\n 6 10 1 0 0 0 0\n 6 11 1 0 0 0 0\n 7 11 1 0 0 0 0\n 8 9 2 0 0 0 0\n 8 11 1 0 0 0 0\n 9 10 1 0 0 0 0\n 9 11 1 0 0 0 0\n 10 11 1 0 0 0 0\n 11 17 1 0 0 0 0\n 11 18 1 0 0 0 0\n 11 19 1 0 0 0 0\n 11 20 1 0 0 0 0\n 11 21 1 0 0 0 0\n 12 19 1 0 0 0 0\n 13 20 1 0 0 0 0\n 14 21 1 0 0 0 0\n 15 17 1 0 0 0 0\n 16 18 1 0 0 0 0\n 17 18 2 0 0 0 0\n 17 21 1 0 0 0 0\n 18 19 1 0 0 0 0\n 19 20 2 0 0 0 0\n 20 21 1 0 0 0 0\n 7 8 1 0 0 0 0\nM CHG 3 10 -1 11 2 21 -1\nM END\n> <atomid>\n0\n\n> <bondid>\n29\n\n> <group>\n3D Templates\n\n$$$$\nbis(benzene)chromium\n Ketcher 3131814142D 1 1.00000 0.00000 0\n\n 25 36 0 0 0 999 V2000\n 6.4355 -9.0395 -1.1100 H 0 0 0 0 0 0 0 0 0 0 0 0\n 11.9645 -9.0205 -1.1098 H 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8350 -9.9405 1.0201 H 0 0 0 0 0 0 0 0 0 0 0 0\n 10.6010 -8.0061 -3.3654 H 0 0 0 0 0 0 0 0 0 0 0 0\n 10.5675 -9.9807 1.0831 H 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6580 -7.9387 -3.4841 H 0 0 0 0 0 0 0 0 0 0 0 0\n 10.7133 -8.9130 -1.0583 C 0 0 0 0 0 5 0 0 0 0 0 0\n 8.4060 -9.4512 0.1516 C 0 0 0 0 0 5 0 0 0 0 0 0\n 9.9460 -9.4512 0.1516 C 0 0 0 0 0 5 0 0 0 0 0 0\n 7.6316 -8.9131 -1.0546 C 0 0 0 0 0 5 0 0 0 0 0 0\n 9.9423 -8.3732 -2.2747 C 0 0 0 0 0 5 0 0 0 0 0 0\n 8.4043 -8.3734 -2.2720 C 0 0 0 0 0 5 0 0 0 0 0 0\n 9.1789 -6.5719 0.0084 Cr 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4896 -4.2075 1.3040 H 0 0 0 0 0 0 0 0 0 0 0 0\n 11.9323 -4.0735 0.9147 H 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6895 -3.2859 -0.8924 H 0 0 0 0 0 0 0 0 0 0 0 0\n 10.7804 -5.1073 3.2258 H 0 0 0 0 0 0 0 0 0 0 0 0\n 10.3721 -3.1694 -1.1492 H 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8953 -5.2543 3.5528 H 0 0 0 0 0 0 0 0 0 0 0 0\n 10.7017 -4.2171 0.9515 C 0 0 0 0 0 5 0 0 0 0 0 0\n 8.3254 -3.7502 -0.0765 C 0 0 0 0 0 5 0 0 0 0 0 0\n 9.8419 -3.7057 -0.1884 C 0 0 0 0 0 5 0 0 0 0 0 0\n 7.6652 -4.2995 1.1662 C 0 0 0 0 0 5 0 0 0 0 0 0\n 10.0444 -4.7658 2.2003 C 0 0 0 0 0 5 0 0 0 0 0 0\n 8.5286 -4.8076 2.3055 C 0 0 0 0 0 5 0 0 0 0 0 0\n 1 10 1 0 0 0 0\n 2 7 1 0 0 0 0\n 3 8 1 0 0 0 0\n 4 11 1 0 0 0 0\n 5 9 1 0 0 0 0\n 6 12 1 0 0 0 0\n 7 9 1 0 0 0 0\n 7 11 2 0 0 0 0\n 7 13 1 0 0 0 0\n 8 10 1 0 0 0 0\n 8 13 1 0 0 0 0\n 9 13 1 0 0 0 0\n 10 12 2 0 0 0 0\n 10 13 1 0 0 0 0\n 11 12 1 0 0 0 0\n 11 13 1 0 0 0 0\n 12 13 1 0 0 0 0\n 13 20 1 0 0 0 0\n 13 21 1 0 0 0 0\n 13 22 1 0 0 0 0\n 13 23 1 0 0 0 0\n 13 24 1 0 0 0 0\n 13 25 1 0 0 0 0\n 14 23 1 0 0 0 0\n 15 20 1 0 0 0 0\n 16 21 1 0 0 0 0\n 17 24 1 0 0 0 0\n 18 22 1 0 0 0 0\n 19 25 1 0 0 0 0\n 20 22 1 0 0 0 0\n 20 24 2 0 0 0 0\n 21 22 2 0 0 0 0\n 21 23 1 0 0 0 0\n 23 25 2 0 0 0 0\n 24 25 1 0 0 0 0\n 8 9 2 0 0 0 0\nM END\n> <atomid>\n13\n\n> <bondid>\n32\n\n> <group>\n3D Templates\n\n$$$$\nB12H12(2-)\n Ketcher 3131814142D 1 1.00000 0.00000 0\n\n 24 42 0 0 0 999 V2000\n 12.4312 -3.2376 0.4439 B 0 0 0 0 0 6 0 0 0 0 0 0\n 16.4207 -5.8576 -0.2695 B 0 0 0 0 0 6 0 0 0 0 0 0\n 14.1001 -6.2706 3.8919 B 0 0 0 0 0 6 0 0 0 0 0 0\n 9.3404 -6.0750 2.9813 B 0 0 0 0 0 6 0 0 0 0 0 0\n 8.7969 -5.5378 -1.7981 B 0 0 0 0 0 6 0 0 0 0 0 0\n 13.1757 -5.4213 -3.7933 B 0 0 0 0 0 6 0 0 0 0 0 0\n 8.1864 -9.9878 0.2781 B 0 0 0 0 0 6 0 0 0 0 0 0\n 10.5209 -9.5795 -3.9123 B 0 0 0 0 0 6 0 0 0 0 0 0\n 15.2666 -9.7699 -2.9723 B 0 0 0 0 0 6 0 0 0 0 0 0\n 15.8533 -10.3140 1.7916 B 0 0 0 0 0 6 0 0 0 0 0 0\n 11.4884 -10.4352 3.7578 B 0 0 0 0 0 6 0 0 0 0 0 0\n 12.1760 -12.6074 -0.4354 B 0 0 0 0 0 6 0 0 0 0 0 0\n 12.4749 -1.7046 0.5839 H 0 0 0 0 0 0 0 0 0 0 0 0\n 17.8310 -5.1795 -0.3652 H 0 0 0 0 0 0 0 0 0 0 0 0\n 14.6662 -5.7081 5.2069 H 0 0 0 0 0 0 0 0 0 0 0 0\n 8.3627 -5.4572 3.9536 H 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6209 -4.7599 -2.4114 H 0 0 0 0 0 0 0 0 0 0 0 0\n 13.4468 -4.5890 -5.0444 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8191 -10.6723 0.3591 H 0 0 0 0 0 0 0 0 0 0 0 0\n 9.9409 -10.1369 -5.1983 H 0 0 0 0 0 0 0 0 0 0 0 0\n 16.2582 -10.3930 -3.9739 H 0 0 0 0 0 0 0 0 0 0 0 0\n 17.0014 -11.0826 2.4636 H 0 0 0 0 0 0 0 0 0 0 0 0\n 11.1894 -11.2582 5.0672 H 0 0 0 0 0 0 0 0 0 0 0 0\n 12.1461 -14.1455 -0.6043 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 1 3 1 0 0 0 0\n 1 4 1 0 0 0 0\n 1 5 1 0 0 0 0\n 1 6 1 0 0 0 0\n 2 3 1 0 0 0 0\n 2 6 1 0 0 0 0\n 2 9 1 0 0 0 0\n 2 10 1 0 0 0 0\n 2 14 1 0 0 0 0\n 3 4 1 0 0 0 0\n 3 10 1 0 0 0 0\n 3 11 1 0 0 0 0\n 3 15 1 0 0 0 0\n 4 5 1 0 0 0 0\n 4 7 1 0 0 0 0\n 4 11 1 0 0 0 0\n 4 16 1 0 0 0 0\n 5 6 1 0 0 0 0\n 5 7 1 0 0 0 0\n 5 8 1 0 0 0 0\n 5 17 1 0 0 0 0\n 6 8 1 0 0 0 0\n 6 9 1 0 0 0 0\n 6 18 1 0 0 0 0\n 7 8 1 0 0 0 0\n 7 11 1 0 0 0 0\n 7 12 1 0 0 0 0\n 7 19 1 0 0 0 0\n 8 9 1 0 0 0 0\n 8 12 1 0 0 0 0\n 8 20 1 0 0 0 0\n 9 10 1 0 0 0 0\n 9 12 1 0 0 0 0\n 9 21 1 0 0 0 0\n 10 11 1 0 0 0 0\n 10 12 1 0 0 0 0\n 10 22 1 0 0 0 0\n 11 12 1 0 0 0 0\n 11 23 1 0 0 0 0\n 12 24 1 0 0 0 0\n 1 13 1 0 0 0 0\nM CHG 2 1 -1 12 -1\nM END\n> <atomid>\n12\n\n> <bondid>\n0\n\n> <group>\n3D Templates\n\n$$$$\nvitamin B12\n Ketcher 3131814142D 1 1.00000 0.00000 0\n\n103114 0 0 0 999 V2000\n 10.0126 -6.0489 -13.5041 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2665 -4.8038 -15.4155 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.0719 -4.7946 -16.7187 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.8472 -5.1986 -15.5844 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.9546 -4.9961 -16.0533 C 0 0 0 0 0 0 0 0 0 0 0 0\n 16.4802 -5.5205 -14.6269 C 0 0 0 0 0 0 0 0 0 0 0 0\n 18.3257 -5.3477 -15.0230 C 0 0 0 0 0 0 0 0 0 0 0 0\n 19.2452 -5.9492 -13.5110 C 0 0 0 0 0 0 0 0 0 0 0 0\n 17.9757 -6.4703 -12.1989 C 0 0 0 0 0 0 0 0 0 0 0 0\n 18.5273 -7.2118 -10.3388 C 0 0 0 0 0 0 0 0 0 0 0 0\n 17.0197 -7.7946 -8.9278 C 0 0 0 0 0 0 0 0 0 0 0 0\n 17.5538 -8.5006 -7.2370 C 0 0 0 0 0 0 0 0 0 0 0 0\n 15.8115 -8.8424 -6.3353 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.3804 -8.3915 -7.4797 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.3227 -8.6564 -7.0103 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.7712 -8.1015 -8.4087 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5465 -8.2236 -8.2815 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6917 -7.9286 -10.2200 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.4134 -6.8953 -11.4432 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.6144 -6.7969 -11.5192 Co 0 0 0 0 0 6 0 0 0 0 0 0\n 12.2857 -5.9898 -13.6053 N 0 0 0 0 0 4 0 0 0 0 0 0\n 15.8974 -6.2784 -12.7299 N 0 0 0 0 0 4 0 0 0 0 0 0\n 14.9683 -7.6066 -9.4297 N 0 0 0 0 0 4 0 0 0 0 0 0\n 11.3583 -7.3147 -10.3330 N 0 0 0 0 0 3 0 0 0 0 0 0\n 13.6089 -4.2778 -10.6365 C 0 0 0 0 0 4 0 0 0 0 0 0\n 9.5801 -8.7584 -13.9042 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4453 -2.8614 -14.8927 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4101 -5.8354 -16.5037 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.1634 -2.8242 -17.7312 H 0 0 0 0 0 0 0 0 0 0 0 0\n 11.3864 -5.7747 -18.2208 C 0 0 0 0 0 0 0 0 0 0 0 0\n 19.5249 -7.0185 -16.5061 C 0 0 0 0 0 0 0 0 0 0 0 0\n 18.7675 -3.5479 -15.3782 C 0 0 0 0 0 0 0 0 0 0 0 0\n 18.4569 -10.0661 -7.3817 C 0 0 0 0 0 0 0 0 0 0 0 0\n 18.4052 -7.9169 -6.3130 C 0 0 0 0 0 0 0 0 0 0 0 0\n 15.8156 -7.2528 -4.7450 H 0 0 0 0 0 0 0 0 0 0 0 0\n 15.7237 -10.7118 -5.8515 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9023 -10.1564 -7.4863 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7957 -6.6276 -6.9202 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9087 -6.6565 -10.0941 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0783 -9.8969 -11.0575 H 0 0 0 0 0 0 0 0 0 0 0 0\n 15.5150 -4.2054 -18.0068 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.7364 -9.4165 -5.0289 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5533 -10.7271 -8.9073 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.9804 -5.8129 -10.9834 H 0 0 0 0 0 0 0 0 0 0 0 0\n 13.6757 -11.3323 -13.1820 N 0 0 0 0 0 4 0 0 0 0 0 0\n 12.8841 -12.0634 -13.1495 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.5374 -11.8140 -13.4950 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.3354 -12.8901 -13.6165 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.2952 -13.0084 -13.3833 N 0 0 0 0 0 0 0 0 0 0 0 0\n 15.5439 -11.4691 -13.6699 C 0 0 0 0 0 0 0 0 0 0 0 0\n 16.2732 -12.1354 -13.9651 C 0 0 0 0 0 0 0 0 0 0 0 0\n 16.0710 -13.2114 -14.0865 C 0 0 0 0 0 0 0 0 0 0 0 0\n 15.0926 -13.5594 -13.9132 C 0 0 0 0 0 0 0 0 0 0 0 0\n 17.2799 -11.7879 -14.1397 C 0 0 0 0 0 0 0 0 0 0 0 0\n 16.7994 -13.8782 -14.3561 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.8380 -13.7498 -13.5877 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.9307 -14.2220 -12.4729 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.5996 -14.2426 -12.2918 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.7574 -15.0262 -10.3782 O 0 0 0 0 0 0 0 0 0 0 0 0\n 9.5040 -14.9970 -10.5281 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.2774 -15.6088 -12.6360 H 0 0 0 0 0 0 0 0 0 0 0 0\n 10.7189 -11.9931 -14.1935 O 0 0 0 0 0 0 0 0 0 0 0 0\n 10.6269 -15.5329 -15.5283 H 0 0 0 0 0 0 0 0 0 0 0 0\n 8.6856 -17.1207 -10.1971 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3152 -17.1087 -8.3976 O 0 0 0 0 0 0 0 0 0 0 0 0\n 9.0383 -13.2992 -8.9005 H 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7202 -15.8056 -13.5771 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7327 -12.3458 -12.9365 P 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7235 -12.3118 -12.2754 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7534 -13.6586 -12.6192 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5577 -13.4895 -11.9328 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4710 -13.0662 -12.5859 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7849 -11.8224 -15.4096 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7267 -12.4339 -11.0249 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2585 -14.6633 -11.3010 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2011 -14.0490 -11.8767 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2182 -12.9593 -10.6096 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3586 -11.2160 -12.3884 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1340 -13.0039 -9.7572 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5516 -7.1810 -10.1929 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2010 -6.3792 -10.1999 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4260 -8.3234 -10.2821 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6452 -3.0804 -15.0021 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2828 -2.3624 -15.0118 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3796 -4.2070 -15.0993 O 0 0 0 0 0 0 0 0 0 0 0 0\n 12.6112 -4.4140 -18.1337 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.5579 -2.8834 -18.0956 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.9350 -1.8793 -18.0952 N 0 0 0 0 0 0 0 0 0 0 0 0\n 13.5332 -1.9770 -18.0310 O 0 0 0 0 0 0 0 0 0 0 0 0\n 17.6329 -2.8548 -15.4074 C 0 0 0 0 0 0 0 0 0 0 0 0\n 16.4644 -3.4580 -15.4721 N 0 0 0 0 0 0 0 0 0 0 0 0\n 16.6644 -2.1519 -15.4294 O 0 0 0 0 0 0 0 0 0 0 0 0\n 20.3112 -4.5349 -12.8385 H 0 0 0 0 0 0 0 0 0 0 0 0\n 20.3404 -7.4169 -13.9250 C 0 0 0 0 0 0 0 0 0 0 0 0\n 20.0913 -8.6322 -13.9674 C 0 0 0 0 0 0 0 0 0 0 0 0\n 20.6425 -9.7675 -13.9743 C 0 0 0 0 0 0 0 0 0 0 0 0\n 21.1661 -10.6445 -13.9755 N 0 0 0 0 0 0 0 0 0 0 0 0\n 19.7050 -10.3118 -14.0278 O 0 0 0 0 0 0 0 0 0 0 0 0\n 17.5025 -11.2248 -5.7907 C 0 0 0 0 0 0 0 0 0 0 0 0\n 17.7454 -12.5808 -5.8163 C 0 0 0 0 0 0 0 0 0 0 0 0\n 17.1068 -13.4968 -5.8671 N 0 0 0 0 0 0 0 0 0 0 0 0\n 18.9107 -13.2774 -5.7859 O 0 0 0 0 0 0 0 0 0 0 0 0\n 13.5851 -2.8203 -10.1780 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 1 19 1 0 0 0 0\n 1 21 1 0 0 0 0\n 1 26 1 0 0 0 0\n 2 3 1 0 0 0 0\n 2 27 1 0 0 0 0\n 2 28 1 0 0 0 0\n 3 4 1 0 0 0 0\n 3 29 1 0 0 0 0\n 3 30 1 0 0 0 0\n 4 5 1 0 0 0 0\n 4 21 2 0 0 0 0\n 5 6 2 0 0 0 0\n 5 41 1 0 0 0 0\n 6 7 1 0 0 0 0\n 6 22 1 0 0 0 0\n 7 8 1 0 0 0 0\n 7 31 1 0 0 0 0\n 7 32 1 0 0 0 0\n 8 9 1 0 0 0 0\n 8 93 1 0 0 0 0\n 8 94 1 0 0 0 0\n 9 10 1 0 0 0 0\n 9 22 2 0 0 0 0\n 10 11 2 0 0 0 0\n 11 12 1 0 0 0 0\n 11 23 1 0 0 0 0\n 12 13 1 0 0 0 0\n 12 33 1 0 0 0 0\n 12 34 1 0 0 0 0\n 13 14 1 0 0 0 0\n 13 35 1 0 0 0 0\n 13 36 1 0 0 0 0\n 14 15 1 0 0 0 0\n 14 23 2 0 0 0 0\n 15 16 2 0 0 0 0\n 15 42 1 0 0 0 0\n 16 17 1 0 0 0 0\n 16 24 1 0 0 0 0\n 17 18 1 0 0 0 0\n 17 37 1 0 0 0 0\n 17 38 1 0 0 0 0\n 18 19 1 0 0 0 0\n 18 39 1 0 0 0 0\n 18 40 1 0 0 0 0\n 19 24 1 0 0 0 0\n 19 44 1 0 0 0 0\n 20 21 1 0 0 0 0\n 20 22 1 0 0 0 0\n 20 23 1 0 0 0 0\n 20 24 1 0 0 0 0\n 20 25 1 0 0 0 0\n 20 45 1 0 0 0 0\n 25103 3 0 0 0 0\n 27 83 1 0 0 0 0\n 30 86 1 0 0 0 0\n 32 90 1 0 0 0 0\n 36 99 1 0 0 0 0\n 37 43 1 0 0 0 0\n 39 80 1 0 0 0 0\n 43 77 1 0 0 0 0\n 45 46 2 0 0 0 0\n 45 47 1 0 0 0 0\n 46 49 1 0 0 0 0\n 47 48 2 0 0 0 0\n 47 50 1 0 0 0 0\n 48 49 1 0 0 0 0\n 48 53 1 0 0 0 0\n 49 58 1 0 0 0 0\n 50 51 2 0 0 0 0\n 51 52 1 0 0 0 0\n 51 54 1 0 0 0 0\n 52 53 2 0 0 0 0\n 52 55 1 0 0 0 0\n 56 57 1 0 0 0 0\n 56 58 1 0 0 0 0\n 56 62 1 0 0 0 0\n 56 63 1 0 0 0 0\n 57 60 1 0 0 0 0\n 57 67 1 0 0 0 0\n 57 69 1 0 0 0 0\n 58 59 1 0 0 0 0\n 58 61 1 0 0 0 0\n 59 60 1 0 0 0 0\n 60 64 1 0 0 0 0\n 60 66 1 0 0 0 0\n 64 65 1 0 0 0 0\n 68 69 1 0 0 0 0\n 68 70 1 0 0 0 0\n 68 73 2 0 0 0 0\n 68 78 1 0 0 0 0\n 70 71 1 0 0 0 0\n 71 72 1 0 0 0 0\n 71 74 1 0 0 0 0\n 71 75 1 0 0 0 0\n 72 76 1 0 0 0 0\n 76 77 1 0 0 0 0\n 77 79 2 0 0 0 0\n 80 81 1 0 0 0 0\n 80 82 2 0 0 0 0\n 83 85 2 0 0 0 0\n 86 87 1 0 0 0 0\n 87 88 1 0 0 0 0\n 87 89 2 0 0 0 0\n 90 91 1 0 0 0 0\n 90 92 2 0 0 0 0\n 94 95 1 0 0 0 0\n 95 96 1 0 0 0 0\n 96 97 1 0 0 0 0\n 96 98 2 0 0 0 0\n 99100 1 0 0 0 0\n100101 1 0 0 0 0\n100102 2 0 0 0 0\n 83 84 1 0 0 0 0\nM CHG 4 20 3 24 -1 25 -1 78 -1\nM END\n> <atomid>\n83\n\n> <bondid>\n113\n\n> <group>\n3D Templates\n\n$$$$\nsucrose\n Ketcher 3131814142D 1 1.00000 0.00000 0\n\n 31 32 0 0 0 999 V2000\n 5.2890 -7.5286 -0.0614 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6624 -5.1211 -0.7785 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2941 -5.7056 2.0759 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9494 -7.5048 1.3153 H 0 0 0 0 0 0 0 0 0 0 0 0\n 8.0481 -8.2707 -1.1553 H 0 0 0 0 0 0 0 0 0 0 0 0\n 10.2890 -4.4624 -0.8035 H 0 0 0 0 0 0 0 0 0 0 0 0\n 8.3001 -5.0862 0.5701 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.1244 -4.8497 1.9163 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.5502 -3.7821 0.2011 H 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2117 -6.2026 0.8774 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.3725 -5.8284 -1.8918 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3225 -6.4586 -0.4301 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2839 -6.9390 -1.5749 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5059 -7.2324 -2.8968 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5117 -6.1824 -4.0570 O 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2609 -5.5788 -0.5948 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.9153 -6.8782 -0.1205 O 0 0 0 0 0 0 0 0 0 0 0 0\n 12.4269 -6.7225 2.4575 H 0 0 0 0 0 0 0 0 0 0 0 0\n 10.3241 -8.0774 2.1099 O 0 0 0 0 0 0 0 0 0 0 0 0\n 12.1140 -7.8468 -1.0282 O 0 0 0 0 0 0 0 0 0 0 0 0\n 14.3110 -9.0856 -0.5158 H 0 0 0 0 0 0 0 0 0 0 0 0\n 12.5240 -8.9610 1.2547 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.7799 -10.1548 1.8160 H 0 0 0 0 0 0 0 0 0 0 0 0\n 13.8853 -8.7670 1.9939 O 0 0 0 0 0 0 0 0 0 0 0 0\n 11.6894 -7.6334 1.4979 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.4355 -6.9446 0.0877 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.0396 -5.5329 0.1043 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.4050 -5.2699 -0.5577 O 0 0 0 0 0 0 0 0 0 0 0 0\n 12.7885 -9.0951 -0.3085 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.1875 -10.4160 -0.8042 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.0011 -11.7179 -0.6982 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 12 1 0 0 0 0\n 2 12 1 0 0 0 0\n 3 10 1 0 0 0 0\n 4 10 1 0 0 0 0\n 5 13 1 0 0 0 0\n 6 16 1 0 0 0 0\n 7 8 1 0 0 0 0\n 7 9 1 0 0 0 0\n 7 10 1 0 0 0 0\n 7 16 1 0 0 0 0\n 10 12 1 0 0 0 0\n 11 13 1 0 0 0 0\n 11 16 1 0 0 0 0\n 12 13 1 0 0 0 0\n 13 14 1 0 0 0 0\n 14 15 1 0 0 0 0\n 16 17 1 0 0 0 0\n 17 26 1 0 0 0 0\n 18 25 1 0 0 0 0\n 19 25 1 0 0 0 0\n 20 26 1 0 0 0 0\n 20 29 1 0 0 0 0\n 21 29 1 0 0 0 0\n 22 23 1 0 0 0 0\n 22 24 1 0 0 0 0\n 22 25 1 0 0 0 0\n 22 29 1 0 0 0 0\n 25 26 1 0 0 0 0\n 26 27 1 0 0 0 0\n 29 30 1 0 0 0 0\n 30 31 1 0 0 0 0\n 27 28 1 0 0 0 0\nM END\n> <atomid>\n20\n\n> <bondid>\n22\n\n> <group>\n3D Templates\n\n$$$$\nMo7O24\n Ketcher 3131814142D 1 1.00000 0.00000 0\n\n 31 42 0 0 0 999 V2000\n 8.3825 -6.6288 0.5307 Mo 0 0 0 0 0 0 0 0 0 0 0 0\n 8.0566 -8.0054 0.0391 O 0 0 0 0 0 2 0 0 0 0 0 0\n 9.6225 -7.1718 1.1905 O 0 0 0 0 0 2 0 0 0 0 0 0\n 7.4634 -4.7037 0.3717 Mo 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7036 -5.2443 1.0328 O 0 0 0 0 0 2 0 0 0 0 0 0\n 6.5457 -2.7785 0.2130 Mo 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3026 -2.2284 -0.4344 O 0 0 0 0 0 2 0 0 0 0 0 0\n 6.8689 -1.3946 0.7160 O 0 0 0 0 0 2 0 0 0 0 0 0\n 7.7859 -3.3192 0.8741 O 0 0 0 0 0 2 0 0 0 0 0 0\n 7.8935 -5.8337 -1.3972 Mo 0 0 0 0 0 0 0 0 0 0 0 0\n 7.5257 -7.2356 -1.8700 O 0 0 0 0 0 2 0 0 0 0 0 0\n 9.1639 -6.3573 -0.7629 O 0 0 0 0 0 2 0 0 0 0 0 0\n 8.6584 -5.5970 -2.7259 O 0 0 0 0 0 2 0 0 0 0 0 0\n 6.9618 -3.8926 -1.5768 Mo 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6757 -3.3420 -2.2214 O 0 0 0 0 0 2 0 0 0 0 0 0\n 6.6072 -5.3104 -2.0267 O 0 0 0 0 0 2 0 0 0 0 0 0\n 7.3276 -2.5064 -1.0793 O 0 0 0 0 0 2 0 0 0 0 0 0\n 8.2454 -4.4322 -0.9197 O 0 0 0 0 0 3 0 0 0 0 0 0\n 7.7257 -3.6594 -2.9288 O 0 0 0 0 0 2 0 0 0 0 0 0\n 6.3294 -6.3423 1.1548 Mo 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9769 -7.6983 0.6446 O 0 0 0 0 0 2 0 0 0 0 0 0\n 7.5984 -6.9043 1.8353 O 0 0 0 0 0 2 0 0 0 0 0 0\n 5.5195 -6.6078 2.4374 O 0 0 0 0 0 2 0 0 0 0 0 0\n 7.1374 -6.0780 -0.1178 O 0 0 0 0 0 4 0 0 0 0 0 0\n 5.4562 -4.4102 0.9865 Mo 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1170 -5.7537 0.4947 O 0 0 0 0 0 2 0 0 0 0 0 0\n 6.6789 -4.9771 1.6760 O 0 0 0 0 0 3 0 0 0 0 0 0\n 4.2276 -3.8981 0.3645 O 0 0 0 0 0 2 0 0 0 0 0 0\n 5.7599 -3.0518 1.5169 O 0 0 0 0 0 2 0 0 0 0 0 0\n 4.6888 -4.6683 2.2585 O 0 0 0 0 0 2 0 0 0 0 0 0\n 6.2191 -4.1522 -0.2765 O 0 0 0 0 0 4 0 0 0 0 0 0\n 1 2 2 0 0 0 0\n 1 3 2 0 0 0 0\n 1 5 1 0 0 0 0\n 1 12 1 0 0 0 0\n 1 22 1 0 0 0 0\n 1 24 1 0 0 0 0\n 4 5 1 0 0 0 0\n 4 9 1 0 0 0 0\n 4 18 1 0 0 0 0\n 4 24 1 0 0 0 0\n 4 27 1 0 0 0 0\n 4 31 1 0 0 0 0\n 6 7 2 0 0 0 0\n 6 8 2 0 0 0 0\n 6 9 1 0 0 0 0\n 6 17 1 0 0 0 0\n 6 29 1 0 0 0 0\n 6 31 1 0 0 0 0\n 10 11 2 0 0 0 0\n 10 12 1 0 0 0 0\n 10 13 2 0 0 0 0\n 10 16 1 0 0 0 0\n 10 18 1 0 0 0 0\n 10 24 1 0 0 0 0\n 14 15 2 0 0 0 0\n 14 16 1 0 0 0 0\n 14 17 1 0 0 0 0\n 14 18 1 0 0 0 0\n 14 19 2 0 0 0 0\n 14 31 1 0 0 0 0\n 20 21 2 0 0 0 0\n 20 22 1 0 0 0 0\n 20 24 1 0 0 0 0\n 20 26 1 0 0 0 0\n 20 27 1 0 0 0 0\n 25 26 1 0 0 0 0\n 25 27 1 0 0 0 0\n 25 28 2 0 0 0 0\n 25 29 1 0 0 0 0\n 25 30 2 0 0 0 0\n 25 31 1 0 0 0 0\n 20 23 2 0 0 0 0\nM CHG 8 1 6 2 -2 3 -2 4 6 5 -2 6 6 7 -2 8 -2\nM END\n> <atomid>\n1\n\n> <bondid>\n0\n\n> <group>\n3D Templates\n\n$$$$\nC20H20\n Ketcher 3131814142D 1 1.00000 0.00000 0\n\n 40 50 0 0 0 999 V2000\n 7.5483 -7.7451 -3.3419 H 0 0 0 0 0 0 0 0 0 0 0 0\n 9.3984 -5.8792 -3.4318 H 0 0 0 0 0 0 0 0 0 0 0 0\n 9.3399 -6.5425 -1.9898 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.6820 -3.9425 -1.6474 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8163 -7.1034 -1.6635 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5722 -4.7343 -0.6304 H 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1701 -7.2380 -0.8890 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.8300 -6.9765 -2.5544 H 0 0 0 0 0 0 0 0 0 0 0 0\n 10.6631 -7.1690 -1.5375 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.4077 -9.5239 -2.1472 H 0 0 0 0 0 0 0 0 0 0 0 0\n 11.9006 -10.0139 0.4722 H 0 0 0 0 0 0 0 0 0 0 0 0\n 10.6600 -8.8749 0.2914 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.5136 -5.9115 -0.4190 H 0 0 0 0 0 0 0 0 0 0 0 0\n 12.5338 -7.8406 1.4379 H 0 0 0 0 0 0 0 0 0 0 0 0\n 8.6981 -8.8654 3.4177 H 0 0 0 0 0 0 0 0 0 0 0 0\n 9.4046 -10.6907 1.7143 H 0 0 0 0 0 0 0 0 0 0 0 0\n 9.3185 -9.3106 0.9700 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4958 -10.8075 -0.1783 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5552 -7.8780 2.6983 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8522 -9.1147 0.4514 H 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1601 -8.2997 0.2353 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.5774 -7.5989 1.5700 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.6577 -4.0099 0.1683 H 0 0 0 0 0 0 0 0 0 0 0 0\n 11.0808 -6.4894 -0.1982 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.9123 -5.4699 -0.9424 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.9155 -8.2329 2.0184 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.0766 -7.5513 0.9147 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.6780 -6.9857 3.3021 H 0 0 0 0 0 0 0 0 0 0 0 0\n 7.5861 -5.8939 -0.2667 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9973 -5.0597 1.9875 H 0 0 0 0 0 0 0 0 0 0 0 0\n 9.3193 -5.8429 1.5048 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.4740 -4.7173 2.5743 H 0 0 0 0 0 0 0 0 0 0 0 0\n 9.9809 -7.1457 1.9811 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8270 -6.1245 1.2483 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.0023 -5.4308 0.1366 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.9125 -8.9385 -1.4737 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.2374 -9.3522 -0.1173 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.4116 -8.6461 -1.2148 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7726 -9.9758 -2.5047 H 0 0 0 0 0 0 0 0 0 0 0 0\n 8.2577 -7.6250 -1.9478 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 40 1 0 0 0 0\n 2 3 1 0 0 0 0\n 3 9 1 0 0 0 0\n 3 25 1 0 0 0 0\n 3 40 1 0 0 0 0\n 4 25 1 0 0 0 0\n 5 7 1 0 0 0 0\n 6 29 1 0 0 0 0\n 7 21 1 0 0 0 0\n 7 29 1 0 0 0 0\n 7 40 1 0 0 0 0\n 8 9 1 0 0 0 0\n 9 24 1 0 0 0 0\n 9 38 1 0 0 0 0\n 10 38 1 0 0 0 0\n 11 12 1 0 0 0 0\n 12 17 1 0 0 0 0\n 12 27 1 0 0 0 0\n 12 38 1 0 0 0 0\n 13 24 1 0 0 0 0\n 14 27 1 0 0 0 0\n 15 26 1 0 0 0 0\n 16 17 1 0 0 0 0\n 17 26 1 0 0 0 0\n 17 37 1 0 0 0 0\n 18 37 1 0 0 0 0\n 19 22 1 0 0 0 0\n 20 21 1 0 0 0 0\n 21 22 1 0 0 0 0\n 21 37 1 0 0 0 0\n 22 26 1 0 0 0 0\n 22 34 1 0 0 0 0\n 23 35 1 0 0 0 0\n 24 27 1 0 0 0 0\n 24 35 1 0 0 0 0\n 25 29 1 0 0 0 0\n 25 35 1 0 0 0 0\n 26 33 1 0 0 0 0\n 27 33 1 0 0 0 0\n 28 33 1 0 0 0 0\n 29 34 1 0 0 0 0\n 30 34 1 0 0 0 0\n 31 32 1 0 0 0 0\n 31 33 1 0 0 0 0\n 31 35 1 0 0 0 0\n 36 37 1 0 0 0 0\n 36 38 1 0 0 0 0\n 36 39 1 0 0 0 0\n 36 40 1 0 0 0 0\n 31 34 1 0 0 0 0\nM END\n> <atomid>\n19\n\n> <bondid>\n27\n\n> <group>\n3D Templates\n\n$$$$\nCo4CO12\n Ketcher 3131814142D 1 1.00000 0.00000 0\n\n 28 33 0 0 0 999 V2000\n 11.5119 -6.3872 0.2843 Co 0 0 0 0 0 0 0 0 0 0 0 0\n 14.2537 -5.1567 0.9962 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.1271 -4.1574 -1.8138 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.1405 -4.5859 2.5258 C 0 0 0 0 0 0 0 0 0 0 0 0\n 15.6477 -4.5559 1.3649 O 0 0 0 0 0 3 0 0 0 0 0 0\n 10.9606 -3.0390 -2.8593 O 0 0 0 0 0 3 0 0 0 0 0 0\n 9.4644 -3.6875 3.6182 O 0 0 0 0 0 3 0 0 0 0 0 0\n 10.6811 -11.2763 3.0909 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.1263 -9.1532 3.4762 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.6597 -11.9110 3.5304 O 0 0 0 0 0 3 0 0 0 0 0 0\n 11.3435 -8.7342 4.0978 O 0 0 0 0 0 3 0 0 0 0 0 0\n 8.4053 -7.8212 -2.1068 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9144 -10.0973 -2.4249 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.1429 -7.1175 -2.4596 O 0 0 0 0 0 3 0 0 0 0 0 0\n 7.4262 -10.5365 -2.9426 O 0 0 0 0 0 3 0 0 0 0 0 0\n 14.0567 -9.1427 -1.5415 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.7234 -11.1613 -1.8250 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.5969 -8.6889 -1.7190 O 0 0 0 0 0 3 0 0 0 0 0 0\n 14.0925 -11.7138 -2.1238 O 0 0 0 0 0 3 0 0 0 0 0 0\n 7.8227 -9.3450 1.4166 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6523 -9.0552 2.5252 O 0 0 0 0 0 0 0 0 0 0 0 0\n 10.6963 -10.0134 2.2132 Co 0 0 0 0 0 0 0 0 0 0 0 0\n 13.6352 -10.5336 1.7363 C 0 0 0 0 0 0 0 0 0 0 0 0\n 15.6119 -11.0927 3.0899 O 0 0 0 0 0 0 0 0 0 0 0 0\n 12.9779 -10.0343 -1.2076 Co 0 0 0 0 0 0 0 0 0 0 0 0\n 11.1257 -9.3771 -3.5447 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.9140 -9.2088 -1.3937 Co 0 0 0 0 0 0 0 0 0 0 0 0\n 11.3211 -9.1075 -6.0026 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 1 3 1 0 0 0 0\n 1 4 1 0 0 0 0\n 1 22 1 0 0 0 0\n 1 25 1 0 0 0 0\n 1 27 1 0 0 0 0\n 2 5 3 0 0 0 0\n 4 7 3 0 0 0 0\n 8 10 3 0 0 0 0\n 8 22 1 0 0 0 0\n 9 11 3 0 0 0 0\n 9 22 1 0 0 0 0\n 12 14 3 0 0 0 0\n 12 27 1 0 0 0 0\n 13 15 3 0 0 0 0\n 13 27 1 0 0 0 0\n 16 18 3 0 0 0 0\n 16 25 1 0 0 0 0\n 17 19 3 0 0 0 0\n 17 25 1 0 0 0 0\n 20 21 2 0 0 0 0\n 20 22 1 0 0 0 0\n 20 27 1 0 0 0 0\n 22 23 1 0 0 0 0\n 22 25 1 0 0 0 0\n 22 27 1 0 0 0 0\n 23 24 2 0 0 0 0\n 23 25 1 0 0 0 0\n 25 26 1 0 0 0 0\n 25 27 1 0 0 0 0\n 26 27 1 0 0 0 0\n 26 28 2 0 0 0 0\n 3 6 3 0 0 0 0\nM END\n> <atomid>\n0\n\n> <bondid>\n4\n\n> <group>\n3D Templates\n\n$$$$\nFeCO5\n Ketcher 3131814142D 1 1.00000 0.00000 0\n\n 11 10 0 0 0 999 V2000\n 10.8202 -7.3426 0.0023 Fe 0 0 0 0 0 0 0 0 0 0 0 0\n 8.9246 -7.3587 0.0087 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.7011 -7.0667 -1.5928 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.7827 -7.6197 1.5703 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.8213 -5.0591 0.3328 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.8193 -9.6084 -0.3284 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.4397 -6.8395 -2.8953 O 0 0 0 0 0 3 0 0 0 0 0 0\n 12.5339 -7.8271 2.8412 O 0 0 0 0 0 3 0 0 0 0 0 0\n 7.4162 -7.3784 0.0570 O 0 0 0 0 0 3 0 0 0 0 0 0\n 10.8213 -3.5367 0.5648 O 0 0 0 0 0 3 0 0 0 0 0 0\n 10.8194 -11.1133 -0.5606 O 0 0 0 0 0 3 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 1 3 1 0 0 0 0\n 1 4 1 0 0 0 0\n 1 5 1 0 0 0 0\n 1 6 1 0 0 0 0\n 2 9 3 0 0 0 0\n 3 7 3 0 0 0 0\n 4 8 3 0 0 0 0\n 6 11 3 0 0 0 0\n 5 10 3 0 0 0 0\nM END\n> <atomid>\n0\n\n> <bondid>\n0\n\n> <group>\n3D Templates\n\n$$$$\nChlorophyll A\n Ketcher 3131814142D 1 1.00000 0.00000 0\n\n 71 79 0 0 0 999 V2000\n 11.3221 -15.0514 -29.5828 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.2305 -13.9637 -30.5522 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.1059 -13.0987 -31.6421 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2769 -12.0678 -31.9997 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.0261 -10.6405 -32.9711 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.4490 -9.5603 -33.3639 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.3289 -8.2505 -34.2571 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.7498 -7.5990 -34.3211 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.7441 -8.4574 -33.4907 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.4825 -8.0571 -33.3382 C 0 0 0 0 0 0 0 0 0 0 0 0\n 15.5957 -9.1542 -32.3699 C 0 0 0 0 0 0 0 0 0 0 0 0\n 17.1341 -8.8838 -32.1895 C 0 0 0 0 0 0 0 0 0 0 0 0\n 17.7396 -10.0405 -31.2878 C 0 0 0 0 0 0 0 0 0 0 0 0\n 16.5583 -11.0170 -30.9261 C 0 0 0 0 0 0 0 0 0 0 0 0\n 16.7584 -12.4631 -29.9570 C 0 0 0 0 0 0 0 0 0 0 0 0\n 15.3808 -13.5626 -29.5873 C 0 0 0 0 0 0 0 0 0 0 0 0\n 15.5088 -14.8558 -28.7128 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.0728 -15.5355 -28.6110 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.0058 -16.8885 -27.9733 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.0886 -14.6273 -29.4323 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.7585 -13.1416 -30.2471 N 0 0 0 0 0 3 0 0 0 0 0 0\n 10.9009 -12.4760 -31.3615 N 0 0 0 0 0 4 0 0 0 0 0 0\n 12.0949 -9.9691 -32.6922 N 0 0 0 0 0 3 0 0 0 0 0 0\n 14.9259 -10.6395 -31.5603 N 0 0 0 0 0 4 0 0 0 0 0 0\n 12.9186 -11.5362 -31.4724 Mg 0 0 0 0 0 4 0 0 0 0 0 0\n 13.5390 -18.2856 -26.9337 O 0 0 0 0 0 0 0 0 0 0 0 0\n 8.3880 -15.6838 -31.4531 H 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9642 -12.3313 -30.8874 H 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4960 -13.7478 -32.9395 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.8210 -7.6311 -35.0395 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.1900 -6.0441 -35.2381 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.9034 -5.4078 -35.2032 C 0 0 0 0 0 0 0 0 0 0 0 0\n 18.0857 -7.4693 -32.9022 C 0 0 0 0 0 0 0 0 0 0 0 0\n 19.4839 -10.2094 -30.7490 C 0 0 0 0 0 0 0 0 0 0 0 0\n 20.7720 -11.1118 -31.7098 C 0 0 0 0 0 0 0 0 0 0 0 0\n 17.0404 -15.4632 -27.9161 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.1151 -16.6720 -27.3536 H 0 0 0 0 0 0 0 0 0 0 0 0\n 11.3024 -16.5936 -28.5919 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2137 -18.6651 -30.3987 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.6234 -17.6524 -29.6841 O 0 0 0 0 0 0 0 0 0 0 0 0\n 10.8802 -17.6043 -29.3038 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.7110 -18.5710 -29.6384 O 0 0 0 0 0 0 0 0 0 0 0 0\n 8.6710 -14.2462 -30.7495 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.2457 -14.2569 -29.2809 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0077 -15.0783 -28.8478 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7950 -14.5946 -25.7989 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4992 -15.1614 -27.9790 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7321 -14.3398 -28.4070 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6748 -12.8007 -28.3915 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2254 -14.4258 -27.5386 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9849 -15.2471 -27.1029 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0404 -16.7958 -27.1222 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5187 -15.3305 -26.2394 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7162 -14.5115 -26.6702 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6570 -12.9703 -26.6494 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1160 -12.3347 -25.3476 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4772 -12.8605 -23.6798 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8305 -13.0506 -25.7933 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4219 -12.9260 -26.1739 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1490 -10.7913 -25.3419 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8590 -10.0255 -25.6682 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5716 -7.7185 -25.9970 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0884 -8.2829 -27.4995 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8731 -8.4769 -25.6698 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6206 -8.2171 -24.8809 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5885 -6.1725 -25.9962 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7089 -5.4213 -26.3218 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7165 -3.8688 -26.3280 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0177 -1.5849 -26.6649 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0177 -3.1249 -26.6649 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3102 -3.9011 -26.9784 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 1 20 2 0 0 0 0\n 1 38 1 0 0 0 0\n 2 22 2 0 0 0 0\n 2 43 1 0 0 0 0\n 3 4 1 0 0 0 0\n 3 28 1 0 0 0 0\n 3 29 1 0 0 0 0\n 3 43 1 0 0 0 0\n 4 5 2 0 0 0 0\n 4 22 1 0 0 0 0\n 5 6 1 0 0 0 0\n 6 7 2 0 0 0 0\n 6 23 1 0 0 0 0\n 7 8 1 0 0 0 0\n 7 30 1 0 0 0 0\n 8 9 2 0 0 0 0\n 8 31 1 0 0 0 0\n 9 10 1 0 0 0 0\n 9 23 1 0 0 0 0\n 10 11 2 0 0 0 0\n 11 12 1 0 0 0 0\n 11 24 1 0 0 0 0\n 12 13 2 0 0 0 0\n 12 33 1 0 0 0 0\n 13 14 1 0 0 0 0\n 13 34 1 0 0 0 0\n 14 15 1 0 0 0 0\n 14 24 2 0 0 0 0\n 15 16 2 0 0 0 0\n 16 17 1 0 0 0 0\n 16 21 1 0 0 0 0\n 17 18 2 0 0 0 0\n 17 36 1 0 0 0 0\n 18 19 1 0 0 0 0\n 18 20 1 0 0 0 0\n 19 26 2 0 0 0 0\n 19 38 1 0 0 0 0\n 20 21 1 0 0 0 0\n 21 25 1 0 0 0 0\n 22 25 1 0 0 0 0\n 23 25 1 0 0 0 0\n 24 25 1 0 0 0 0\n 27 43 1 0 0 0 0\n 31 32 2 0 0 0 0\n 34 35 1 0 0 0 0\n 37 38 1 0 0 0 0\n 38 41 1 0 0 0 0\n 39 40 1 0 0 0 0\n 40 41 1 0 0 0 0\n 41 42 2 0 0 0 0\n 43 44 1 0 0 0 0\n 44 45 1 0 0 0 0\n 45 48 1 0 0 0 0\n 46 53 1 0 0 0 0\n 46 58 1 0 0 0 0\n 47 48 1 0 0 0 0\n 47 50 1 0 0 0 0\n 48 49 2 0 0 0 0\n 50 51 1 0 0 0 0\n 51 52 1 0 0 0 0\n 51 54 2 0 0 0 0\n 53 54 1 0 0 0 0\n 54 55 1 0 0 0 0\n 56 57 1 0 0 0 0\n 56 58 1 0 0 0 0\n 56 59 1 0 0 0 0\n 56 60 1 0 0 0 0\n 60 61 1 0 0 0 0\n 61 64 1 0 0 0 0\n 62 63 1 0 0 0 0\n 62 64 1 0 0 0 0\n 62 65 1 0 0 0 0\n 62 66 1 0 0 0 0\n 66 67 1 0 0 0 0\n 67 68 1 0 0 0 0\n 68 70 1 0 0 0 0\n 70 71 1 0 0 0 0\n 69 70 1 0 0 0 0\nM CHG 3 21 -1 23 -1 25 2\nM END\n> <atomid>\n31\n\n> <bondid>\n44\n\n> <group>\n3D Templates\n\n$$$$\nPhenylalanine mustard\n Ketcher 8252313372D 1 1.00000 0.00000 0\n\n 19 19 0 0 1 0 0 0 0 0999 V2000\n 5.5721 -3.1600 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1079 -3.1600 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1079 -11.1600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8401 -11.1600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8401 -5.1600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1079 -9.1600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8401 -6.1600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8401 -9.1600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8401 -8.1600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7061 -4.6600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9740 -4.6600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9740 -9.6600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7061 -6.6600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9740 -6.6600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7061 -7.6600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9740 -7.6600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7061 -3.6600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9740 -3.6600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9740 -10.6600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 17 1 0 0 0\n 2 18 1 0 0 0\n 3 19 1 0 0 0\n 4 19 2 0 0 0\n 5 7 1 0 0 0\n 5 10 1 0 0 0\n 5 11 1 0 0 0\n 12 6 1 1 0 0\n 7 13 2 0 0 0\n 7 14 1 0 0 0\n 8 9 1 0 0 0\n 8 12 1 0 0 0\n 9 15 2 0 0 0\n 9 16 1 0 0 0\n 10 17 1 0 0 0\n 11 18 1 0 0 0\n 12 19 1 0 0 0\n 13 15 1 0 0 0\n 14 16 2 0 0 0\nM END\n\n> <atomid>\n0\n\n> <bondid>\n0\n\n> <group>\nAromatics\n\n$$$$"),i=function(n,e,t){var r=n.reduce((function(n,e){var t=Ce(e).file;return t&&-1===n.indexOf(t)&&n.push(t),n}),[]);return Promise.all(r.map((function(n){return ye(e+n).catch((function(n){u.$yr.error("init-lib.ts::prefetchRender",n)}))}))).then((function(n){return 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u.Rtt.atomsInFunctionalGroup(f,n)}));if(m.some((function(n){return null!==n})))return e.event.removeFG.dispatch({fgIds:(0,w.A)(h)}),this.editor.hoverIcon.hide(),void(this.isNotActiveTool=!0);var v=cw(h,d,p),g=null==l\|\|null===(s=l.atoms)\|\|void 0===s?void 0:s.filter((function(n){return!(null!=v&&v.includes(n))&&d.atoms.has(n)&&!u.szz.isSuperatomLeavingGroupAtom(a.editor.render.ctab.molecule,n)}));p.mergeWith((0,u.jQc)(d,g,t,!0)),e.update(p),e.selection(null),this.editor.hoverIcon.hide()}this.isNotActiveTool=!0}else{var b;this.editor.hoverIcon.show(),this.editor.hoverIcon.label=t.label,this.editor.hoverIcon.fill=null!==(b=u.k0_[t.label])&&void 0!==b?b:"#000000",this.editor.hoverIcon.updatePosition()}}return(0,s.A)(n,[{key:"mousedown",value:function(n){var e,t=this.editor,r=this.editor.render.ctab,o=r.molecule,i=r.molecule.functionalGroups;t.hover(null),t.selection(null);var a=t.findItem(n,["atoms","functionalGroups"]);if(!t.struct().isTargetFromMacromolecule(a)){if("atoms"===(null==a?void 0:a.map)){var l=a.id,c=u.Rtt.findFunctionalGroupByAtom(i,l);if(null!==c)return void t.event.removeFG.dispatch({fgIds:[c]})}var s="functionalGroups"===(null==a?void 0:a.map)?null===(e=o.sgroups.get(null==a?void 0:a.id))\|\|void 0===e?void 0:e.data.name:void 0,d=!!s&&u.jH.isSaltOrSolvent(s);this.dragCtx={item:a,isSaltOrSolvent:d}}}},{key:"mousemove",value:function(n){var e=this.dragCtx,t=this.atomProps,r=this.editor,o=this.editor,i=o.render,a=o.render,l=a.ctab,c=a.ctab.molecule,s=["atoms","functionalGroups"],d=r.findItem(n,s);if(!r.struct().isTargetFromMacromolecule(d))if(null==e\|\|!e.item\|\|null!=e&&e.isSaltOrSolvent\|\|void 0!==(null==d?void 0:d.id)&&d.id===e.item.id){if(r.hoverIcon.show(),r.hoverIcon.updatePosition(),r.hover(r.findItem(n,s),null,n),null!=e&&e.action){var p=e.action.perform(l);delete e.action,r.update(p,!0)}}else{var h;if(r.hoverIcon.hide(),"atoms"===e.item.map)h=e.item.id;else if("functionalGroups"===e.item.map){var f=c.sgroups.get(e.item.id);h=null==f?void 0:f.getAttachmentAtomId()}if(void 0!==h){var m=c.atoms.get(h),v=u.DOc.calcAngle(m.pp,i.page2obj(n));n.ctrlKey\|\|(v=u.DOc.fracAngle(v,null));var g=u.DOc.degrees(v);r.event.message.dispatch({info:g+"º"});var b=u.DOc.calcNewAtomPos(m.pp,i.page2obj(n),n.ctrlKey);e.action&&e.action.perform(l),e.action=(0,u.iEz)(i.ctab,(0,Q.A)(this,sw),h,Object.assign({},t),void 0,b)[0],r.update(e.action,!0)}}}},{key:"mouseup",value:function(n){var e=this.dragCtx,t=this.atomProps,r=this.editor,o=this.editor,i=o.render,a=o.render,l=a.ctab,c=a.ctab,s=c.molecule,d=c.molecule.functionalGroups,p=r.findItem(n,["atoms","bonds","functionalGroups"]),h=r.struct(),f=new u.rcl;if(!h.isTargetFromMacromolecule(p)&&e){if(e.item&&(null==e\|\|!e.isSaltOrSolvent)\|\|p){if(e.item&&p&&e.item.id===p.id)if("functionalGroups"===p.map&&u.Rtt.isContractedFunctionalGroup(p.id,d)){var m=s.sgroups.get(p.id),v=m.getContractedPosition(s).atomId;if(void 0!==v){var g=(0,w.A)(u.jH.getAtoms(s,m)).filter((function(n){return n!==v})),b=(0,w.A)(u.jH.getBonds(s,m));f.mergeWith((0,u.hHf)(l,p.id)),f.mergeWith((0,u.lpJ)(l,{atoms:g,bonds:b})),f.mergeWith((0,u.jQc)(l,v,t,!0))}}else if("atoms"===p.map){var y=p.id;u.szz.isSuperatomLeavingGroupAtom(r.render.ctab.molecule,y)\|\|void 0!==e.action\|\|null!==u.Rtt.atomsInFunctionalGroup(d,y,!0)\|\|f.mergeWith((0,u.jQc)(l,y,t,!0))}}else f.mergeWith((0,u.GCv)(l,i.page2obj(n),t));r.event.message.dispatch({info:!1}),r.hover(this.editor.findItem(n,["atoms","functionalGroups"]),null,n),delete this.dragCtx,r.update(e.action?f.mergeWith(e.action):f)}}}]),n}();function dw(n,e){var t,r=n.dragCtx,o=n.editor,i=null===(t=r.item)\|\|void 0===t?void 0:t.id,a=e.ctab.molecule.functionalGroups,l=null!=i?e.ctab.molecule.atoms.get(i):new u.szz({label:""}),c=u.Rtt.findFunctionalGroupByAtom(a,i);r.timeout=setTimeout((function(){if(delete n.dragCtx,null==c){o.selection(null);var t=o.event.quickEdit.dispatch(l);Promise.resolve(t).then((function(n){var t=i?(0,u.jQc)(e.ctab,i,n,null):(0,u.GCv)(e.ctab,r.xy0,n);o.update(t)})).catch((function(n){u.$yr.error("atom.ts::atomLongtapEvent",n)}))}else o.event.removeFG.dispatch({fgIds:[c]})}),750),r.stopTapping=function(){r.timeout&&(clearTimeout(r.timeout),delete r.timeout)}}function pw(n,e){var t,r,o,i;return{atoms:null!==(t=null===(r=n.atoms)\|\|void 0===r?void 0:r.filter((function(n){var t=e.getGroupIdFromAtomId(n);if(hw(t,e))return!0;var r=e.sgroups.get(t);return(null==r?void 0:r.getAttachmentAtomId())===n})))&&void 0!==t?t:[],bonds:null!==(o=null===(i=n.bonds)\|\|void 0===i?void 0:i.filter((function(n){return hw(e.getGroupIdFromBondId(n),e)})))&&void 0!==o?o:[]}}function hw(n,e){if(null===n)return!0;var t=e.sgroups.get(n);if(!t)throw new Error('sGroup with id = "'.concat(n,'" must be defined, unexpected behaviour'));return t.checkAttr("expanded",!0)}function fw(n,e){var t,r,o,i;return{atoms:null!==(t=null===(r=n.atoms)\|\|void 0===r?void 0:r.filter((function(n){var t;return!(null!==(t=e.getGroupFromAtomId(n))&&void 0!==t&&t.isSuperatomWithoutLabel)})))&&void 0!==t?t:[],bonds:null!==(o=null===(i=n.bonds)\|\|void 0===i?void 0:i.filter((function(n){var t;return!(null!==(t=e.getGroupFromBondId(n))&&void 0!==t&&t.isSuperatomWithoutLabel)})))&&void 0!==o?o:[]}}function mw(n,e){var t="undefined"!=typeof Symbol&&n[Symbol.iterator]\|\|n["@@iterator"];if(!t){if(Array.isArray(n)\|\|(t=function(n,e){if(n){if("string"==typeof n)return vw(n,e);var t=Object.prototype.toString.call(n).slice(8,-1);return"Object"===t&&n.constructor&&(t=n.constructor.name),"Map"===t\|\|"Set"===t?Array.from(n):"Arguments"===t\|\|/^(?:Ui\|I)nt(?:8\|16\|32)(?:Clamped)?Array$/.test(t)?vw(n,e):void 0}}(n))\|\|e&&n&&"number"==typeof n.length){t&&(n=t);var r=0,o=function(){};return{s:o,n:function(){return r>=n.length?{done:!0}:{done:!1,value:n[r++]}},e:function(n){throw n},f:o}}throw new TypeError("Invalid attempt to iterate non-iterable instance.\nIn order to be iterable, non-array objects must have a [Symbol.iterator]() method.")}var i,a=!0,l=!1;return{s:function(){t=t.call(n)},n:function(){var n=t.next();return a=n.done,n},e:function(n){l=!0,i=n},f:function(){try{a\|\|null==t.return\|\|t.return()}finally{if(l)throw i}}}}function vw(n,e){(null==e\|\|e>n.length)&&(e=n.length);for(var t=0,r=new Array(e);t<e;t++)r[t]=n[t];return r}function gw(n,e){var t=Object.keys(n);if(Object.getOwnPropertySymbols){var r=Object.getOwnPropertySymbols(n);e&&(r=r.filter((function(e){return Object.getOwnPropertyDescriptor(n,e).enumerable}))),t.push.apply(t,r)}return t}function bw(n){for(var e=1;e<arguments.length;e++){var t=null!=arguments[e]?arguments[e]:{};e%2?gw(Object(t),!0).forEach((function(e){(0,r.A)(n,e,t[e])})):Object.getOwnPropertyDescriptors?Object.defineProperties(n,Object.getOwnPropertyDescriptors(t)):gw(Object(t)).forEach((function(e){Object.defineProperty(n,e,Object.getOwnPropertyDescriptor(t,e))}))}return n}var yw=["atoms","bonds","sgroups","functionalGroups","sgroupData"],Cw=function(){function n(e){(0,c.A)(this,n),this.editor=e,this.lassoHelper=new qO(1,e,null),this.checkSelection()}return(0,s.A)(n,[{key:"checkSelection",value:function(){var e=this.editor.selection()\|\|{},t=this.editor.render.ctab,r=t.molecule,o=fw({atoms:e.atoms,bonds:e.bonds},r);if(e=bw(bw({},e),{},{atoms:o.atoms,bonds:o.bonds}),e=this.editor.selection(e)\|\|{},this.editor.rotateController.rerender(),this.editor.update(!0),e.atoms&&e.bonds){var i,a,l,c=null===(i=this.editor.selection())\|\|void 0===i?void 0:i.atoms,s=r.sgroups,d={atoms:[],bonds:[]},p=[],h=r.functionalGroups,f=[],m=s.find((function(n,e){return(0,O.isEqual)(e.atoms,c)}));if(c&&h.size){var v,g=mw(c);try{for(g.s();!(v=g.n()).done;){var b,y=v.value,C=u.Rtt.atomsInFunctionalGroup(h,y);null==C&&(l=!0);var S=null!==C&&(null===(b=t.atoms.get(C))\|\|void 0===b?void 0:b.a);if(S){var A,j=mw(S.sgs.values());try{for(j.s();!(A=j.n()).done;)a=A.value}catch(n){j.e(n)}finally{j.f()}}if(S&&(u.Rtt.isAtomInContractedFunctionalGroup(S,s,h,!1)\|\|u.jH.isAtomInContractedSGroup(S,s))){var x,M,E=void 0!==a&&u.jH.getAtoms(r,s.get(a)),D=void 0!==a&&u.jH.getBonds(r,s.get(a));y===E[0]&&(x=d.atoms).push.apply(x,(0,w.A)(E))&&(M=d.bonds).push.apply(M,(0,w.A)(D))}S&&p.push(C)}}catch(n){g.e(n)}finally{g.f()}}if(l&&(p=[]),p&&p.length>0){var P,N=mw(p);try{for(N.s();!(P=N.n()).done;){var k=P.value,I=u.Rtt.findFunctionalGroupByAtom(h,k);null===I\|\|f.includes(I)\|\|f.push(I)}}catch(n){N.e(n)}finally{N.f()}}if(f.length)return this.editor.selection(null),void this.editor.event.removeFG.dispatch({fgIds:f});n.sgroupDialog(this.editor,m),this.isNotActiveTool=!0}}},{key:"mousedown",value:function(n){var e=this.editor.findItem(n,yw),t=this.editor.render.ctab,r=t.sgroups,o=t.molecule,i=o.functionalGroups,a=[],l=[],c=[];if(e&&i.size&&"atoms"===e.map){var s,d=u.Rtt.atomsInFunctionalGroup(i,e.id),p=null!==d&&(null===(s=t.atoms.get(d))\|\|void 0===s?void 0:s.a);!p\|\|u.Rtt.isAtomInContractedFunctionalGroup(p,r,i,!0)\|\|u.jH.isAtomInContractedSGroup(p,r)\|\|a.push(d)}if(e&&i.size&&"bonds"===e.map){var h,f=u.Rtt.bondsInFunctionalGroup(o,i,e.id),m=null!==f&&(null===(h=t.bonds.get(f))\|\|void 0===h?void 0:h.b);!m\|\|u.Rtt.isBondInContractedFunctionalGroup(m,r,i)\|\|u.jH.isBondInContractedSGroup(m,r)\|\|l.push(f)}if(e&&i.size&&"functionalGroups"===e.map){var v=r.get(e.id);if(u.Rtt.isFunctionalGroup(null==v?void 0:v.item))return void this.editor.event.removeFG.dispatch({fgIds:[e.id]})}if(a.length>0){var g,b=mw(a);try{for(b.s();!(g=b.n()).done;){var y=g.value,C=u.Rtt.findFunctionalGroupByAtom(i,y);null===C\|\|c.includes(C)\|\|c.push(C)}}catch(n){b.e(n)}finally{b.f()}if(c.length>0)return void this.editor.event.removeFG.dispatch({fgIds:c})}else if(l.length>0){var O,w=mw(l);try{for(w.s();!(O=w.n()).done;){var S=O.value,A=u.Rtt.findFunctionalGroupByBond(o,i,S);null===A\|\|c.includes(A)\|\|c.push(A)}}catch(n){w.e(n)}finally{w.f()}return void this.editor.event.removeFG.dispatch({fgIds:c})}e\|\|this.lassoHelper.begin(n)}},{key:"mousemove",value:function(n){this.lassoHelper.running(n)?this.editor.selection(this.lassoHelper.addPoint(n)):this.editor.hover(this.editor.findItem(n,yw),null,n)}},{key:"mouseleave",value:function(n){this.lassoHelper.running(n)&&this.lassoHelper.end(n)}},{key:"mouseup",value:function(e){var t,r,o,i,a,l=this.editor.render.ctab,c=l.sgroups,s=l.molecule,d=s.functionalGroups,p=this.editor.findItem(e,yw),h=this.editor.selection(),f={atoms:[],bonds:[]},m=[],v=[],g=[];if(!(p&&"functionalGroups"===p.map&&d.size&&u.Rtt.isContractedFunctionalGroup(p.id,d))){if(h&&d.size&&h.atoms){var b,y=mw(h.atoms);try{for(y.s();!(b=y.n()).done;){var C,O=b.value,S=u.Rtt.atomsInFunctionalGroup(d,O);null==S&&(i=!0);var A=null!==S&&(null===(C=l.atoms.get(S))\|\|void 0===C?void 0:C.a);if(A){var j,x=mw(A.sgs.values());try{for(x.s();!(j=x.n()).done;)o=j.value}catch(n){x.e(n)}finally{x.f()}}if(A&&(u.Rtt.isAtomInContractedFunctionalGroup(A,c,d,!0)\|\|u.jH.isAtomInContractedSGroup(A,c))){var M,E,D,P,N=void 0!==o&&u.jH.getAtoms(s,null===(M=l.sgroups.get(o))\|\|void 0===M?void 0:M.item),k=void 0!==o&&u.jH.getBonds(s,null===(E=l.sgroups.get(o))\|\|void 0===E?void 0:E.item);O===N[0]&&(D=f.atoms).push.apply(D,(0,w.A)(N))&&(P=f.bonds).push.apply(P,(0,w.A)(k))}A&&m.push(S)}}catch(n){y.e(n)}finally{y.f()}}if(h&&d.size&&h.bonds){var I,$=mw(h.bonds);try{for($.s();!(I=$.n()).done;){var T,_=I.value,B=u.Rtt.bondsInFunctionalGroup(s,d,_);null===B&&(a=!0),null!==B&&(null===(T=l.bonds.get(B))\|\|void 0===T?void 0:T.b)&&v.push(B)}}catch(n){$.e(n)}finally{$.f()}}if(m.length&&m.forEach((function(n){var e,t,r=u.Rtt.findFunctionalGroupByAtom(d,n);if(null!==r){var o=u.jH.getAtoms(s,null===(e=l.sgroups.get(r))\|\|void 0===e?void 0:e.item);(t=f.atoms).push.apply(t,(0,w.A)(o))}})),v.length&&v.forEach((function(n){var e,t,r=u.Rtt.findFunctionalGroupByBond(s,d,n);if(null!==r){var o=u.jH.getBonds(s,null===(e=l.sgroups.get(r))\|\|void 0===e?void 0:e.item);(t=f.bonds).push.apply(t,(0,w.A)(o))}})),(i\|\|a)&&(m=null,v=null),m&&m.length>0){var L,V=mw(m);try{for(V.s();!(L=V.n()).done;){var R=L.value,z=u.Rtt.findFunctionalGroupByAtom(d,R);null===z\|\|g.includes(z)\|\|g.push(z)}}catch(n){V.e(n)}finally{V.f()}}if(v&&v.length>0){var F,G=mw(v);try{for(G.s();!(F=G.n()).done;){var H=F.value,K=u.Rtt.findFunctionalGroupByBond(s,d,H);null===K\|\|g.includes(K)\|\|g.push(K)}}catch(n){G.e(n)}finally{G.f()}}if(1===g.length)return this.editor.selection(null),this.lassoHelper.cancel(),void this.editor.event.removeFG.dispatch({fgIds:g});var U=null,Y=null;if(this.lassoHelper.running(e)){var q=fw({atoms:(Y=f.atoms.length>0?ZO(this.lassoHelper.end(e),f,!1):this.lassoHelper.end(e)).atoms,bonds:Y.bonds},s);Y=bw(bw({},Y),{},{atoms:q.atoms,bonds:q.bonds}),this.editor.selection(Y)}else{if(!p)return;if(this.editor.hover(this.editor.findItem(e,yw),null,e),"atoms"===p.map)Y={atoms:[p.id]};else if("bonds"===p.map){var W=this.editor.render.ctab.bonds.get(p.id);Y={atoms:[null==W?void 0:W.b.begin,null==W?void 0:W.b.end],bonds:[p.id]}}else{if("sgroups"!==p.map&&"sgroupData"!==p.map)return;U=p.id}}var J=(null===(t=Y)\|\|void 0===t\|\|null===(t=t.atoms)\|\|void 0===t?void 0:t.length)\|\|(null===(r=Y)\|\|void 0===r\|\|null===(r=r.bonds)\|\|void 0===r?void 0:r.length);(null!==U\|\|J)&&(this.editor.selection(Y),n.sgroupDialog(this.editor,U))}}},{key:"cancel",value:function(){this.lassoHelper.running()&&this.lassoHelper.end(),this.editor.selection(null)}}],[{key:"sgroupDialog",value:function(n,e){var t,r=n.render.ctab,o=r.molecule,i=n.selection()\|\|{},a=null!==e?o.sgroups.get(e):null;a?(t=a.getAttrs()).context\|\|(t.context=function(n,e){var t=n.molecule;if(1===e.length)return u.DiP.Atom;if(jw(n,e))return u.DiP.Multifragment;if(Aw(n,e))return u.DiP.Fragment;var r=new u.XHR(e),o=Array.from(t.bonds.values()).filter((function(n){return r.has(n.begin)&&r.has(n.end)}));return Sw(o)?u.DiP.Group:u.DiP.Bond}(r,a.atoms)):t={context:Ow(r,i)};var l=n.event.sgroupEdit.dispatch({type:null==a?void 0:a.type,attrs:t});Promise.resolve(l).then((function(t){var l=u.jH.isQuerySGroup(t),c=u.jH.isDataSGroup(t);if(c\|\|l\|\|!(0,u._Vd)(o,i.atoms,"common")){if(!(a\|\|c\|\|l\|\|i.atoms&&0!==i.atoms.length))return;if(a&&a.getAttrs().context===t.attrs.context&&!l){var s=(0,u.RP_)(r,t.type,a.atoms,t.attrs).mergeWith((0,u.hHf)(r,e));return s.mergeWith((0,u.GzZ)(r)),n.update(s),void n.selection(i)}var d=l?function(n,e,t,r,o){var i,a=e.render.ctab.molecule;if(!r.atoms&&o){var l;if(!o.atoms)return void(null===(l=e.errorHandler)\|\|void 0===l\|\|l.call(e,"Cannot convert to a query component"));r={atoms:o.atoms\|\|[]}}if(!(0,u._Vd)(a,r.atoms,"queryComponent"))return ww(n,e,t,r);null===(i=e.errorHandler)\|\|void 0===i\|\|i.call(e,"Cannot create a query component: one fragment can only be part of one query component")}(e,n,t,i,a):ww(e,n,t,i);d&&n.update(d.action),n.selection(null)}else n.event.message.dispatch({error:"Partial S-group overlapping is not allowed."})})).catch((function(n){u.$yr.error("sgroup.ts::SGroupTool::sgroupDialog",n)}))}}]),n}();function Ow(n,e){var t=n.molecule;if(e.atoms&&!e.bonds)return u.DiP.Atom;var r=e.bonds.map((function(n){return t.bonds.get(n)}));if(!Sw(r))return u.DiP.Bond;e.atoms=e.atoms\|\|[];var o=new u.XHR(e.atoms),i=r.every((function(n){return o.has(n.begin)&&o.has(n.end)}));return Aw(n,e.atoms)&&i?u.DiP.Fragment:jw(n,e.atoms)?u.DiP.Multifragment:u.DiP.Group}function ww(n,e,t,r){var o=e.render.ctab,i=o.molecule.sgroups.get(n),a=i&&i.atoms\|\|r.atoms\|\|[],l=t.attrs.context;t.type===u.jH.TYPES.SUP&&(t.attrs.expanded=!0);var c=(0,u.ll9)(l,o,t,a,r);return c.selection=c.selection\|\|r,null!=n&&(c.action=c.action.mergeWith((0,u.hHf)(o,n))),e.selection(c.selection),c}function Sw(n){if(0===n.length)return!0;for(var e=0;e<n.length;++e)for(var t=n[e],r=0;r<n.length;++r)if(e!==r){var o=n[r];if(t.end===o.begin\|\|t.end===o.end)return!0}return!1}function Aw(n,e){return 1===xw(n,e)}function jw(n,e){return xw(n,e)>1}function xw(n,e){var t=new u.XHR(e);return Array.from(n.connectedComponents.values()).reduce((function(n,e){return n+(t.isSuperset(e)?1:0)}),0)}function Mw(n,e){(null==e\|\|e>n.length)&&(e=n.length);for(var t=0,r=new Array(e);t<e;t++)r[t]=n[t];return r}function Ew(n,e,t,r){var o,i,a,l=n.render.ctab,c=!!e,s=r\|\|new u.rcl;if(c){var d=function(n,e){var t,r=new u.rcl,o=WO(n.molecule,{atoms:(null==(t=e)?void 0:t.atoms)&&Array.from((0,u.FQl)(t.atoms)),bonds:(null==t?void 0:t.bonds)&&Array.from((0,u.FQl)(t.bonds))});return o.length&&o.forEach((function(e){r.mergeWith((0,u.fkd)(n,e,{expanded:!0}))})),r}(n.render.ctab,e);if(s=s.mergeWith(d),e.atomToFunctionalGroup){var p=function(n,e){var t,r=e.struct(),o=e.render.ctab,i={atoms:new Map(n.atoms),bonds:new Map(n.bonds)},a=new u.rcl;return null===(t=n.atomToFunctionalGroup)\|\|void 0===t\|\|t.forEach((function(n,e){var t=r.sgroups.get(n),l=t.getContractedPosition(o.molecule).atomId;if(void 0!==l){var c=(0,w.A)(u.jH.getAtoms(r,t)).filter((function(n){return 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t=e.action,r=e.closestItem;if(t&&r.ref&&r.ref.isLine&&"tails"===r.ref.name){var o=u.IaQ.pageToModel(n,this.render).sub(e.originalPosition);return t.perform(this.reStruct),(0,u.amR)(this.reStruct,r.id,r.ref,o.y,!0)}return t}}]),e}($w);function Bw(){try{var n=!Boolean.prototype.valueOf.call(Reflect.construct(Boolean,[],(function(){})))}catch(n){}return(Bw=function(){return!!n})()}var Lw,Vw=function(n){function e(){return(0,c.A)(this,e),n=this,t=e,r=arguments,t=(0,m.A)(t),(0,f.A)(n,Bw()?Reflect.construct(t,r\|\|[],(0,m.A)(n).constructor):t.apply(n,r));var n,t,r}return(0,v.A)(e,n),(0,s.A)(e,[{key:"updateResizingState",value:function(n,e){if("rxnArrows"===n.map){var t=this.reStruct.rxnArrows.get(n.id);lb(null!=t),t.isResizing=e}}},{key:"mousedown",value:function(n,e){return{originalPosition:u.IaQ.pageToModel(n,this.editor.render),action:null,closestItem:e}}},{key:"mousemove",value:function(n,e){var 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t=null!=arguments[e]?arguments[e]:{};e%2?Fw(Object(t),!0).forEach((function(e){(0,r.A)(n,e,t[e])})):Object.getOwnPropertyDescriptors?Object.defineProperties(n,Object.getOwnPropertyDescriptors(t)):Fw(Object(t)).forEach((function(e){Object.defineProperty(n,e,Object.getOwnPropertyDescriptor(t,e))}))}return n}function Hw(n,e,t){!function(n,e){if(e.has(n))throw new TypeError("Cannot initialize the same private elements twice on an object")}(n,e),e.set(n,t)}!function(n){n[n.LEFT=0]="LEFT",n[n.TOP=1]="TOP",n[n.RIGHT=2]="RIGHT",n[n.DOWN=3]="DOWN"}(Lw\|\|(Lw={}));var Kw=new WeakMap,Uw=new WeakMap,Yw=function(){function n(e,t){(0,c.A)(this,n),Hw(this,Kw,{writable:!0,value:void 0}),Hw(this,Uw,{writable:!0,value:void 0}),(0,r.A)(this,"isMouseDown",!1),(0,r.A)(this,"isReadyForCopy",!1),(0,r.A)(this,"isCopied",!1),(0,r.A)(this,"isMoving",!1),this.editor=e,this.multitailArrowMoveTool=new _w(e),this.reactionArrowMoveTool=new Vw(e),(0,X.A)(this,Kw,t),(0,X.A)(this,Uw,new 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h=qw(l),f=o.sgroups.get(l.id),m=this.editor.selection();if("frags"===l.map){var v=o.frags.get(l.id);h={atoms:v.fragGetAtoms(o,l.id),bonds:v.fragGetBonds(o,l.id)}}else if("sgroups"!==l.map&&"functionalGroups"!==l.map\|\|!f){if("rgroups"===l.map){var g=o.rgroups.get(l.id);h={atoms:g.getAtoms(r),bonds:g.getBonds(r)}}else if("sgroupData"===l.map&&Ww(m,l))return!0}else{var b=f.item;h={atoms:u.jH.getAtoms(i,b),bonds:u.jH.getBonds(i,b)}}return n.shiftKey?this.editor.selection(ZO(h,m,!0)):(this.editor.selection(null),this.editor.selection(Ww(m,l)?m:h)),this.handleMoveCloseToEdgeOfCanvas(),this.isReadyForCopy=!1,this.isCopied=!1,(0,u.dkG)(n)&&this.dragCtx&&(this.isReadyForCopy=!0),!0}},{key:"mousemove",value:function(n){this.previousMouseMoveEvent=n;var e=this.editor,t=e.render,r=e.render.ctab,o=this.dragCtx;if(this.isReadyForCopy&&!this.isCopied){var i=function(n,e){var t=n.render.ctab,r=n.structSelected();r.findConnectedComponents(),r.setImplicitHydrogen(),r.setStereoLabelsToAtoms(),r.markFragments();var o=(0,u.qmz)(t,r,e),i=(0,h.A)(o,3),a=i[0],l=i[2];return n.update(a,!0),{action:a,items:l}}(e,u.IaQ.pageToModel(n,t)),a=i.action,l=i.items;return e.selection(l),this.dragCtx.copyAction=a,void(this.isCopied=!0)}if(null!=o&&o.stopTapping&&o.stopTapping(),null!=o&&o.closestItem&&(o.action&&o.action.perform(r),"rxnArrows"===o.closestItem.map?this.dragCtx.action=this.reactionArrowMoveTool.mousemove(n,this.dragCtx):o.closestItem.map===u.a7V&&(this.dragCtx.action=this.multitailArrowMoveTool.mousemove(n,this.dragCtx)),o.action))return e.update(o.action,!0),!0;if(null!=o&&o.item){var c,s,d=r.molecule.atoms,p=e.selection();if("atoms"===o.item.map&&1===(null==d\|\|null===(c=d.get(o.item.id))\|\|void 0===c?void 0:c.neighbors.length)&&1===(null==p\|\|null===(s=p.atoms)\|\|void 0===s?void 0:s.length)&&!p.bonds){var f=t.page2obj(n),m=u.DOc.calcAngle(o.xy0,f),v=u.DOc.degrees(m);e.event.message.dispatch({info:v+"º"})}if(o.item.map===u.u11&&o.item.ref){o.action&&o.action.perform(t.ctab);var g=u.IaQ.pageToModel(n,t);return o.action=(0,u.KHU)(t.ctab,o.item.id,g,o.item.ref),e.update(o.action,!0),!0}if("simpleObjects"===o.item.map&&o.item.ref){o.action&&o.action.perform(t.ctab);var b=function(n,e,t){var r=n.render.page2obj(t),o=r.sub(e.xy0);return[n.render.ctab,e.item.id,o,r,e.item.ref]}(e,o,n);return o.action=u.jkc.apply(void 0,(0,w.A)(b).concat([n.shiftKey])),e.update(o.action,!0),!0}"functionalGroups"!==o.item.map\|\|o.action\|\|e.event.showInfo.dispatch(null),o.action&&o.action.perform(r);var y=e.explicitSelected();o.action=(0,u.U7V)(r,y,e.render.page2obj(n).sub(o.xy0));var C=pw(y,this.editor.struct());return o.mergeItems=(0,u.vR$)(e,C),e.hover((0,u.nKs)(o.mergeItems)),e.update(o.action,!0),!0}if(rw(n,this.editor,(0,Q.A)(this,Uw)))return!0;var O=Jw((0,Q.A)(this,Uw).fragment\|\|n.altKey),S=e.findItem(n,O,null);return e.hover(S,null,n),kw(S,this.editor.render.paper.canvas,Iw(this.editor.render,S)),!0}},{key:"mouseup",value:function(n){var e,t,r,o;if(this.isMouseDown){this.isMouseDown=!1,this.isReadyForCopy=!1;var i=this.editor,a=i.selection(),l=i.render.ctab,c=l.molecule,s=a?WO(c,a):[];null!==(e=this.dragCtx)&&void 0!==e&&e.stopTapping&&this.dragCtx.stopTapping();var d=l.sgroups.get(s[s.length-1]),p=u.jH.isSaltOrSolvent(null==d\|\|null===(t=d.item)\|\|void 0===t\|\|null===(t=t.data)\|\|void 0===t?void 0:t.name),h=u.jH.isSuperAtom(null==d?void 0:d.item)&&!u.Rtt.isFunctionalGroup(null==d?void 0:d.item);this.dragCtx&&(h\|\|p\|\|this.isDraggingStructureOnSaltOrSolvent(this.dragCtx,l.sgroups))&&(function(n,e,t){var r=e.action?(0,u.w8P)(n,null).mergeWith(e.action):(0,u.w8P)(n,null);t.hover(null),e.mergeItems&&t.selection(null),t.update(r),t.event.message.dispatch({info:!1})}(l,this.dragCtx,i),delete this.dragCtx),null!==(r=this.dragCtx)&&void 0!==r&&r.closestItem&&("rxnArrows"===this.dragCtx.closestItem.map?this.dragCtx.action=this.reactionArrowMoveTool.mouseup(n,this.dragCtx):this.dragCtx.closestItem.map===u.a7V&&(this.dragCtx.action=this.multitailArrowMoveTool.mouseup(n,this.dragCtx)),this.dragCtx.action&&(this.editor.update(this.dragCtx.action),this.editor.update(!0))),null!==(o=this.dragCtx)&&void 0!==o&&o.item?function(n,e){var t,r=null==e\|\|null===(t=e.mergeItems)\|\|void 0===t?void 0:t.atomToFunctionalGroup;return!(null==r\|\|!r.size)&&function(n,e){return n.struct().isFunctionalGroupFromMacromolecule(e)}(n,r.entries().next().value[1])}(this.editor,this.dragCtx)\|\|Ew(i,this.dragCtx.mergeItems,this.dragCtx.action,this.dragCtx.copyAction):ow(n,this.editor,(0,Q.A)(this,Uw)),this.dragCtx=null,i.event.message.dispatch({info:!1}),this.editor.rotateController.rerender()}}},{key:"dblclick",value:function(n){var e=this.editor,t=e.render.ctab,r=t.molecule,o=t.sgroups,i=r.functionalGroups,a=e.findItem(n,["atoms","bonds","sgroups","functionalGroups","sgroupData","texts"],null),l=[],c=[],s=[];if(a&&i&&"atoms"===a.map){var d,p=u.Rtt.atomsInFunctionalGroup(i,a.id),h=null!==p&&(null===(d=t.atoms.get(p))\|\|void 0===d?void 0:d.a);h&&!u.Rtt.isAtomInContractedFunctionalGroup(h,o,i,!0)&&l.push(p)}if(a&&i&&"bonds"===a.map){var f,m=u.Rtt.bondsInFunctionalGroup(r,i,a.id),v=null!==m&&(null===(f=t.bonds.get(m))\|\|void 0===f?void 0:f.b);v&&!u.Rtt.isBondInContractedFunctionalGroup(v,o,i)&&c.push(m)}if(l.length>0){var g,b=Rw(l);try{for(b.s();!(g=b.n()).done;){var y=g.value,C=u.Rtt.findFunctionalGroupByAtom(i,y);null===C\|\|s.includes(C)\|\|s.push(C)}}catch(n){b.e(n)}finally{b.f()}e.event.removeFG.dispatch({fgIds:s})}else if(c.length>0){var O,w=Rw(c);try{for(w.s();!(O=w.n()).done;){var S=O.value,A=u.Rtt.findFunctionalGroupByBond(r,i,S);null===A\|\|s.includes(A)\|\|s.push(A)}}catch(n){w.e(n)}finally{w.f()}this.editor.event.removeFG.dispatch({fgIds:s})}else if(a){var j=this.editor.selection();if("atoms"===a.map){var x=QO(j,r),M=e.event.elementEdit.dispatch(x);Pw({atoms:(null==j?void 0:j.atoms)\|\|[],editor:e,changeAtomPromise:M})}else if("bonds"===a.map){var E=function(n,e){return null!=n&&n.bonds?nw(null==n?void 0:n.bonds,e):[]}(j,r),D=e.event.bondEdit.dispatch(E);Nw({bonds:(null==j?void 0:j.bonds)\|\|[],changeBondPromise:D,editor:e})}else if("sgroups"===a.map&&!u.Rtt.isFunctionalGroup(r.sgroups.get(a.id))\|\|"sgroupData"===a.map)e.selection(qw(a)),Cw.sgroupDialog(e,a.id);else if("texts"===a.map){e.selection(qw(a));var P=r.texts.get(a.id);e.event.elementEdit.dispatch(Gw(Gw({},P),{},{type:"text"})).then((function(n){var r=n.content;r?r!==(null==P?void 0:P.content)&&e.update((0,u._6U)(t,a.id,r)):e.update((0,u.iaA)(t,a.id))})).catch((function(n){u.$yr.error("select.ts::SelectTool::dblclick",n)}))}return!0}}},{key:"mouseleave",value:function(){if(this.dragCtx&&this.dragCtx.stopTapping&&this.dragCtx.stopTapping(),this.dragCtx&&this.dragCtx.action){var n=this.dragCtx.action;this.editor.update(n)}iw(this.editor,(0,Q.A)(this,Uw)),delete this.dragCtx,this.editor.hover(null)}},{key:"isDraggingStructureOnSaltOrSolvent",value:function(n,e){var t,r;if(null!=n&&n.mergeItems){var o=Array.from(n.mergeItems.atoms.values()),i=Array.from(n.mergeItems.bonds.values()),a=Array.from(e.values()).map((function(n){return n.item})).filter((function(n){return!!n}));t=o.some((function(n){return u.jH.isAtomInSaltOrSolvent(n,a)})),r=i.some((function(n){return u.jH.isBondInSaltOrSolvent(n,a)}))}return t\|\|r}},{key:"isCloseToEdgeOfCanvas",value:function(n){var e=u.IaQ.pageToCanvas(n,this.editor.render),t=this.editor.render.viewBox,r=[],o=!1;return e.x<t.minX+50&&(o=!0,r.push(Lw.LEFT)),e.x>t.minX+t.width-50&&(o=!0,r.push(Lw.RIGHT)),e.y<t.minY+50&&(o=!0,r.push(Lw.TOP)),e.y>t.minY+t.height-50&&(o=!0,r.push(Lw.DOWN)),[o,r]}},{key:"handleMoveCloseToEdgeOfCanvas",value:function(){var n=this,e=this.previousMouseMoveEvent;if(e){var t=this.isCloseToEdgeOfCanvas(e),r=(0,h.A)(t,2),o=r[0],i=r[1];o&&(this.mousemove(e),this.moveViewBox(i)),this.isMouseDown&&requestAnimationFrame((function(){return n.handleMoveCloseToEdgeOfCanvas()}))}}},{key:"moveViewBox",value:function(n){var e=this.editor.render;n.includes(Lw.RIGHT)&&e.setViewBox((function(n){return Gw(Gw({},n),{},{minX:n.minX+5})})),n.includes(Lw.LEFT)&&e.setViewBox((function(n){return Gw(Gw({},n),{},{minX:n.minX-5})})),n.includes(Lw.DOWN)&&e.setViewBox((function(n){return Gw(Gw({},n),{},{minY:n.minY+5})})),n.includes(Lw.TOP)&&e.setViewBox((function(n){return Gw(Gw({},n),{},{minY:n.minY-5})}))}}]),n}();function qw(n){var e={};return e[n.map]=[n.id],e}function Ww(n,e){return n&&n[e.map]&&n[e.map].includes(e.id)}function Jw(n){return["sgroups","functionalGroups","sgroupData","rgroups","rgroupAttachmentPoints","rxnArrows",u.a7V,"rxnPluses","enhancedFlags","simpleObjects","texts",u.u11].concat((0,w.A)(n?["frags"]:["atoms","bonds"]))}var Zw=(0,s.A)((function n(e,t){return(0,c.A)(this,n),!0===e.render.options.viewOnlyMode?new aw(e,t):new Yw(e,t)}));function Qw(n){return"".concat(n.id,"-").concat(n.map)}var Xw=function(){function n(e,t,o){(0,c.A)(this,n),(0,r.A)(this,"connectedPreviewTimeout",null),this.editor=e,this.template=t,this.floatingPreviewAction=new u.rcl,this.connectedPreviewAction=null,this.connectedPreviewTimeout=null,this.lastPreviewId=null,this.mode=o,this.floatingPreview=null,this.position=new u.ZY9,this.previousPosition=new u.ZY9}return(0,s.A)(n,[{key:"struct",get:function(){return this.restruct.molecule}},{key:"restruct",get:function(){return this.editor.render.ctab}},{key:"isModeFunctionalGroup",get:function(){return this.mode===or}},{key:"hidePreview",value:function(){this.hideConnectedPreview(),this.hideFloatingPreview()}},{key:"getPreviewTarget",value:function(){var n,e=this.editor.findItem(event,["atoms","bonds"]);return e&&!1===(null===(n=this.restruct.molecule[e.map].get(e.id))\|\|void 0===n?void 0:n.isPreview)?e:null}},{key:"movePreview",value:function(n){var e=this;this.position=this.editor.render.page2obj(n);var t=this.editor.struct(),r=this.getPreviewTarget(),o=!r,i=r&&this.lastPreviewId!==Qw(r),a=o\|\|i,l=r&&!t.isTargetFromMacromolecule(r)&&!this.connectedPreviewAction&&!this.connectedPreviewTimeout;a&&this.hideConnectedPreview(),l?(this.lastPreviewId=Qw(r),this.connectedPreviewTimeout=setTimeout((function(){e.previousPosition=e.position,e.hideFloatingPreview(),e.showConnectedPreview(n,r)}),300)):a&&(this.floatingPreview?this.moveFloatingPreview():(this.showFloatingPreview(this.position),this.previousPosition=this.position,this.editor.render.update(!1,null)))}},{key:"moveFloatingPreview",value:function(){var n=this.position.sub(this.previousPosition);this.previousPosition=this.position,(0,u.U7V)(this.restruct,this.floatingPreview,n),this.editor.render.update(!1,null)}},{key:"showFloatingPreview",value:function(n){var e=(0,u.epf)(this.restruct,this.template,n),t=(0,h.A)(e,2);this.floatingPreviewAction=t[0],this.floatingPreview=t[1],this.editor.render.update(!0,null)}},{key:"hideFloatingPreview",value:function(){if(this.floatingPreviewAction){var n=this.floatingPreviewAction.perform(this.restruct);this.editor.update(n,!0),this.floatingPreviewAction=null,this.floatingPreview=null}}},{key:"hideConnectedPreview",value:function(){this.connectedPreviewAction&&(this.connectedPreviewAction.perform(this.restruct),this.connectedPreviewAction=null,this.editor.render.update()),this.connectedPreviewTimeout&&(clearTimeout(this.connectedPreviewTimeout),this.connectedPreviewTimeout=null)}},{key:"showConnectedPreview",value:function(n,e){var t=this;if("bonds"!==e.map\|\|this.isModeFunctionalGroup){if("atoms"===e.map){var r=iS(n,e,this.restruct),o=(0,u.dfg)(this.restruct,this.template,e.id,r,!1,!0),i=(0,h.A)(o,2),a=i[0],l=i[1];if(l&&!this.isModeFunctionalGroup){var c=(0,u.vR$)(this.editor,l);a=(0,u.w8P)(this.restruct,c).mergeWith(a)}this.editor.update(a,!0),this.connectedPreviewAction=a}}else{var s=this.struct.bonds.get(e.id);if(!s)return;var d=oS(this.struct,s)this.template.sign>0;(0,u.Bmp)(this.restruct,this.template,e.id,this.editor.event,d,!0,!0).then((function(n){var e=(0,h.A)(n,2),r=e[0],o=e[1];if(!t.isModeFunctionalGroup){var i=(0,u.vR$)(t.editor,o);r=(0,u.w8P)(t.restruct,i).mergeWith(r),t.editor.update(r,!0),t.connectedPreviewAction=r}}))}}}]),n}();function nS(n,e){var t="undefined"!=typeof Symbol&&n[Symbol.iterator]\|\|n["@@iterator"];if(!t){if(Array.isArray(n)\|\|(t=function(n,e){if(n){if("string"==typeof n)return eS(n,e);var t=Object.prototype.toString.call(n).slice(8,-1);return"Object"===t&&n.constructor&&(t=n.constructor.name),"Map"===t\|\|"Set"===t?Array.from(n):"Arguments"===t\|\|/^(?:Ui\|I)nt(?:8\|16\|32)(?:Clamped)?Array$/.test(t)?eS(n,e):void 0}}(n))\|\|e&&n&&"number"==typeof n.length){t&&(n=t);var r=0,o=function(){};return{s:o,n:function(){return r>=n.length?{done:!0}:{done:!1,value:n[r++]}},e:function(n){throw n},f:o}}throw new TypeError("Invalid attempt to iterate non-iterable instance.\nIn order to be iterable, non-array objects must have a [Symbol.iterator]() method.")}var i,a=!0,l=!1;return{s:function(){t=t.call(n)},n:function(){var n=t.next();return a=n.done,n},e:function(n){l=!0,i=n},f:function(){try{a\|\|null==t.return\|\|t.return()}finally{if(l)throw i}}}}function eS(n,e){(null==e\|\|e>n.length)&&(e=n.length);for(var t=0,r=new Array(e);t<e;t++)r[t]=n[t];return r}function tS(n,e){var t=Object.keys(n);if(Object.getOwnPropertySymbols){var r=Object.getOwnPropertySymbols(n);e&&(r=r.filter((function(e){return Object.getOwnPropertyDescriptor(n,e).enumerable}))),t.push.apply(t,r)}return t}function rS(n){for(var e=1;e<arguments.length;e++){var t=null!=arguments[e]?arguments[e]:{};e%2?tS(Object(t),!0).forEach((function(e){(0,r.A)(n,e,t[e])})):Object.getOwnPropertyDescriptors?Object.defineProperties(n,Object.getOwnPropertyDescriptors(t)):tS(Object(t)).forEach((function(e){Object.defineProperty(n,e,Object.getOwnPropertyDescriptor(t,e))}))}return n}function oS(n,e){var t,r,o,i=new u.ZY9,a=null===(t=n.atoms.get(null==e?void 0:e.begin))\|\|void 0===t?void 0:t.fragment,l=n.getFragmentIds(a),c=0,s=null===(r=n.halfBonds.get(null==e?void 0:e.hb1))\|\|void 0===r?void 0:r.loop;if(s&&s<0&&(s=null===(o=n.halfBonds.get(null==e?void 0:e.hb2))\|\|void 0===o?void 0:o.loop),s&&s>=0){var d,p=null===(d=n.loops.get(s))\|\|void 0===d?void 0:d.hbs;null==p\|\|p.forEach((function(e){var t,r=null===(t=n.halfBonds.get(e))\|\|void 0===t?void 0:t.begin;if(r){var o=n.atoms.get(r);o&&(i.add_(o.pp),c++)}}))}else l.forEach((function(e){var t=n.atoms.get(e);t&&(i.add_(t.pp),c++)}));var h=i.scaled(1/c);return cS(n,e,h)\|\|1}function iS(n,e,t){var r,o,i=null===(r=t.atoms.get(e.id))\|\|void 0===r?void 0:r.a.neighbors.length;if(i&&i>1)o=null;else if(1===i){var a,l=t.molecule.atoms.get(e.id),c=l&&(null===(a=t.molecule.halfBonds.get(l.neighbors[0]))\|\|void 0===a?void 0:a.end),s=(c\|\|0===c)&&t.molecule.atoms.get(c);o=n.ctrlKey?u.DOc.calcAngle(null==s?void 0:s.pp,null==l?void 0:l.pp):u.DOc.fracAngle(u.DOc.calcAngle(s.pp,null==l?void 0:l.pp),null)}else o=0;return o}var aS=function(){function n(e,t){(0,c.A)(this,n),(0,r.A)(this,"targetGroupsIds",[]),this.editor=e,this.mode=function(n){var e;return n.mode?n.mode:["Functional Groups","Salts and Solvents"].includes(null===(e=n.props)\|\|void 0===e?void 0:e.group)?or:null}(t),this.editor.selection(null),this.isSaltOrSolvent=u.jH.isSaltOrSolvent(t.struct.name);var o=t.struct.sgroups.values().next().value;this.template={aid:parseInt(t.aid)\|\|(null==o?void 0:o.getAttachmentAtomId())\|\|0,bid:parseInt(t.bid)\|\|0},this.templatePreview=new Xw(e,this.template,this.mode);var i=t.struct;i.rescale();var a=new u.ZY9;i.atoms.forEach((function(n){a.add_(n.pp)})),this.template.molecule=i,this.findItems=[],this.template.xy0=a.scaled(1/(i.atoms.size\|\|1));var l=i.atoms.get(this.template.aid);l&&(this.template.angle0=u.DOc.calcAngle(l.pp,this.template.xy0),this.findItems.push("atoms"));var s=i.bonds.get(this.template.bid);s&&!this.isModeFunctionalGroup&&(this.template.sign=cS(i,s,this.template.xy0),this.findItems.push("bonds")),i.sgroups.size&&this.findItems.push("functionalGroups")}var e;return(0,s.A)(n,[{key:"struct",get:function(){return this.editor.render.ctab.molecule}},{key:"functionalGroups",get:function(){return this.struct.functionalGroups}},{key:"isModeFunctionalGroup",get:function(){return this.mode===or}},{key:"closestItem",get:function(){return this.editor.findItem(this.event,["atoms","bonds","sgroups","functionalGroups"])}},{key:"isNeedToShowRemoveAbbreviationPopup",get:function(){var n,e=this.findKeyOfRelatedGroupId(null===(n=this.closestItem)\|\|void 0===n?void 0:n.id),t=this.functionalGroups.get(e);if((null==t?void 0:t.relatedSGroup)instanceof u.CTK)return!1;var r=null==t?void 0:t.isExpanded,o=this.targetGroupsIds.length&&!this.isModeFunctionalGroup;return Boolean(r\|\|o)}},{key:"findKeyOfRelatedGroupId",value:function(n){var e,t=u.Rtt.findFunctionalGroupByAtom(this.functionalGroups,n);return this.functionalGroups.forEach((function(n,r){n.relatedSGroupId===t&&(e=r)})),e}},{key:"showRemoveAbbreviationPopup",value:function(){var n=this;return this.editor.event.removeFG.dispatch({fgIds:this.targetGroupsIds}).then((function(){return n.targetGroupsIds.length=0,Promise.resolve()}))}},{key:"mousedown",value:(e=(0,i.A)(l().mark((function n(e){var t,r,o,i,a,c,s,d,p,h;return l().wrap((function(n){for(;;)switch(n.prev=n.next){case 0:if(r=this.editor.findItem(e,this.findItems),o=this.editor.struct(),this.event=e,null===(t=this.templatePreview)\|\|void 0===t\|\|t.hidePreview(),this.functionalGroups.size&&(this.targetGroupsIds=WO(this.struct,rS(rS({},"atoms"===(null===(i=this.closestItem)\|\|void 0===i?void 0:i.map)&&{atoms:[this.closestItem.id]}),"bonds"===(null===(a=this.closestItem)\|\|void 0===a?void 0:a.map)&&{bonds:[this.closestItem.id]})),"functionalGroups"!==(null===(c=this.closestItem)\|\|void 0===c?void 0:c.map)&&"sgroups"!==(null===(s=this.closestItem)\|\|void 0===s?void 0:s.map)\|\|!u.Rtt.isContractedFunctionalGroup(this.closestItem.id,this.functionalGroups)\|\|this.targetGroupsIds.push(this.closestItem.id)),!o.isTargetFromMacromolecule(r)){n.next=7;break}return n.abrupt("return");case 7:if(!this.isNeedToShowRemoveAbbreviationPopup){n.next=11;break}return n.next=10,this.showRemoveAbbreviationPopup();case 10:return n.abrupt("return");case 11:if(this.editor.hover(null),this.dragCtx={xy0:this.editor.render.page2obj(e),item:this.editor.findItem(this.event,this.findItems)},d=this.dragCtx,p=d.item){n.next=18;break}return delete d.item,n.abrupt("return");case 18:"bonds"!==p.map\|\|this.isModeFunctionalGroup\|\|(h=this.struct.bonds.get(p.id),d.sign1=oS(this.struct,h),d.sign2=this.template.sign);case 19:case"end":return n.stop()}}),n,this)}))),function(n){return e.apply(this,arguments)})},{key:"mousemove",value:function(n){var e;if(!this.dragCtx)return this.editor.hover(this.editor.findItem(n,this.findItems),null,n),null===(e=this.templatePreview)\|\|void 0===e\|\|e.movePreview(n),!0;if(this.isSaltOrSolvent)return delete this.dragCtx.item,!0;var t=this.editor.render.page2obj(n),r=this.dragCtx,o=r.item,i=null;if(o&&"bonds"===o.map&&!this.isModeFunctionalGroup){var a=this.struct.bonds.get(o.id),l=cS(this.struct,a,t);if(r.sign1this.template.sign>0&&(l=-l),l!==r.sign2\|\|!r.action){r.action&&r.action.perform(this.editor.render.ctab),r.sign2=l;var c=(0,u.Bmp)(this.editor.render.ctab,this.template,o.id,this.editor.event,r.sign1r.sign2>0,!1),s=(0,h.A)(c,2),d=s[0],p=s[1];r.action=d,this.editor.update(r.action,!0),r.mergeItems=(0,u.vR$)(this.editor,p),this.editor.hover((0,u.nKs)(r.mergeItems))}return!0}var f=null;if(o){if("atoms"===o.map\|\|"functionalGroups"===o.map){var m=sS(this.struct,o);if(void 0!==m){var v=this.struct.atoms.get(m);(i=null==v?void 0:v.pp)&&(f=!!this.isModeFunctionalGroup\|\|u.ZY9.dist(i,t)>1)}}}else i=r.xy0;if(!i)return!0;var g=u.DOc.calcAngle(i,t);n.ctrlKey\|\|(g=u.DOc.fracAngle(g,null));var b=u.DOc.degrees(g);if(this.editor.event.message.dispatch({info:b+"º"}),r.hasOwnProperty("angle")&&r.angle===b&&(!r.hasOwnProperty("extra_bond")\|\|r.extra_bond===f))return!0;r.action&&r.action.perform(this.editor.render.ctab),r.angle=b;var y=null;if(o){if("atoms"===(null==o?void 0:o.map)\|\|"functionalGroups"===(null==o?void 0:o.map)){var C=sS(this.struct,o),O=(0,u.dfg)(this.editor.render.ctab,this.template,C,g,f);y=(0,h.A)(O,1)[0],r.extra_bond=f}}else{var w;if(null===(w=this.template)\|\|void 0===w\|\|null===(w=w.molecule)\|\|void 0===w?void 0:w.sgroups.size)return!0;var S=(0,u.epf)(this.editor.render.ctab,this.template,i,g);y=(0,h.A)(S,1)[0]}return r.action=y,this.editor.update(r.action,!0),this.targetGroupsIds.length&&(this.targetGroupsIds.length=0),!0}},{key:"mouseup",value:function(n){var e,t=this,r=this.dragCtx;if(!r)return!0;delete this.dragCtx;var o,i,a=this.editor.render.ctab,l=r.item;if(r.action&&l&&"bonds"===l.map&&!this.isModeFunctionalGroup)return r.action.perform(a),(0,u.Bmp)(a,this.template,l.id,this.editor.event,r.sign1r.sign2>0,!0).then((function(n){var e=(0,h.A)(n,2),r=e[0],o=e[1],i=(0,u.vR$)(t.editor,o);r=(0,u.w8P)(a,i).mergeWith(r),t.editor.update(r)})),!0;if("functionalGroups"===(null===(e=l)\|\|void 0===e?void 0:e.map)&&u.Rtt.isContractedFunctionalGroup(l.id,this.functionalGroups)&&this.isModeFunctionalGroup&&this.targetGroupsIds.length){var c=this.editor.render.ctab,s=this.struct.sgroups.get(l.id);if(this.isSaltOrSolvent&&s.isGroupAttached(this.struct))return lS({restruct:c,template:this.template,dragCtx:r,editor:this.editor,event:n}),!0;i=new u.rcl;var d=s.getContractedPosition(c.molecule).atomId,p=u.jH.getAtoms(this.struct,s).filter((function(n){return n!==d}));i.mergeWith((0,u.hHf)(c,l.id)),i.mergeWith((0,u.lpJ)(c,{atoms:p})),l={map:"atoms",id:d}}if(!r.action){if(!l)return lS({restruct:a,template:this.template,dragCtx:r,editor:this.editor,event:n}),!0;if("atoms"===l.map){var f,m=null===(f=a.atoms.get(l.id))\|\|void 0===f?void 0:f.a.neighbors.length;if(m&&m>=1&&this.isSaltOrSolvent)return lS({restruct:a,template:this.template,dragCtx:r,editor:this.editor,event:n}),!0;var v=iS(n,l,a),g=(0,u.dfg)(a,this.template,l.id,v,!1);o=(0,h.A)(g,1)[0],i&&(o=i.mergeWith(o)),r.action=o}else if("bonds"===l.map&&!this.isModeFunctionalGroup)return(0,u.Bmp)(a,this.template,l.id,this.editor.event,r.sign1r.sign2>0,!0).then((function(n){var e=(0,h.A)(n,2),r=e[0],o=e[1];if(!t.isModeFunctionalGroup){var i=(0,u.vR$)(t.editor,o);r=(0,u.w8P)(a,i).mergeWith(r),t.editor.update(r)}})),!0}var b,y=nS(a.molecule.bonds.keys());try{for(y.s();!(b=y.n()).done;){var C=b.value;new u.J$M(C,"isPreview",!1).perform(a)}}catch(n){y.e(n)}finally{y.f()}var O,w=nS(a.molecule.atoms.keys());try{for(w.s();!(O=w.n()).done;){var S=O.value;new u.DoR(S,"isPreview",!1).perform(a)}}catch(n){w.e(n)}finally{w.f()}var A=r.action;return A&&!A.isDummy()&&this.editor.update(A),this.editor.hover(this.editor.findItem(n,null),null,n),!0}},{key:"cancel",value:function(){var n;null===(n=this.templatePreview)\|\|void 0===n\|\|n.hidePreview(),this.mouseup()}},{key:"mouseleave",value:function(){this.cancel()}},{key:"mouseLeaveClientArea",value:function(){var n;null===(n=this.templatePreview)\|\|void 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this.editor.event.removeFG.dispatch({fgIds:l})}else if(a.length>0){var m,v=XS(a);try{for(v.s();!(m=v.n()).done;){var g=m.value,b=u.Rtt.findFunctionalGroupByBond(t,r,g);null===b\|\|l.includes(b)\|\|l.push(b)}}catch(n){v.e(n)}finally{v.f()}if(l.length)return void this.editor.event.removeFG.dispatch({fgIds:l})}if("functionalGroups"===(null==o?void 0:o.map)){var y=t.sgroups.get(o.id);e=null==y?void 0:y.getAttachmentAtomId()}var C=this.editor.render;return this.editor.hover(null),this.editor.selection(null),this.dragCtx={xy0:C.page2obj(n),item:void 0===e?o:{map:"atoms",id:e}},this.dragCtx.item\|\|delete this.dragCtx.item,!0}}},{key:"mousemove",value:function(n){var e=this.editor.render.ctab.molecule,t=e.functionalGroups,r=this.editor,o=r.render;if(lw(this.editor,n))return!0;if("dragCtx"in this){var i=this.dragCtx,a=o.page2obj(n),l=u.DOc.calcAngle(i.xy0,a);n.ctrlKey\|\|(l=u.DOc.fracAngle(l,null));var c=u.DOc.degrees(l);if(this.editor.event.message.dispatch({info:c+"º"}),!("item"in i)\|\|"atoms"===i.item.map){var s,d,p,f,m;if("action"in i&&i.action.perform(o.ctab),"item"in i&&"atoms"===i.item.map){d=i.item.id,p=r.findItem(n,["atoms"],i.item);var v=r.findItem(n,["functionalGroups"]),g=e.sgroups.get(null==v?void 0:v.id);if(g){var b=g.getAttachmentAtomId();g.isContracted()&&(void 0===b\|\|b===d\|\|(p={id:b,map:"atoms"})),p&&p.id!==b&&(this.editor.event.removeFG.dispatch({fgIds:[g.id]}),p=null)}}else{var y;d=this.atomProps,f=i.xy0;var C=[],O=[];if((p=r.findItem(n,["atoms","functionalGroups"]))&&"atoms"===p.map&&t.size&&this.dragCtx){var w=u.Rtt.atomsInFunctionalGroup(t,p.id);null!==w&&C.push(w)}else if("functionalGroups"===(null===(y=p)\|\|void 0===y?void 0:y.map)){var S=e.functionalGroups.get(p.id);if(!u.jH.isSaltOrSolvent((null==S?void 0:S.name)\|\|"")){var A=null==S?void 0:S.relatedSGroup.getAttachmentAtomId();p=void 0===A?null:{map:"atoms",id:A}}}if(C.length>0){var j,x=XS(C);try{for(x.s();!(j=x.n()).done;){var M=j.value,E=u.Rtt.findFunctionalGroupByAtom(t,M);null!==E&&!O.includes(E)&&O.push(E)}}catch(n){x.e(n)}finally{x.f()}}if(O.length>0)return this.editor.event.removeFG.dispatch({fgIds:O}),void delete this.dragCtx}var D=Number.MAX_VALUE;if("atoms"===(null===(s=p)\|\|void 0===s?void 0:s.map))p=p.id;else{p=this.atomProps;var P=o.page2obj(n);if(D=u.ZY9.dist(i.xy0,P),f)m=u.DOc.calcNewAtomPos(f,P,n.ctrlKey);else{var N=o.ctab.molecule.atoms.get(d);m=u.DOc.calcNewAtomPos(N.pp.get_xy0(),P,n.ctrlKey)}}if(D>.3){var k=this.getExistingBond(e,d,p),I=(0,h.A)(k,2),$=I[0],T=I[1];i.action=(0,u.iEz)(o.ctab,this.bondProps,d,p,f,m)[0],null!==$&&(this.dragCtx.existedBond=T,this.dragCtx.action.mergeWith((0,u.sxq)(o.ctab,$)))}else delete i.action;return this.restoreBondWhenHoveringOnCanvas(n),this.editor.update(i.action,!0),!0}}return this.editor.hover(this.editor.findItem(n,["atoms","bonds","functionalGroups"]),null,n),!0}},{key:"mouseup",value:function(n){if("dragCtx"in this){var e=this.dragCtx,t=this.editor.render,r=t.ctab.molecule;if("action"in e)this.restoreBondWhenHoveringOnCanvas(n),this.editor.update(e.action);else if("item"in e){if("atoms"===e.item.map)u.szz.isSuperatomLeavingGroupAtom(r,e.item.id)\|\|(this.editor.update((0,u.iEz)(t.ctab,this.bondProps,e.item.id,{label:"C"})[0]),delete this.dragCtx.existedBond);else if("bonds"===e.item.map){var o=Object.assign({},this.bondProps),i=r.bonds.get(e.item.id);this.editor.update((0,u.Td8)(t.ctab,e.item.id,i,o))}}else{var a=this.editor.options(),l=t.page2obj({clientX:n.clientX+20a.zoom,clientY:n.clientY-5a.zoom}),c=new u.ZY9(.5,0).rotate(this.bondProps.type===u.gnt.PATTERN.TYPE.SINGLE?-Math.PI/6:0),s=(0,u.iEz)(t.ctab,this.bondProps,{label:"C"},{label:"C"},u.ZY9.diff(l,c),u.ZY9.sum(l,c));this.editor.update(s[0])}delete this.dragCtx}return this.editor.event.message.dispatch({info:!1}),this.editor.hover(this.editor.findItem(n,["atoms","bonds"]),null,n),!0}},{key:"restoreBondWhenHoveringOnCanvas",value:function(n){if(this.dragCtx.existedBond&&!this.editor.findItem(n,["atoms"])){var e=this.dragCtx.existedBond,t=e.begin,r=e.end,o=this.dragCtx.item.id===t?r:t;this.dragCtx.action.mergeWith((0,u.iEz)(this.editor.render.ctab,this.dragCtx.existedBond,this.dragCtx.item.id,o)[0]),delete this.dragCtx.existedBond}}},{key:"getExistingBond",value:function(n,e,t){var r,o=XS(n.bonds.entries());try{for(o.s();!(r=o.n()).done;){var i=(0,h.A)(r.value,2),a=i[0],l=i[1];if(l.begin===t&&l.end===e\|\|l.begin===e&&l.end===t)return[a,l]}}catch(n){o.e(n)}finally{o.f()}return[null,null]}}]),n}();function tA(n,e){var t="undefined"!=typeof Symbol&&n[Symbol.iterator]\|\|n["@@iterator"];if(!t){if(Array.isArray(n)\|\|(t=function(n,e){if(n){if("string"==typeof n)return rA(n,e);var t=Object.prototype.toString.call(n).slice(8,-1);return"Object"===t&&n.constructor&&(t=n.constructor.name),"Map"===t\|\|"Set"===t?Array.from(n):"Arguments"===t\|\|/^(?:Ui\|I)nt(?:8\|16\|32)(?:Clamped)?Array$/.test(t)?rA(n,e):void 0}}(n))\|\|e&&n&&"number"==typeof n.length){t&&(n=t);var r=0,o=function(){};return{s:o,n:function(){return r>=n.length?{done:!0}:{done:!1,value:n[r++]}},e:function(n){throw n},f:o}}throw new TypeError("Invalid attempt to iterate non-iterable instance.\nIn order to be iterable, non-array objects must have a [Symbol.iterator]() method.")}var i,a=!0,l=!1;return{s:function(){t=t.call(n)},n:function(){var n=t.next();return a=n.done,n},e:function(n){l=!0,i=n},f:function(){try{a\|\|null==t.return\|\|t.return()}finally{if(l)throw i}}}}function rA(n,e){(null==e\|\|e>n.length)&&(e=n.length);for(var t=0,r=new Array(e);t<e;t++)r[t]=n[t];return r}var oA=function(){function n(e){(0,c.A)(this,n),this.editor=e,this.editor.selection(null)}return(0,s.A)(n,[{key:"mousedown",value:function(n){if(!this.dragCtx&&!lw(this.editor,n)){var e=this.editor.render.ctab.molecule,t=e.functionalGroups,r=this.editor.render,o=this.editor.findItem(n,["atoms","bonds","functionalGroups"]),i=[],a=[],l=[];if(o&&t.size&&"atoms"===o.map){var c=u.Rtt.atomsInFunctionalGroup(t,o.id);null!==c&&i.push(c)}if(o&&t.size&&"bonds"===o.map){var s=u.Rtt.bondsInFunctionalGroup(e,t,o.id);null!==s&&a.push(s)}if(i.length>0){var d,p=tA(i);try{for(p.s();!(d=p.n()).done;){var h=d.value,f=u.Rtt.findFunctionalGroupByAtom(t,h);null===f\|\|l.includes(f)\|\|l.push(f)}}catch(n){p.e(n)}finally{p.f()}if(l.length)return void this.editor.event.removeFG.dispatch({fgIds:l})}else if(a.length>0){var m,v=tA(a);try{for(v.s();!(m=v.n()).done;){var g=m.value,b=u.Rtt.findFunctionalGroupByBond(e,t,g);null===b\|\|l.includes(b)\|\|l.push(b)}}catch(n){v.e(n)}finally{v.f()}if(l.length)return void this.editor.event.removeFG.dispatch({fgIds:l})}if(this.editor.hover(null),this.dragCtx={xy0:r.page2obj(n),item:o},o&&"atoms"===o.map&&(this.editor.selection({atoms:[o.id]}),dw(this,r)),"functionalGroups"===(null==o?void 0:o.map)){var y=e.functionalGroups.get(o.id);if(!u.jH.isSaltOrSolvent((null==y?void 0:y.name)\|\|"")){var C=o.id,O=e.sgroups.get(C),w=null==O?void 0:O.getAttachmentAtomId();this.dragCtx.item={map:"atoms",id:w}}}return this.dragCtx.item\|\|delete this.dragCtx.item,!0}}},{key:"mousemove",value:function(n){var e=this.editor,t=e.render.ctab,r=this.dragCtx;if(e.hover(this.editor.findItem(n,["atoms","bonds","functionalGroups"]),null,n),!r)return!0;if(r&&r.stopTapping&&r.stopTapping(),e.selection(null),!r.item\|\|"atoms"===r.item.map){var o;r.action&&r.action.perform(t);var i=t.molecule.atoms,a=r.item?null===(o=i.get(r.item.id))\|\|void 0===o?void 0:o.pp:r.xy0,l=e.render.page2obj(n),c=Math.ceil(u.ZY9.diff(l,a).length()),s=n.ctrlKey?u.DOc.calcAngle(a,l):u.DOc.fracAngle(a,l),d=(0,u.WRG)(t,a,s,c,r.item?r.item.id:null),p=(0,h.A)(d,2),f=p[0],m=p[1];return e.event.message.dispatch({info:c+" sectors"}),r.action=f,e.update(r.action,!0),r.mergeItems=(0,u.vR$)(e,m),e.hover((0,u.nKs)(r.mergeItems)),!0}return!0}},{key:"mouseup",value:function(){var n,e=this.editor.render.ctab,t=e.molecule,r=t.functionalGroups,o=[],i=[];if(this.dragCtx&&this.dragCtx.mergeItems&&r.size&&(n=this.dragCtx.mergeItems.atoms.values().next().value),n){var a=u.Rtt.atomsInFunctionalGroup(r,n);null!==a&&o.push(a)}if(!(o.length>0)){var l=this.dragCtx;if(!l)return!0;delete this.dragCtx;var c=this.editor;if(l.stopTapping&&l.stopTapping(),!l.action&&l.item&&"bonds"===l.item.map){var s=t.bonds.get(l.item.id);l.action=(0,u.Td8)(e,l.item.id,s,{type:u.gnt.PATTERN.TYPE.SINGLE,stereo:u.gnt.PATTERN.STEREO.NONE})}else l.action=l.action?(0,u.w8P)(e,l.mergeItems).mergeWith(l.action):(0,u.w8P)(e,l.mergeItems);return c.selection(null),c.hover(null),l.action&&c.update(l.action),c.event.message.dispatch({info:!1}),!0}var d,p=tA(o);try{for(p.s();!(d=p.n()).done;){var h=d.value,f=u.Rtt.findFunctionalGroupByAtom(r,h);null===f\|\|i.includes(f)\|\|i.push(f)}}catch(n){p.e(n)}finally{p.f()}this.editor.event.removeFG.dispatch({fgIds:i})}},{key:"cancel",value:function(){this.mouseup()}},{key:"mouseleave",value:function(){this.mouseup()}}]),n}();function iA(n,e){(null==e\|\|e>n.length)&&(e=n.length);for(var t=0,r=new Array(e);t<e;t++)r[t]=n[t];return r}var aA=function(){function n(e,t){(0,c.A)(this,n),this.editor=e,this.editor.selection(null),this.charge=t}return(0,s.A)(n,[{key:"mousemove",value:function(n){var e,t=this.editor.render.ctab.molecule,r=this.editor.findItem(n,["atoms"]);return r&&"atoms"===r.map&&u.S8X.get(null===(e=t.atoms.get(r.id))\|\|void 0===e?void 0:e.label)?this.editor.hover(r):this.editor.hover(null,null,n),!0}},{key:"click",value:function(n){var e,t,r=this.editor,o=this.editor.render.ctab.molecule,i=o.functionalGroups,a=r.render,l=r.findItem(n,["atoms","bonds"]),c=[],s=[];if(l&&i.size&&"atoms"===l.map){var d=u.Rtt.atomsInFunctionalGroup(i,l.id);if(u.szz.isSuperatomLeavingGroupAtom(o,l.id))return;null!==d&&c.push(d)}if(c.length>0){var p,h=function(n,e){var t="undefined"!=typeof Symbol&&n[Symbol.iterator]\|\|n["@@iterator"];if(!t){if(Array.isArray(n)\|\|(t=function(n,e){if(n){if("string"==typeof n)return iA(n,e);var t=Object.prototype.toString.call(n).slice(8,-1);return"Object"===t&&n.constructor&&(t=n.constructor.name),"Map"===t\|\|"Set"===t?Array.from(n):"Arguments"===t\|\|/^(?:Ui\|I)nt(?:8\|16\|32)(?:Clamped)?Array$/.test(t)?iA(n,e):void 0}}(n))\|\|e&&n&&"number"==typeof n.length){t&&(n=t);var r=0,o=function(){};return{s:o,n:function(){return r>=n.length?{done:!0}:{done:!1,value:n[r++]}},e:function(n){throw n},f:o}}throw new TypeError("Invalid attempt to iterate non-iterable instance.\nIn order to be iterable, non-array objects must have a [Symbol.iterator]() method.")}var i,a=!0,l=!1;return{s:function(){t=t.call(n)},n:function(){var n=t.next();return a=n.done,n},e:function(n){l=!0,i=n},f:function(){try{a\|\|null==t.return\|\|t.return()}finally{if(l)throw i}}}}(c);try{for(h.s();!(p=h.n()).done;){var f=p.value,m=u.Rtt.findFunctionalGroupByAtom(i,f);null===m\|\|s.includes(m)\|\|s.push(m)}}catch(n){h.e(n)}finally{h.f()}if(s.length>0)return void this.editor.event.removeFG.dispatch({fgIds:s})}return l&&"atoms"===l.map&&u.S8X.get(null===(e=o.atoms.get(l.id))\|\|void 0===e?void 0:e.label)&&(this.editor.hover(l),this.editor.update((0,u.jQc)(a.ctab,l.id,{charge:(null===(t=o.atoms.get(l.id))\|\|void 0===t?void 0:t.charge)+this.charge},null))),!0}}]),n}(),lA=function(){function n(e){(0,c.A)(this,n);var t=e.selection();this.editor=e,this.isNotActiveTool=!0,this.stereoAtoms=(0,u.M9T)(e.struct(),t?t.atoms\|\|[]:Array.from(e.struct().atoms.keys())),0!==this.stereoAtoms.length&&n.changeAtomsStereoAction(this.editor,this.stereoAtoms).then((function(n){return n&&e.update(n)}))}return(0,s.A)(n,null,[{key:"changeAtomsStereoAction",value:function(n,e){var t=n.struct(),r=n.render.ctab,o=e.map((function(n){var e=t.atoms.get(n);return e&&e.stereoLabel})),i=o.some((function(n){return n!==o[0]}));return n.event.enhancedStereoEdit.dispatch({stereoLabel:i?null:o[0]}).then((function(n){if(!n)return null;var o=e.reduce((function(n,e){var o,i=null===(o=t.atoms.get(e))\|\|void 0===o?void 0:o.fragment,a=void 0!==i?r.molecule.frags.get(i):null;return a&&a.stereoAtoms?n.mergeWith((0,u.c0S)(r,i)):n}),(0,u.jQc)(r,e,{stereoLabel:n},!1));return o.operations.reverse(),o}))}}]),n}();function cA(n,e){var t="undefined"!=typeof Symbol&&n[Symbol.iterator]\|\|n["@@iterator"];if(!t){if(Array.isArray(n)\|\|(t=function(n,e){if(n){if("string"==typeof n)return sA(n,e);var t=Object.prototype.toString.call(n).slice(8,-1);return"Object"===t&&n.constructor&&(t=n.constructor.name),"Map"===t\|\|"Set"===t?Array.from(n):"Arguments"===t\|\|/^(?:Ui\|I)nt(?:8\|16\|32)(?:Clamped)?Array$/.test(t)?sA(n,e):void 0}}(n))\|\|e&&n&&"number"==typeof n.length){t&&(n=t);var r=0,o=function(){};return{s:o,n:function(){return r>=n.length?{done:!0}:{done:!1,value:n[r++]}},e:function(n){throw n},f:o}}throw new TypeError("Invalid attempt to iterate non-iterable instance.\nIn order to be iterable, non-array objects must have a [Symbol.iterator]() method.")}var i,a=!0,l=!1;return{s:function(){t=t.call(n)},n:function(){var n=t.next();return a=n.done,n},e:function(n){l=!0,i=n},f:function(){try{a\|\|null==t.return\|\|t.return()}finally{if(l)throw i}}}}function sA(n,e){(null==e\|\|e>n.length)&&(e=n.length);for(var t=0,r=new Array(e);t<e;t++)r[t]=n[t];return r}var uA=function(){function n(e,t){if((0,c.A)(this,n),this.editor=e,this.maps=["atoms","bonds","rxnArrows","rxnPluses","sgroups","functionalGroups","sgroupData","simpleObjects","texts","rgroupAttachmentPoints",u.u11,u.a7V],this.lassoHelper=new qO(t\|\|0,e,null),e.selection()){var r=(0,u.lpJ)(e.render.ctab,e.selection());e.update(r),e.selection(null),this.isNotActiveTool=!0}}return(0,s.A)(n,[{key:"mousedown",value:function(n){this.editor.findItem(n,this.maps)\|\|this.lassoHelper.begin(n)}},{key:"mousemove",value:function(n){this.lassoHelper.running()?this.editor.selection(this.lassoHelper.addPoint(n)):this.editor.hover(this.editor.findItem(n,this.maps),null,n)}},{key:"mouseup",value:function(){var n,e=this.editor.render.ctab,t=e.sgroups,r=e.molecule,o=r.functionalGroups,i=this.editor.selection(),a={atoms:[],bonds:[]},l=[],c=[],s=[];if(i&&o.size&&i.atoms){var d,p=cA(i.atoms);try{for(p.s();!(d=p.n()).done;){var h,f=d.value,m=u.Rtt.atomsInFunctionalGroup(o,f),v=null!==m&&(null===(h=e.atoms.get(m))\|\|void 0===h?void 0:h.a);if(v){var g,b=cA(v.sgs.values());try{for(b.s();!(g=b.n()).done;)n=g.value}catch(n){b.e(n)}finally{b.f()}}if(v&&u.Rtt.isAtomInContractedFunctionalGroup(v,t,o,!0)){var y,C,O,S,A=void 0!==n&&u.jH.getAtoms(r,null===(y=e.sgroups.get(n))\|\|void 0===y?void 0:y.item),j=void 0!==n&&u.jH.getBonds(r,null===(C=e.sgroups.get(n))\|\|void 0===C?void 0:C.item);f===A[0]&&(O=a.atoms).push.apply(O,(0,w.A)(A))&&(S=a.bonds).push.apply(S,(0,w.A)(j))}v&&!u.Rtt.isAtomInContractedFunctionalGroup(v,t,o,!0)&&l.push(m)}}catch(n){p.e(n)}finally{p.f()}}if(i&&o.size&&i.bonds){var x,M=cA(i.bonds);try{for(M.s();!(x=M.n()).done;){var E,D=x.value,P=u.Rtt.bondsInFunctionalGroup(r,o,D),N=null!==P&&(null===(E=e.bonds.get(P))\|\|void 0===E?void 0:E.b);N&&!u.Rtt.isBondInContractedFunctionalGroup(N,t,o)&&c.push(P)}}catch(n){M.e(n)}finally{M.f()}}if(i&&o.size&&i.rgroupAttachmentPoints){var k,I=cA(i.rgroupAttachmentPoints);try{for(I.s();!(k=I.n()).done;){var $=k.value,T=u.Rtt.isRGroupAttachmentPointInsideFunctionalGroup(r,$);null!==T&&l.push(T)}}catch(n){I.e(n)}finally{I.f()}}if(l.length>0){var _,B=cA(l);try{for(B.s();!(_=B.n()).done;){var L=_.value,V=u.Rtt.findFunctionalGroupByAtom(o,L);null!==V&&!s.includes(V)&&s.push(V)}}catch(n){B.e(n)}finally{B.f()}}if(c.length>0){var R,z=cA(c);try{for(z.s();!(R=z.n()).done;){var F=R.value,G=u.Rtt.findFunctionalGroupByBond(r,o,F);null!==G&&!s.includes(G)&&s.push(G)}}catch(n){z.e(n)}finally{z.f()}}if(s.length>0){var H=[];s.forEach((function(n){var e;(null===(e=t.get(n))\|\|void 0===e\|\|null===(e=e.item)\|\|void 0===e?void 0:e.atoms).forEach((function(e){!l.includes(e)&&!H.includes(n)&&H.push(n)}))})),H.length>0&&(this.editor.selection(null),this.editor.event.removeFG.dispatch({fgIds:H}),this.lassoHelper.cancel())}var K=this.editor.render;if(this.lassoHelper.running()){var U=a.atoms.length>0?ZO(this.lassoHelper.end(),a,!1):this.lassoHelper.end();this.editor.update((0,u.lpJ)(K.ctab,U)),this.editor.selection(null)}}},{key:"click",value:function(n){var e=this.editor.render,t=e.ctab,r=t.sgroups,o=t.molecule,i=o.functionalGroups,a=this.editor.findItem(n,this.maps),l=[],c=[],s=[];if(a&&i&&"functionalGroups"===a.map&&!u.Rtt.isContractedFunctionalGroup(a.id,i)){var d=r.get(a.id);u.Rtt.isFunctionalGroup(null==d?void 0:d.item)&&s.push(a.id)}else if(a&&i&&"atoms"===a.map){var p,h=u.Rtt.atomsInFunctionalGroup(i,a.id),f=null!==h&&(null===(p=t.atoms.get(h))\|\|void 0===p?void 0:p.a);f&&!u.Rtt.isAtomInContractedFunctionalGroup(f,r,i,!0)&&l.push(h)}else if(a&&i&&"bonds"===a.map){var m,v=u.Rtt.bondsInFunctionalGroup(o,i,a.id),g=null!==v&&(null===(m=t.bonds.get(v))\|\|void 0===m?void 0:m.b);g&&!u.Rtt.isBondInContractedFunctionalGroup(g,r,i)&&c.push(v)}else if(i&&"rgroupAttachmentPoints"===(null==a?void 0:a.map)){var b=u.Rtt.isRGroupAttachmentPointInsideFunctionalGroup(o,a.id);null!==b&&l.push(b)}if(l.length){var y,C=cA(l);try{for(C.s();!(y=C.n()).done;){var O=y.value,S=u.Rtt.findFunctionalGroupByAtom(i,O);null===S\|\|s.includes(S)\|\|s.push(S)}}catch(n){C.e(n)}finally{C.f()}}else if(c.length){var A,j=cA(c);try{for(j.s();!(A=j.n()).done;){var x=A.value,M=u.Rtt.findFunctionalGroupByBond(o,i,x);null===M\|\|s.includes(M)\|\|s.push(M)}}catch(n){j.e(n)}finally{j.f()}}if(s.length)this.editor.event.removeFG.dispatch({fgIds:s});else if(a){if(this.editor.hover(null),"atoms"===a.map)this.editor.update((0,u.K65)(t,a.id));else if("bonds"===a.map)this.editor.update((0,u.sxq)(t,a.id));else if("sgroups"!==a.map&&"functionalGroups"!==a.map\|\|!u.Rtt.isContractedFunctionalGroup(a.id,i))if("sgroups"===a.map\|\|"sgroupData"===a.map){var E=r.get(a.id);u.Rtt.isFunctionalGroup(null==E?void 0:E.item)\|\|(null==E?void 0:E.item)instanceof u.CTK?this.editor.event.removeFG.dispatch({fgIds:[a.id]}):this.editor.update((0,u.hHf)(t,a.id))}else if("rxnArrows"===a.map)this.editor.update((0,u._c2)(t,a.id));else if("rxnPluses"===a.map)this.editor.update((0,u.rcZ)(t,a.id));else if("simpleObjects"===a.map)this.editor.update((0,u.e51)(t,a.id));else if("texts"===a.map)this.editor.update((0,u.iaA)(t,a.id));else if("rgroupAttachmentPoints"===a.map)this.editor.update((0,u.Bdo)(t,a.id));else if(a.map===u.u11)this.editor.update((0,u.uW1)(t,a.id));else{if(a.map!==u.a7V)return;this.editor.update((0,u.xbH)(t,a.id))}else{var D=r.get(a.id);this.editor.update((0,u.lpJ)(e.ctab,{atoms:(0,w.A)(u.jH.getAtoms(o,null==D?void 0:D.item)),bonds:(0,w.A)(u.jH.getBonds(o,null==D?void 0:D.item))}))}this.editor.selection(null)}}},{key:"mouseleave",value:function(){this.mouseup()}},{key:"cancel",value:function(){this.lassoHelper.running()&&this.lassoHelper.end(),this.editor.selection(null)}}]),n}();function dA(n,e){var t=Object.keys(n);if(Object.getOwnPropertySymbols){var r=Object.getOwnPropertySymbols(n);e&&(r=r.filter((function(e){return Object.getOwnPropertyDescriptor(n,e).enumerable}))),t.push.apply(t,r)}return t}function pA(n){for(var e=1;e<arguments.length;e++){var t=null!=arguments[e]?arguments[e]:{};e%2?dA(Object(t),!0).forEach((function(e){(0,r.A)(n,e,t[e])})):Object.getOwnPropertyDescriptors?Object.defineProperties(n,Object.getOwnPropertyDescriptors(t)):dA(Object(t)).forEach((function(e){Object.defineProperty(n,e,Object.getOwnPropertyDescriptor(t,e))}))}return n}var hA=function(){function n(e){(0,c.A)(this,n),(0,r.A)(this,"begPos",null),(0,r.A)(this,"endPos",null),this.editor=e;var t=this.editor.lastEvent\|\|{clientX:0,clientY:0},o=t.clientX,i=t.clientY;this.editor.event.cursor.dispatch({status:"enable",cursorPosition:{clientX:o,clientY:i}})}return(0,s.A)(n,[{key:"mousedown",value:function(n){var e=n.clientX,t=n.clientY;this.begPos=new u.ZY9(e,t)}},{key:"mousemove",value:function(n){if(this.editor.event.cursor.dispatch({status:"move"}),this.editor.hover(this.editor.findItem(n,["atoms","bonds"],null),null,n),null!=this.begPos){var e=n.clientX,t=n.clientY;this.endPos=new u.ZY9(e,t);var r=this.editor.render,o=u.ZY9.diff(this.endPos,this.begPos).scaled(1/r.options.zoom);this.begPos=this.endPos,r.setViewBox((function(n){return pA(pA({},n),{},{minX:n.minX-o.x,minY:n.minY-o.y})}))}}},{key:"mouseup",value:function(n){if(null!==this.begPos){var e=this.editor.render;this.endPos=e.page2obj(n),this.begPos=null,this.endPos=null,e.update(!1)}}},{key:"mouseover",value:function(){this.editor.event.cursor.dispatch({status:"mouseover"})}},{key:"mouseLeaveClientArea",value:function(){this.begPos=null,this.endPos=null,this.editor.event.cursor.dispatch({status:"leave"})}},{key:"cancel",value:function(){this.editor.event.cursor.dispatch({status:"disable"})}}]),n}();function fA(n,e){var t=Object.keys(n);if(Object.getOwnPropertySymbols){var r=Object.getOwnPropertySymbols(n);e&&(r=r.filter((function(e){return Object.getOwnPropertyDescriptor(n,e).enumerable}))),t.push.apply(t,r)}return t}function mA(n){for(var e=1;e<arguments.length;e++){var t=null!=arguments[e]?arguments[e]:{};e%2?fA(Object(t),!0).forEach((function(e){(0,r.A)(n,e,t[e])})):Object.getOwnPropertyDescriptors?Object.defineProperties(n,Object.getOwnPropertyDescriptors(t)):fA(Object(t)).forEach((function(e){Object.defineProperty(n,e,Object.getOwnPropertyDescriptor(t,e))}))}return n}var vA=!1,gA=(0,S.debounce)((function(n,e,t){var r=arguments.length>3&&void 0!==arguments[3]&&arguments[3],o=(0,u.vR$)(n,e);n.hover((0,u.nKs)(o),r?t:void 0),t.setMergeItems(o),(0,u.i_A)()}),50),bA=function(){function n(e,t){var r;(0,c.A)(this,n),this.editor=e,this.editor.selection(null),this.struct=t,this.isSingleContractedGroup=t.isSingleGroup()&&!(null!==(r=t.functionalGroups.get(0))&&void 0!==r&&r.isExpanded);var o=this.editor.render,i=o.clientArea,a=i.clientHeight,l=i.clientWidth,s=this.editor.lastEvent?o.page2obj(this.editor.lastEvent):o.page2obj({pageX:l/2,pageY:a/2}),d=(0,u.qmz)(o.ctab,this.struct,s),p=(0,h.A)(d,2),f=p[0],m=p[1];this.action=f,this.editor.update(this.action,!0),f.mergeWith((0,u.GzZ)(this.restruct)),this.editor.update(this.action,!0),gA(this.editor,m,this,!0)}return(0,s.A)(n,[{key:"setMergeItems",value:function(n){this.mergeItems=n}},{key:"restruct",get:function(){return this.editor.render.ctab}},{key:"mousedown",value:function(n){var e;if(this.isSingleContractedGroup&&!u.jH.isSaltOrSolvent(null===(e=this.struct.sgroups.get(0))\|\|void 0===e?void 0:e.data.name)){var t;this.action&&(null===(t=this.action)\|\|void 0===t\|\|t.perform(this.restruct));var r=this.editor.findItem(n,["functionalGroups"]),o=this.editor.struct().sgroups.get(null==r?void 0:r.id);if(r&&!u.jH.isSaltOrSolvent(null==o?void 0:o.data.name))this.action=null,this.dragCtx={xy0:this.editor.render.page2obj(n),item:r};else{var i=(0,u.qmz)(this.restruct,this.struct,this.editor.render.page2obj(n)),a=(0,h.A)(i,1)[0];this.action=a}}}},{key:"mousemove",value:function(n){if(this.mergeItems=null,this.editor.hover(null),!vA){var e;if(vA=!0,this.action&&(null===(e=this.action)\|\|void 0===e\|\|e.perform(this.restruct)),this.dragCtx){var t=null,r=this.editor.render.page2obj(n),o=this.editor.struct().sgroups.get(this.dragCtx.item.id),i=null==o?void 0:o.getAttachmentAtomId();if(void 0!==i){var a=this.editor.struct().atoms.get(i);t=null==a?void 0:a.pp}var l=u.DOc.calcAngle(t,r);n.ctrlKey\|\|(l=u.DOc.fracAngle(l,null));var c=u.DOc.degrees(l);if(this.dragCtx.hasOwnProperty("angle")&&this.dragCtx.angle===c)return void requestAnimationFrame((function(){vA=!1}));this.dragCtx.action&&this.dragCtx.action.perform(this.restruct),this.dragCtx.angle=c;var s=(0,u.dfg)(this.restruct,function(n){var e={},t=n.sgroups.get(0),r=new u.ZY9;n.atoms.forEach((function(n){r.add_(n.pp)})),e.aid=(null==t?void 0:t.getAttachmentAtomId())\|\|0,e.molecule=n,e.xy0=r.scaled(1/(n.atoms.size\|\|1));var o=n.atoms.get(e.aid);return o&&(e.angle0=u.DOc.calcAngle(o.pp,e.xy0)),e}(this.struct),i,l,!0),d=(0,h.A)(s,1)[0];this.dragCtx.action=d,this.editor.update(this.dragCtx.action,!0)}else{var p=(0,u.qmz)(this.restruct,this.struct,this.editor.render.page2obj(n)),f=(0,h.A)(p,2),m=f[0],v=f[1];this.action=m,this.editor.update(this.action,!0);var g=pw(v,this.editor.struct());gA(this.editor,g,this)}requestAnimationFrame((function(){vA=!1}))}}},{key:"mouseup",value:function(){var n=this.mergeItems&&mA(mA({},this.mergeItems.atoms&&{atoms:Array.from(this.mergeItems.atoms.values())}),this.mergeItems.bonds&&{bonds:Array.from(this.mergeItems.bonds.values())}),e=WO(this.editor.struct(),n);if(e.length)this.editor.event.removeFG.dispatch({fgIds:e});else if(this.dragCtx){var t=this.dragCtx;delete this.dragCtx,t.action=t.action?(0,u.w8P)(this.restruct,t.mergeItems).mergeWith(t.action):(0,u.w8P)(this.restruct,t.mergeItems),this.editor.hover(null),this.editor.update(t.action),this.editor.event.message.dispatch({info:!1})}else{var r=this.action;delete this.action,this.isSingleContractedGroup&&this.mergeItems\|\|Ew(this.editor,this.mergeItems,r)}}},{key:"cancel",value:function(){var n=this.editor.render;this.editor.hover(null),this.action&&(this.action.perform(n.ctab),delete this.action,n.update())}},{key:"mouseleave",value:function(){this.cancel()}},{key:"mouseLeaveClientArea",value:function(){this.cancel()}}]),n}();function yA(n,e){(null==e\|\|e>n.length)&&(e=n.length);for(var t=0,r=new Array(e);t<e;t++)r[t]=n[t];return r}var CA=function(){function n(e){(0,c.A)(this,n),e.selection(null),this.editor=e}return(0,s.A)(n,[{key:"mousemove",value:function(n){var e=this.editor.render.ctab.molecule,t=this.editor.findItem(n,["atoms"]);if(t){var r=e.atoms.get(t.id);null===(null==r?void 0:r.attachmentPoints)&&this.editor.hover(t,null,n)}else this.editor.hover(null)}},{key:"click",value:function(n){var e=this.editor.render.ctab.molecule,t=e.functionalGroups,r=this.editor.render,o=this.editor.findItem(n,["atoms"]),i=[],a=[];if(o&&t&&"atoms"===o.map){var l=u.Rtt.atomsInFunctionalGroup(t,o.id);if(u.szz.isSuperatomLeavingGroupAtom(e,o.id))return;null!==l&&i.push(l)}if(i.length>0){var c,s=function(n,e){var t="undefined"!=typeof Symbol&&n[Symbol.iterator]\|\|n["@@iterator"];if(!t){if(Array.isArray(n)\|\|(t=function(n,e){if(n){if("string"==typeof n)return yA(n,e);var t=Object.prototype.toString.call(n).slice(8,-1);return"Object"===t&&n.constructor&&(t=n.constructor.name),"Map"===t\|\|"Set"===t?Array.from(n):"Arguments"===t\|\|/^(?:Ui\|I)nt(?:8\|16\|32)(?:Clamped)?Array$/.test(t)?yA(n,e):void 0}}(n))\|\|e&&n&&"number"==typeof n.length){t&&(n=t);var r=0,o=function(){};return{s:o,n:function(){return r>=n.length?{done:!0}:{done:!1,value:n[r++]}},e:function(n){throw n},f:o}}throw new TypeError("Invalid attempt to iterate non-iterable instance.\nIn order to be iterable, non-array objects must have a [Symbol.iterator]() method.")}var i,a=!0,l=!1;return{s:function(){t=t.call(n)},n:function(){var n=t.next();return a=n.done,n},e:function(n){l=!0,i=n},f:function(){try{a\|\|null==t.return\|\|t.return()}finally{if(l)throw i}}}}(i);try{for(s.s();!(c=s.n()).done;){var d=c.value,p=u.Rtt.findFunctionalGroupByAtom(t,d);null===p\|\|a.includes(p)\|\|a.push(p)}}catch(n){s.e(n)}finally{s.f()}if(a.length>0)return void this.editor.event.removeFG.dispatch({fgIds:a})}if(!o)return this.editor.hover(null),OA(this.editor,null,r.page2obj(n)),!0;if("atoms"===o.map){var h=this.editor.render.ctab.molecule.atoms.get(o.id);if(this.editor.hover(this.editor.findItem(n,["atoms"]),null,n),null!==(null==h?void 0:h.attachmentPoints))return;return OA(this.editor,o.id,null),!0}return!0}}]),n}();function OA(n,e,t){var r=n.render.ctab.molecule,o=e\|\|0===e?r.atoms.get(e):null,i=o?o.rglabel:0,a=o?o.label:"R#",l=n.event.elementEdit.dispatch({label:"R#",rglabel:i,fragId:o?o.fragment:null});Promise.resolve(l).then((function(r){r=Object.assign({},u.szz.attrlist,r),!e&&0!==e&&r.rglabel?n.update((0,u.GCv)(n.render.ctab,t,r)):i!==r.rglabel&&(r.aam=o.aam,r.attachmentPoints=o.attachmentPoints,r.rglabel\|\|"R#"===a\|\|(r.label=a),n.update((0,u.jQc)(n.render.ctab,e,r,!1)))})).catch((function(n){u.$yr.error("rgroupatom.ts:propsDialog",n)}))}function wA(n,e){var t="undefined"!=typeof Symbol&&n[Symbol.iterator]\|\|n["@@iterator"];if(!t){if(Array.isArray(n)\|\|(t=function(n,e){if(n){if("string"==typeof n)return SA(n,e);var t=Object.prototype.toString.call(n).slice(8,-1);return"Object"===t&&n.constructor&&(t=n.constructor.name),"Map"===t\|\|"Set"===t?Array.from(n):"Arguments"===t\|\|/^(?:Ui\|I)nt(?:8\|16\|32)(?:Clamped)?Array$/.test(t)?SA(n,e):void 0}}(n))\|\|e&&n&&"number"==typeof n.length){t&&(n=t);var r=0,o=function(){};return{s:o,n:function(){return r>=n.length?{done:!0}:{done:!1,value:n[r++]}},e:function(n){throw n},f:o}}throw new TypeError("Invalid attempt to iterate non-iterable instance.\nIn order to be iterable, non-array objects must have a [Symbol.iterator]() method.")}var i,a=!0,l=!1;return{s:function(){t=t.call(n)},n:function(){var n=t.next();return a=n.done,n},e:function(n){l=!0,i=n},f:function(){try{a\|\|null==t.return\|\|t.return()}finally{if(l)throw i}}}}function SA(n,e){(null==e\|\|e>n.length)&&(e=n.length);for(var t=0,r=new Array(e);t<e;t++)r[t]=n[t];return r}var AA=function(){function n(e){(0,c.A)(this,n),e.selection(null),this.editor=e}return(0,s.A)(n,[{key:"mousemove",value:function(n){this.editor.hover(this.editor.findItem(n,["frags","rgroups"]),null,n)}},{key:"click",value:function(n){var e=this.editor.render.ctab,t=e.molecule,r=t.functionalGroups,o=this.editor,i=o.findItem(n,["frags","rgroups"]),a=o.findItem(n,["atoms","bonds"]),l=[],c=[],s=[];if(a&&r&&"atoms"===a.map){var d=u.Rtt.atomsInFunctionalGroup(r,a.id);null!==d&&l.push(d)}if(a&&r&&"bonds"===a.map){var p=u.Rtt.bondsInFunctionalGroup(t,r,a.id);null!==p&&c.push(p)}if(l.length>0){var h,f=wA(l);try{for(f.s();!(h=f.n()).done;){var m=h.value,v=u.Rtt.findFunctionalGroupByAtom(r,m);null===v\|\|s.includes(v)\|\|s.push(v)}}catch(n){f.e(n)}finally{f.f()}if(s.length>0)return void this.editor.event.removeFG.dispatch({fgIds:s})}else if(c.length>0){var g,b=wA(c);try{for(b.s();!(g=b.n()).done;){var y=g.value,C=u.Rtt.findFunctionalGroupByBond(t,r,y);null===C\|\|s.includes(C)\|\|s.push(C)}}catch(n){b.e(n)}finally{b.f()}return void this.editor.event.removeFG.dispatch({fgIds:s})}if(!i)return!0;this.editor.hover(null);var O="rgroups"===i.map?i.id:u.gnl.findRGroupByFragment(t.rgroups,i.id),w=Object.assign({label:O},"frags"===i.map?{fragId:i.id}:t.rgroups.get(i.id)),S=o.event.rgroupEdit.dispatch(w);return Promise.resolve(S).then((function(n){var t;if("rgroups"!==i.map){var r=u.gnl.findRGroupByFragment(e.molecule.rgroups,i.id);t=(0,u.qEu)(e,n.label,i.id).mergeWith((0,u.AnZ)(e,n.label,r))}else t=(0,u.Q7z)(e,i.id,n);o.update(t)})).catch((function(n){u.$yr.error("rgroupfragment.ts::RGroupFragmentTool::click",n)})),!0}},{key:"cancel",value:function(){this.editor.hover(null)}}]),n}();function jA(n,e){var t=Object.keys(n);if(Object.getOwnPropertySymbols){var r=Object.getOwnPropertySymbols(n);e&&(r=r.filter((function(e){return Object.getOwnPropertyDescriptor(n,e).enumerable}))),t.push.apply(t,r)}return t}function xA(n){for(var e=1;e<arguments.length;e++){var t=null!=arguments[e]?arguments[e]:{};e%2?jA(Object(t),!0).forEach((function(e){(0,r.A)(n,e,t[e])})):Object.getOwnPropertyDescriptors?Object.defineProperties(n,Object.getOwnPropertyDescriptors(t)):jA(Object(t)).forEach((function(e){Object.defineProperty(n,e,Object.getOwnPropertyDescriptor(t,e))}))}return n}var MA=function(){function n(e,t){(0,c.A)(this,n),(0,r.A)(this,"dragCtx",null),this.editor=e,this.mode=t}return(0,s.A)(n,[{key:"render",get:function(){return this.editor.render}},{key:"reStruct",get:function(){return this.render.ctab}},{key:"mousedown",value:function(n){this.dragCtx={p0:u.IaQ.pageToModel(n,this.render),action:null,itemId:null}}},{key:"mousemove",value:function(n){if(this.dragCtx){var e=u.IaQ.pageToModel(n,this.render),t=e.sub(this.dragCtx.p0);if(this.dragCtx.action)this.dragCtx.action.perform(this.reStruct);else{var r=(0,u.gcH)(this.reStruct,[this.dragCtx.p0,this.dragCtx.p0],this.mode);this.dragCtx=xA(xA({},this.dragCtx),{},{itemId:r.operations[0].data.id,action:r}),this.editor.update(this.dragCtx.action,!0)}this.updateResizingState(this.dragCtx.itemId,!0);var o=!n.ctrlKey;this.dragCtx.action=(0,u.XXz)(this.reStruct,this.dragCtx.itemId,t,e,null,o),this.editor.update(this.dragCtx.action,!0)}}},{key:"mouseup",value:function(n){this.dragCtx&&(this.dragCtx.action?(this.dragCtx=this.addNewArrowWithDragging(this.dragCtx),this.editor.update(this.dragCtx.action)):this.addNewArrowWithClicking(n),this.dragCtx=null)}},{key:"getArrowWithMinimalLengthEnd",value:function(e,t){return t?u.ZY9.dist(e,t)<n.MIN_LENGTH?new u.ZY9(u.ZY9.findSecondPoint(e,n.DEFAULT_LENGTH,u.ZY9.oxAngleForVector(e,t))):t:new u.ZY9(e.x+n.DEFAULT_LENGTH,e.y)}},{key:"addNewArrowWithDragging",value:function(n){var e=this.reStruct.molecule.rxnArrows.get(n.itemId);lb(null!=e);var t=(0,h.A)(e.pos,2),r=t[0],o=t[1];return o=this.getArrowWithMinimalLengthEnd(r,o),this.editor.update((0,u._c2)(this.reStruct,n.itemId),!0),xA(xA({},n),{},{action:(0,u.gcH)(this.reStruct,[r,o],this.mode)})}},{key:"addNewArrowWithClicking",value:function(n){var e=this.editor.findItem(n,["rxnArrows"]),t=this.render.page2obj(n);if(!e){var r=[t,this.getArrowWithMinimalLengthEnd(t,null)];this.editor.update((0,u.gcH)(this.reStruct,r,this.mode))}}},{key:"updateResizingState",value:function(n,e){var t=this.reStruct.rxnArrows.get(n);lb(null!=t),t.isResizing=e}}]),n}();(0,r.A)(MA,"MIN_LENGTH",.5),(0,r.A)(MA,"DEFAULT_LENGTH",1);var EA=function(){function n(e){(0,c.A)(this,n),this.editor=e}return(0,s.A)(n,[{key:"render",get:function(){return this.editor.render}},{key:"reStruct",get:function(){return this.render.ctab}},{key:"mousedown",value:function(){}},{key:"mousemove",value:function(){}},{key:"mouseup",value:function(e){var t=u.IaQ.pageToModel(e,this.render),r=new u.ZY9(t.x,t.y-n.MIN_HEIGHT),o=this.getArrowWithMinimalSizeEnd(r);this.editor.update((0,u.M5K)(this.reStruct,r,o))}},{key:"getArrowWithMinimalSizeEnd",value:function(e){return new u.ZY9(e.x+n.MIN_WIDTH,e.y+n.MIN_HEIGHT)}}]),n}();function DA(){try{var n=!Boolean.prototype.valueOf.call(Reflect.construct(Boolean,[],(function(){})))}catch(n){}return(DA=function(){return!!n})()}(0,r.A)(EA,"MIN_HEIGHT",2.5),(0,r.A)(EA,"MIN_WIDTH",1.2);var PA=function(n){function e(n,t){var o,i,a,l;return(0,c.A)(this,e),i=this,a=e,l=[n],a=(0,m.A)(a),o=(0,f.A)(i,DA()?Reflect.construct(a,l\|\|[],(0,m.A)(i).constructor):a.apply(i,l)),(0,r.A)((0,nn.A)(o),"dragContext",null),o.multitailMoveTool=new _w(o.editor),o.reactionMoveTool=new Vw(o.editor),o.editor.selection(null),o.addTool=t===u.R4O?new EA(o.editor):new MA(o.editor,t),o}return(0,v.A)(e,n),(0,s.A)(e,[{key:"mousedown",value:function(n){var e=this.editor.findItem(n,["rxnArrows",u.a7V]);e?(this.dragContext=e.map===u.a7V?this.multitailMoveTool.mousedown(n,e):this.reactionMoveTool.mousedown(n,e),this.editor.hover(null),this.editor.selection((0,r.A)({},e.map,[e.id]))):(this.dragContext="add",this.addTool.mousedown(n),this.editor.selection(null))}},{key:"mousemove",value:function(n){if(!this.dragContext){var t=this.editor.findItem(n,["rxnArrows",u.a7V]);return this.editor.hover(t,null,n),void kw(t,this.render.paper.canvas,Iw(this.render,t))}if("add"===this.dragContext)return this.addTool.mousemove(n);if(this.dragContext.action&&this.dragContext.action.perform(this.reStruct),e.isDragContextMultitail(this.dragContext))this.dragContext.action=this.multitailMoveTool.mousemove(n,this.dragContext);else{var r=this.dragContext;r.action=this.reactionMoveTool.mousemove(n,r)}this.dragContext.action&&this.editor.update(this.dragContext.action,!0)}},{key:"mouseup",value:function(n){try{if(!this.dragContext)return;if("add"===this.dragContext)return this.addTool.mouseup(n);if(e.isDragContextMultitail(this.dragContext))this.dragContext.action=this.multitailMoveTool.mouseup(n,this.dragContext);else{var t=this.dragContext;t.action=this.reactionMoveTool.mouseup(n,t)}var r=this.dragContext.action;r&&(this.editor.update(!0),this.editor.update(r))}finally{this.dragContext=null}}}],[{key:"isDragContextMultitail",value:function(n){return n.closestItem.map===u.a7V}},{key:"isDragContextReaction",value:function(n){return"rxnArrows"===n.closestItem.map}}]),e}($w),NA=function(){function n(e){(0,c.A)(this,n),this.editor=e,this.editor.selection(null)}return(0,s.A)(n,[{key:"mousedown",value:function(n){var e=this.editor.render,t=this.editor.findItem(n,["atoms"]);"atoms"===(null==t?void 0:t.map)&&(this.editor.hover(null),this.dragCtx={item:t,xy0:e.page2obj(n)})}},{key:"mousemove",value:function(n){var e=this.editor,t=e.render;if("dragCtx"in this){var r,o,i,a=this.editor.findItem(n,["atoms"],this.dragCtx.item),l=t.ctab.molecule.atoms;"atoms"===(null==a?void 0:a.map)?(e.hover(a),this.updateLine(null===(r=l.get(this.dragCtx.item.id))\|\|void 0===r?void 0:r.pp,null===(o=l.get(a.id))\|\|void 0===o?void 0:o.pp)):(e.hover(null),this.updateLine(null===(i=l.get(this.dragCtx.item.id))\|\|void 0===i?void 0:i.pp,t.page2obj(n)))}else e.hover(e.findItem(n,["atoms"]),null,n)}},{key:"updateLine",value:function(n,e){if(this.line&&(this.line.remove(),this.line=null),n&&e){var t=this.editor.render;this.line=t.selectionLine(u.FE9.modelToCanvas(n,t.options).add(t.options.offset),u.FE9.modelToCanvas(e,t.options).add(t.options.offset))}}},{key:"mouseup",value:function(n){var e=this;if("dragCtx"in this){var t=this.editor.render,r=this.editor.findItem(n,["atoms"]);if("atoms"===(null==r?void 0:r.map)){var o=new u.rcl,i=t.ctab.molecule.atoms,a=i.get(this.dragCtx.item.id),l=i.get(r.id),c=null==a?void 0:a.aam,s=null==l?void 0:l.aam;if(!c\|\|c!==s){if((c&&c!==s\|\|!c&&s)&&i.forEach((function(n,r){r!==e.dragCtx.item.id&&(c&&n.aam===c\|\|s&&n.aam===s)&&o.mergeWith((0,u.jQc)(t.ctab,r,{aam:0},null))})),c)o.mergeWith((0,u.jQc)(t.ctab,r.id,{aam:c},null));else{var d=0;i.forEach((function(n){d=Math.max(d,n.aam\|\|0)})),o.mergeWith((0,u.jQc)(t.ctab,this.dragCtx.item.id,{aam:d+1},null)),o.mergeWith((0,u.jQc)(t.ctab,r.id,{aam:d+1},null))}this.editor.update(o)}}this.updateLine(null,null),delete this.dragCtx}this.editor.hover(this.editor.findItem(n,["atoms"]),null,n)}}]),n}(),kA=function(){function n(e){(0,c.A)(this,n),this.editor=e,this.editor.selection(null)}return(0,s.A)(n,[{key:"mousedown",value:function(n){var e=this.editor.render,t=this.editor.findItem(n,["rxnPluses"]);t&&"rxnPluses"===t.map&&(this.editor.hover(null),this.editor.selection({rxnPluses:[t.id]}),this.dragCtx={xy0:e.page2obj(n)})}},{key:"mousemove",value:function(n){var e=this.editor,t=e.render;if("dragCtx"in this)this.dragCtx.action&&this.dragCtx.action.perform(t.ctab),this.dragCtx.action=(0,u.U7V)(t.ctab,this.editor.selection()\|\|{},t.page2obj(n).sub(this.dragCtx.xy0)),e.update(this.dragCtx.action,!0);else{var r=e.findItem(n,["rxnPluses"]);e.hover(r,null,n),kw(r,e.render.paper.canvas,e.render.options.movingStyle.cursor)}}},{key:"mouseup",value:function(){return!this.dragCtx\|\|(this.dragCtx.action&&this.editor.update(this.dragCtx.action),delete this.dragCtx,!0)}},{key:"click",value:function(n){var e=this.editor.render;this.editor.findItem(n,["rxnPluses"])\|\|this.editor.update((0,u.nfW)(e.ctab,e.page2obj(n)))}}]),n}(),IA=function(){function n(e){(0,c.A)(this,n),this.editor=e,this.editor.selection(null)}return(0,s.A)(n,[{key:"mousemove",value:function(n){var e,t=this.editor.findItem(n,["atoms"]);t&&"atoms"===t.map?this.editor.hover(null!==(e=this.editor.render.ctab.molecule.atoms.get(t.id))&&void 0!==e&&e.aam?t:null,null,n):this.editor.hover(null)}},{key:"mouseup",value:function(n){var e,t=this,r=this.editor.findItem(n,["atoms"]),o=this.editor.render.ctab.molecule.atoms;if(r&&"atoms"===r.map&&null!==(e=o.get(r.id))&&void 0!==e&&e.aam){var i,a=new u.rcl,l=null===(i=o.get(r.id))\|\|void 0===i?void 0:i.aam;o.forEach((function(n,e){n.aam===l&&a.mergeWith((0,u.jQc)(t.editor.render.ctab,e,{aam:0},null))})),this.editor.update(a)}this.editor.hover(this.editor.findItem(n,["atoms"]),null,n)}}]),n}();function $A(n){var e=n%(2Math.PI);return e>Math.PI?e-2Math.PI:e<=-Math.PI?e+2Math.PI:e}function TA(n,e){var t=Object.keys(n);if(Object.getOwnPropertySymbols){var r=Object.getOwnPropertySymbols(n);e&&(r=r.filter((function(e){return Object.getOwnPropertyDescriptor(n,e).enumerable}))),t.push.apply(t,r)}return t}var _A=[Math.PI/2,-Math.PI/2,2Math.PI/3,-2Math.PI/3,Math.PI],BA=Math.PI/18,LA=Math.PI/9,VA=function(){function n(e,t){var o=this;if((0,c.A)(this,n),(0,r.A)(this,"isNotActiveTool",!0),(0,r.A)(this,"snapInfo",null),(0,r.A)(this,"mousemove",(0,S.throttle)((function(n){if(!o.dragCtx)return o.editor.hover(null,null,n),!0;var e=o.dragCtx,t=o.editor.render.page2obj(n),r=u.DOc.calcAngle(e.xy0,t)-e.angle1,i=r;if(o.reStruct.clearSnappingBonds(),o.snapInfo&&(o.snapInfo.snapAngleDrawingProps=null),!n.ctrlKey){var a=o.snap(r),l=(0,h.A)(a,2),c=l[0],s=l[1];i=c?s:u.DOc.fracAngle(r,null)}var d=u.DOc.degrees(i);if("angle"in e&&e.angle===d)return!0;"action"in e&&e.action.perform(o.reStruct),e.angle=d,e.action=(0,u.uVT)(o.reStruct,o.selection,e.xy0,i),o.editor.event.message.dispatch({info:d+"º"});var p=o.editor.explicitSelected();return e.mergeItems=(0,u.vR$)(o.editor,p),o.editor.hover((0,u.nKs)(e.mergeItems),null,n),o.editor.update(e.action,!0),!0}),40)),this.editor=e,t){var i=this.getCenter(),a=this.reStruct.getVBoxObj().centre(),l=(0,u.CHV)(this.reStruct,this.selection,t,i\|\|a);e.update(l),e.rotateController.rerender()}}return(0,s.A)(n,[{key:"reStruct",get:function(){return this.editor.render.ctab}},{key:"struct",get:function(){return this.reStruct.molecule}},{key:"selection",get:function(){return this.editor.selection()}},{key:"snapAngleDrawingProps",get:function(){var n;return null!==(n=this.snapInfo)&&void 0!==n&&n.snapAngleDrawingProps?function(n){for(var e=1;e<arguments.length;e++){var t=null!=arguments[e]?arguments[e]:{};e%2?TA(Object(t),!0).forEach((function(e){(0,r.A)(n,e,t[e])})):Object.getOwnPropertyDescriptors?Object.defineProperties(n,Object.getOwnPropertyDescriptors(t)):TA(Object(t)).forEach((function(e){Object.defineProperty(n,e,Object.getOwnPropertyDescriptor(t,e))}))}return n}({snapMode:this.snapInfo.snapMode},this.snapInfo.snapAngleDrawingProps):null}},{key:"mousedownHandle",value:function(n,e){this.dragCtx={xy0:e,angle1:u.DOc.calcAngle(e,n)},this.initSnapInfo()}},{key:"getCenter",value:function(){var n=this;if(this.selection){var e,t=this.struct.getSelectedVisibleAtoms(this.selection),r=this.struct.bonds.filter((function(e,t){return lb(null!=n.selection),(0,u.TTf)(t,n.selection)}));if(r.size>1){var o=[];r.forEach((function(n){o.push([n.begin,n.end])}));var i,a=S.intersection.apply(void 0,o);1===a.length&&t.includes(a[0])&&(this.centerAtomId=a[0],e=null===(i=this.struct.atoms.get(this.centerAtomId))\|\|void 0===i?void 0:i.pp)}else if(1===r.size){var l,c=r.keys().next().value,s=r.get(c);this.centerAtomId=[s.begin,s.end].find((function(e){var r;return null!==(r=n.selection)&&void 0!==r&&null!==(r=r.bonds)&&void 0!==r&&r.includes(c)?!t.includes(e):t.includes(e)})),e=null===(l=this.struct.atoms.get(this.centerAtomId))\|\|void 0===l?void 0:l.pp}var d=this.selection,p=d.texts,h=d.rxnArrows,f=d.rxnPluses;return!e&&(t.length\|\|null!=p&&p.length\|\|null!=h&&h.length\|\|null!=f&&f.length)&&(e=this.reStruct.getSelectionBoxCenter({atoms:t,texts:p,rxnArrows:h,rxnPluses:f})),e}}},{key:"mouseup",value:function(){if(!this.dragCtx)return!0;this.reStruct.clearSnappingBonds(),this.editor.update(!0);var n=this.dragCtx,e=n.action?(0,u.w8P)(this.reStruct,n.mergeItems).mergeWith(n.action):(0,u.w8P)(this.reStruct,n.mergeItems);return delete this.dragCtx,this.editor.update(e),n.mergeItems&&this.editor.selection(null),this.editor.event.message.dispatch({info:!1}),!0}},{key:"cancel",value:function(){this.mouseup()}},{key:"mouseleave",value:function(){this.mouseup()}},{key:"initSnapInfo",value:function(){if(void 0!==this.centerAtomId){var n=this.struct.atoms.get(this.centerAtomId);lb(null!=n);var e=this.partitionNeighborsBySelection(this.selection,n),t=e.rotatableHalfBondIds,r=e.rotatableHalfBondAngles,o=e.fixedHalfBondIds,i=e.fixedHalfBondAngles;if(t.length>1)this.snapInfo=null;else{var a=t[0],l=r[0],c=this.calculateAbsoluteSnapAngles(o,i,a),s=c.absoluteSnapAngles,u=c.snapAngleToHalfBonds,d=c.snapMode;this.snapInfo={snapMode:d,rotatableHalfBondAngle:l,absoluteSnapAngles:s,snapAngleToHalfBonds:u,snapAngleDrawingProps:null}}}else this.snapInfo=null}},{key:"calculateAbsoluteSnapAngles",value:function(n,e,t){var r="one-bond",o=[],i=new Map;if(1===n.length){var a=n[0],l=e[0],c=this.calculateAbsoluteAnglesByFixedBond(a,l,t),s=(0,h.A)(c,2);o=s[0],i=s[1]}else if(n.length>1){r="multiple-bonds";var u=this.calculateAbsoluteAnglesByBisector(n,e,t),d=(0,h.A)(u,2);o=d[0],i=d[1]}return{absoluteSnapAngles:o,snapAngleToHalfBonds:i,snapMode:r}}},{key:"calculateAbsoluteAnglesByFixedBond",value:function(n,e,t){var r=[],o=new Map;return _A.forEach((function(i){var a=$A(e+i);r.push(a),o.set(a,[t,n])})),[r,o]}},{key:"calculateAbsoluteAnglesByBisector",value:function(n,e,t){for(var r=[],o=new Map,i=n.length,a=0;a<i;a++)for(var l=n[a],c=e[a],s=a+1;s<i;s++){var u=n[s],d=e[s],p=d-c,h=$A(d-p/2),f=p>Math.PI?h:$A(h+Math.PI);r.push(f),o.set(f,[t,l,u])}return[r,o]}},{key:"partitionNeighborsBySelection",value:function(n,e){var t=this,r=[],o=[],i=[],a=[];return e.neighbors.forEach((function(e){var l,c=t.struct.halfBonds.get(e);lb(null!=c);var s=c.end;null!=n&&null!==(l=n.atoms)&&void 0!==l&&l.includes(s)?u.Rtt.isHalfBondInContractedFunctionalGroup(c,t.struct)\|\|(r.push(e),o.push(c.ang)):(i.push(e),a.push(c.ang))})),{rotatableHalfBondIds:r,rotatableHalfBondAngles:o,fixedHalfBondIds:i,fixedHalfBondAngles:a}}},{key:"snap",value:function(n){var e=this,t=!1,r=0;if(!this.snapInfo)return[t,r];var o=$A(this.snapInfo.rotatableHalfBondAngle+n);return this.snapInfo.absoluteSnapAngles.some((function(n,i){return Math.abs(o-n)<=BA?(t=!0,lb(null!=e.snapInfo),r=n-e.snapInfo.rotatableHalfBondAngle,e.saveSnappingBonds(n),e.snapInfo.snapAngleDrawingProps={isSnapping:t,absoluteAngle:n,relativeAngle:_A[i]},!0):Math.abs(o-n)<LA&&(lb(null!=e.snapInfo),e.snapInfo.snapAngleDrawingProps={isSnapping:t,absoluteAngle:n,relativeAngle:_A[i]},!0)})),[t,r]}},{key:"saveSnappingBonds",value:function(n){var e,t=this,r=null===(e=this.snapInfo)\|\|void 0===e?void 0:e.snapAngleToHalfBonds.get(n),o=null==r?void 0:r.map((function(n){var e=t.struct.getBondIdByHalfBond(n);return lb(null!=e),e}));null==o\|\|o.forEach((function(n){t.reStruct.addSnappingBonds(n)}))}}]),n}(),RA=function(){function n(e,t){(0,c.A)(this,n),this.mode=t,this.editor=e,this.editor.selection(null)}return(0,s.A)(n,[{key:"mousedown",value:function(n){var e=this.editor.render.page2obj(n);this.dragCtx={p0:e};var t=this.editor.findItem(n,["simpleObjects"]);t&&"simpleObjects"===t.map?(this.editor.hover(null),this.editor.selection({simpleObjects:[t.id]}),this.dragCtx.ci=t):(this.dragCtx.isNew=!0,this.editor.selection(null))}},{key:"mousemove",value:function(n){var e=this.editor.render;if(this.dragCtx){var t=e.page2obj(n),r=t.sub(this.dragCtx.p0);if(this.dragCtx.previous=t,this.dragCtx.ci)this.dragCtx.action&&this.dragCtx.action.perform(e.ctab),this.dragCtx.ci.ref?this.dragCtx.action=(0,u.jkc)(e.ctab,this.dragCtx.ci.id,r,t,this.dragCtx.ci.ref,n.shiftKey):this.dragCtx.action=(0,u.U7V)(e.ctab,this.editor.selection()\|\|{},r),this.editor.update(this.dragCtx.action,!0);else{if(this.dragCtx.action)this.dragCtx.action.perform(e.ctab);else{var o=(0,u.eem)(e.ctab,[this.dragCtx.p0,this.dragCtx.p0],this.mode,!1),i=o.operations[0];this.dragCtx.itemId=i.data.id,this.dragCtx.action=o,this.editor.update(this.dragCtx.action,!0)}this.dragCtx.action=(0,u.jkc)(e.ctab,this.dragCtx.itemId,r,t,null,n.shiftKey),this.editor.update(this.dragCtx.action,!0)}}else{var a=this.editor.findItem(n,["simpleObjects"]);this.editor.hover(a,null,n)}}},{key:"mouseup",value:function(n){if(!this.dragCtx)return!0;if(this.dragCtx.action){if(this.dragCtx.isNew){var e=this.editor.render;this.editor.update((0,u.e51)(e.ctab,this.dragCtx.itemId),!0),this.dragCtx.action=(0,u.eem)(e.ctab,[this.dragCtx.p0,this.dragCtx.previous],this.mode,n.shiftKey)}this.editor.update(this.dragCtx.action)}return delete this.dragCtx,!0}}]),n}(),zA=function(){function n(e){(0,c.A)(this,n),this.editor=e,this.editor.selection(null)}return(0,s.A)(n,[{key:"mousedown",value:function(n){var e=this.editor.render,t=this.editor.findItem(n,["texts"]);this.editor.selection(null),t&&"texts"===t.map&&(this.editor.hover(null),this.editor.selection({texts:[t.id]}),this.dragCtx={xy0:e.page2obj(n),action:new u.rcl})}},{key:"mousemove",value:function(n){var e=this.editor.render;if(this.dragCtx)this.dragCtx.action&&this.dragCtx.action.perform(e.ctab),this.dragCtx.action=(0,u.U7V)(e.ctab,this.editor.selection()\|\|{},e.page2obj(n).sub(this.dragCtx.xy0)),this.editor.update(this.dragCtx.action,!0);else{var t=this.editor.findItem(n,["texts"]);this.editor.hover(this.editor.findItem(n,["texts"]),null,n),kw(t,this.editor.render.paper.canvas,this.editor.render.options.movingStyle.cursor)}}},{key:"mouseup",value:function(){return this.dragCtx&&(this.editor.update(this.dragCtx.action),delete this.dragCtx),!0}},{key:"click",value:function(n){var e=this.editor.render,t=this.editor.findItem(n,["texts"]);return this.editor.hover(null),t\|\|FA(this.editor,null,e.page2obj(n),[]),!0}},{key:"dblclick",value:function(n){var e=this.editor.findItem(n,["texts"]);return this.editor.hover(null),"texts"===e.map&&FA(this.editor,e.id,e.position,e.pos),!0}}]),n}();function FA(n,e,t,r){var o=n.render.ctab.molecule,i=e\|\|0===e?o.texts.get(e):null,a=i?i.content:"";n.event.elementEdit.dispatch({content:a,id:e,position:t,pos:r,type:"text"}).then((function(o){var i=o.content;!e&&0!==e&&i?n.update((0,u.Xc$)(n.render.ctab,i,t,r)):i?i!==a&&n.update((0,u._6U)(n.render.ctab,e,i)):n.update((0,u.iaA)(n.render.ctab,e))})).catch((function(n){u.$yr.error("text.ts::propsDialog",n)}))}var GA="tool/image.ts",HA=["png","svg+xml"],KA=HA.map((function(n){return n.replace("+","\\+")})).join("\|"),UA=new RegExp("^image/(".concat(KA,")$")),YA=function(){function n(e){(0,c.A)(this,n),(0,r.A)(this,"dragCtx",null),this.editor=e,this.element=this.getElement()}return(0,s.A)(n,[{key:"mousedown",value:function(n){var e=this.editor.render,t=this.editor.findItem(n,[u.u11]);this.editor.selection(null),t&&(this.editor.hover(null),this.editor.selection((0,r.A)({},u.u11,[t.id])),this.dragCtx={center:u.IaQ.pageToModel(n,e),action:new u.rcl,closestItem:t})}},{key:"click",value:function(n){var e=this.editor.findItem(n,[u.u11]);if(this.editor.hover(null),!e){var t=u.IaQ.pageToModel(n,this.editor.render);this.element.onchange=this.onFileUpload.bind(this,t),this.element.click()}}},{key:"mousemove",value:function(n){var e=this.editor.render;if(this.dragCtx){this.dragCtx.action.perform(e.ctab);var t=u.IaQ.pageToModel(n,e);this.dragCtx.action=this.dragCtx.closestItem.ref?(0,u.KHU)(e.ctab,this.dragCtx.closestItem.id,t,this.dragCtx.closestItem.ref):(0,u.Dud)(e.ctab,this.dragCtx.closestItem.id,t.sub(this.dragCtx.center)),this.editor.update(this.dragCtx.action,!0)}else{var r=this.editor.findItem(n,[u.u11]),o=this.editor.render;kw(r,o.paper.canvas,Iw(o,r)),this.editor.hover(r,null,n)}}},{key:"mouseup",value:function(){return this.dragCtx&&(this.editor.update(this.dragCtx.action),this.dragCtx=null),!0}},{key:"onFileUpload",value:function(n){var e=this,t=this.editor.errorHandler;if(this.element.onchange=null,this.element.files&&this.element.files[0]){var r=this.element.files[0],o=new Image,i=new FileReader;if(!r.type\|\|!r.type.match(UA)){var a="Unsupported image type";return u.$yr.error("".concat(GA,":onFileUpload"),a),t&&t(a),void this.resetElementValue()}i.addEventListener("load",(function(){o.src=i.result})),o.onload=function(){e.resetElementValue();var r=o.width>=16&&o.height>=16,i=0===o.width&&0===o.height&&o.src.length>=320;if(!r&&!i){var a="Image should be at least 16x16 pixels";return u.$yr.error("".concat(GA,":onLoad"),a),void(t&&t(a))}var l=i?new u.ZY9(16,16):new u.ZY9(o.width/2,o.height/2),c=u.FE9.canvasToModel(l,e.editor.render.options);e.editor.update((0,u.xVZ)(e.editor.render.ctab,o.src,n,c))},o.onerror=function(n){e.resetElementValue();var r="Cannot load image";u.$yr.error("".concat(GA,":onerror"),r,n),t&&t(r)},i.readAsDataURL(this.element.files[0])}}},{key:"createElement",value:function(){var e=document.createElement("input");return e.style.display="none",e.id=n.INPUT_ID,e.type="file",e.accept=HA.map((function(n){return"image/".concat(n)})).join(","),document.body.appendChild(e),e}},{key:"getElement",value:function(){var e=document.getElementById(n.INPUT_ID);return e instanceof HTMLInputElement?e:(null==e\|\|e.remove(),this.createElement())}},{key:"resetElementValue",value:function(){this.getElement().value=""}}]),n}();(0,r.A)(YA,"INPUT_ID","image-upload");var qA=(0,r.A)({hand:hA,rgroupatom:CA,select:Zw,sgroup:Cw,eraser:uA,atom:uw,bond:eA,chain:oA,template:aS,charge:aA,rgroupfragment:AA,apoint:WS,attach:QS,reactionarrow:PA,reactionplus:kA,reactionmap:NA,reactionunmap:IA,paste:bA,rotate:VA,enhancedStereo:lA,simpleobject:RA,text:zA},u.u11,YA),WA=function(){function n(e){(0,c.A)(this,n),this.editor=e}return(0,s.A)(n,[{key:"getAll",value:function(){var n=this.editor.render.ctab.molecule.highlights;return(0,w.A)(n).map((function(n){var e=(0,h.A)(n,2);return{id:e[0],highlight:e[1]}}))}},{key:"create",value:function(){for(var n=this,e=[],t=arguments.length,r=new Array(t),o=0;o<t;o++)r[o]=arguments[o];r.forEach((function(t){var r=t.atoms,o=t.bonds,i=t.rgroupAttachmentPoints,a=t.color;if("string"==typeof a&&(r\|\|o\|\|i)){var l=function(n,e,t,r){Array.isArray(e)\|\|(e=[]),Array.isArray(t)\|\|(t=[]),Array.isArray(r)\|\|(r=[]);var o=n.atoms,i=n.bonds,a=n.rgroupAttachmentPoints;return e.length>0&&(e=e.filter((function(n){return o.has(n)}))),t.length>0&&(t=t.filter((function(n){return i.has(n)}))),r.length>0&&(r=r.filter((function(n){return a.has(n)}))),{validAtoms:e,validBonds:t,validRgroupAttachmentPoints:r}}(n.editor.render.ctab.molecule,r,o,i),c=l.validAtoms,s=l.validBonds,u=l.validRgroupAttachmentPoints;0===c.length&&0===s.length&&0===u.length\|\|e.push({atoms:c,bonds:s,rgroupAttachmentPoints:u,color:a})}}));var i=(0,u.RBE)(this.editor.render.ctab,e);this.editor.update(i)}},{key:"clear",value:function(){var n=(0,u.GCY)(this.editor.render.ctab);this.editor.update(n)}}]),n}(),JA=function(){function n(e){(0,c.A)(this,n),this.editor=e;var t=this.initialize();this.element=t.element,this._fill=t.fill,this._label=t.label,this.isShown=!0,this.shouldBeShownWhenMouseBack=!1,this.updatePosition();var r=this.editor.render.clientArea;this.onMouseMove=this.onMouseMove.bind(this),this.onMouseLeave=this.onMouseLeave.bind(this),document.addEventListener("mousemove",this.onMouseMove),r.addEventListener("mouseover",this.onMouseMove),r.addEventListener("mouseleave",this.onMouseLeave)}return(0,s.A)(n,[{key:"fill",get:function(){return this._fill},set:function(n){this._fill=n,this.element.attr("fill",n)}},{key:"label",get:function(){return this._label},set:function(n){this._label=n,this.element.attr("text",n)}},{key:"isOverLoader",value:function(n){var e=(null==n?void 0:n.relatedTarget)\|\|n.target;return null==e?void 0:e.classList.contains("loading-spinner")}},{key:"onMouseMove",value:function(n){(this.isShown\|\|this.isOverLoader(n)&&this.shouldBeShownWhenMouseBack)&&(this.show(),this.updatePosition())}},{key:"onMouseLeave",value:function(n){!this.isOverLoader(n)&&this.isShown&&(this.shouldBeShownWhenMouseBack=!0,this.hide())}},{key:"updatePosition",value:function(){var n=this.editor.lastCursorPosition,e=n.x,t=n.y,r=new u.ZY9(e,t),o=null===u.IaQ\|\|void 0===u.IaQ?void 0:u.IaQ.viewToCanvas(r,this.editor.render);this.element.attr({x:null==o?void 0:o.x,y:null==o?void 0:o.y})}},{key:"show",value:function(){this.element.show(),this.isShown=!0,this.shouldBeShownWhenMouseBack=!1}},{key:"hide",value:function(n){this.element.hide(),this.isShown=!1,n&&(this.shouldBeShownWhenMouseBack=!1)}},{key:"initialize",value:function(){var n,e=this.editor.render,t=null!==(n=this.fill)&&void 0!==n?n:"#000000",r=e.paper.text(0,0,this.label\|\|""),o=(0,u.k6O)(this.editor.options());return r.attr("fill",t),r.attr("font-size",o.fontszInPx),r.attr("opacity",.7),{element:r,fill:t,label:(null==this?void 0:this.label)\|\|""}}},{key:"create",value:function(){var n=this.initialize();this.element=n.element,this._fill=n.fill,this._label=n.label,this.shouldBeShownWhenMouseBack=!1,this.hide()}}]),n}(),ZA=function(n,e,t){var r=n,o=e.sub(r).rotate(t);return r.add(o)},QA=15,XA=10,nj="#B4B9D6",ej="#365CFF",tj=function(){function n(e){var t=this;(0,c.A)(this,n),(0,r.A)(this,"hoverIn",(function(n){0!==n.buttons\|\|t.drawHandle("hoverIn")})),(0,r.A)(this,"hoverOut",(function(n){0!==n.buttons\|\|t.drawHandle("hoverOut")})),(0,r.A)(this,"dragStart",(function(n){var e;if(n.stopPropagation(),1===n.buttons)if(t.isRotating)t.clean();else{t.isRotating=!0,t.editor.event.updateFloatingTools.dispatch({visible:!1,rotateHandlePosition:new u.ZY9}),null===(e=t.boundingRect)\|\|void 0===e\|\|e.remove(),delete t.boundingRect;var r=t.handleCenter.sub(t.center);t.normalizedCenterInitialHandleVec=r.normalized();var o=u.ZY9.dist(t.handleCenter,t.center)-QA-XA;t.initialRadius=o>=0?o:0;var i=t.getProtractorBaseInfo(t.initialRadius),a=(0,h.A)(i,2),l=a[0],c=a[1];t.drawProtractor(0,t.initialRadius,l,c),t.drawCross("active"),t.drawLink("long"),t.drawHandle("active");var s=t.handleCenter.sub(t.render.options.offset).scaled(1/t.render.options.microModeScale);t.rotateTool.mousedownHandle(s,t.originalCenter)}})),(0,r.A)(this,"dragMove",(function(){var n;return(0,S.throttle)((function(e,r,o,i,a){var l,c,s;if(t.isRotating){t.handleCenter=t.render.page2obj(a).scaled(t.render.options.microModeScale).add(t.render.options.offset),t.drawLink("moveHandle"),t.drawHandle("move"),t.drawCross("move"),t.rotateTool.mousemove(a);var d=u.ZY9.dist(t.handleCenter,t.center)-QA-XA,p=d>=0?d:0;p>=1.4(n=null!==(l=n)&&void 0!==l?l:t.initialRadius)\|\|p<=n/1.4?n=p:p=n;var f=t.getProtractorBaseInfo(p),m=(0,h.A)(f,4),v=m[0],g=m[1],b=m[2],y=m[3];t.drawRotateArc((null===(c=t.rotateTool.dragCtx)\|\|void 0===c?void 0:c.angle)\|\|0,p,b,y),t.drawProtractor((null===(s=t.rotateTool.dragCtx)\|\|void 0===s?void 0:s.angle)\|\|0,p,v,g),t.updateSnapAngleIndicator()}}),40)})),(0,r.A)(this,"dragEnd",(function(n){n.stopPropagation(),t.rotateTool.mouseup(),t.rerender()})),(0,r.A)(this,"hoverCrossIn",(function(n){0!==n.buttons\|\|(t.drawCross("active"),t.drawLink("long"))})),(0,r.A)(this,"hoverCrossOut",(function(n){0!==n.buttons\|\|(t.drawCross("inactive"),t.drawLink("short"))})),(0,r.A)(this,"dragCrossStart",(function(n){n.stopPropagation(),t.isMovingCenter=!0})),(0,r.A)(this,"dragCrossMove",(0,S.throttle)((function(n,e,r,o,i){t.isMovingCenter&&(t.originalCenter=t.render.page2obj(i),t.drawCross("move"),t.drawLink("moveCenter"))}),40)),(0,r.A)(this,"dragCrossEnd",(function(n){n.stopPropagation(),t.isMovingCenter=!1,t.originalCenter=t.render.page2obj(n)})),(0,r.A)(this,"dragCrossEndOUtOfBounding",(function(n){t.isMovingCenter=!1,t.rerender()})),(0,r.A)(this,"updateFloatingToolsPosition",(0,S.throttle)((function(){if(t.handle){var n=u.IaQ.canvasToView(t.handleCenter,t.render);t.editor.event.updateFloatingTools.dispatch({rotateHandlePosition:n})}}),40)),this.editor=e,this.init(),this.rotateTool=new VA(this.editor,void 0)}return(0,s.A)(n,[{key:"init",value:function(){this.originalCenter=new u.ZY9,this.normalizedCenterInitialHandleVec=new u.ZY9,this.handleCenter=new u.ZY9,this.initialRadius=0,this.isRotating=!1,this.isMovingCenter=!1}},{key:"render",get:function(){return this.editor.render}},{key:"paper",get:function(){return this.render.paper}},{key:"center",get:function(){return this.originalCenter.scaled(this.render.options.microModeScale).add(this.render.options.offset)}},{key:"rerender",value:function(){this.clean(),this.init(),this.show()}},{key:"clean",value:function(){var n,e,t,r,o,i,a,l,c,s,d,p;this.editor.event.updateFloatingTools.dispatch({visible:!1,rotateHandlePosition:new u.ZY9}),null===(n=this.handle)\|\|void 0===n\|\|n.unhover(this.hoverIn,this.hoverOut),null===(e=this.handle)\|\|void 0===e\|\|e.unmousedown(this.dragStart),null===(t=this.handle)\|\|void 0===t\|\|t.unmouseup(this.dragEnd),null===(r=this.handle)\|\|void 0===r\|\|r.undrag();var h=null===(o=this.cross)\|\|void 0===o?void 0:o[1];null==h\|\|h.unhover(this.hoverCrossIn,this.hoverCrossOut),null==h\|\|h.unmousedown(this.dragCrossStart),null==h\|\|h.unmouseup(this.dragCrossEnd),null==h\|\|h.undrag(),null===(i=this.cross)\|\|void 0===i\|\|i.remove(),delete this.cross,null===(a=this.boundingRect)\|\|void 0===a\|\|a.remove(),delete this.boundingRect,null===(l=this.link)\|\|void 0===l\|\|l.remove(),delete this.link,null===(c=this.handle)\|\|void 0===c\|\|c.remove(),delete this.handle,null===(s=this.protractor)\|\|void 0===s\|\|s.remove(),delete this.protractor,null===(d=this.rotateArc)\|\|void 0===d\|\|d.remove(),delete this.rotateArc,null===(p=this.snapAngleIndicator)\|\|void 0===p\|\|p.remove(),delete this.snapAngleIndicator}},{key:"revert",value:function(){var n;null!==(n=this.rotateTool.dragCtx)&&void 0!==n&&n.action&&this.isRotating&&(this.rotateTool.dragCtx.action.perform(this.render.ctab),this.render.update(),this.rerender())}},{key:"isPartOfFragmentSelected",value:function(){var n,e=this.render.ctab.molecule.atoms,t=(null===(n=this.editor.selection())\|\|void 0===n?void 0:n.atoms)\|\|[],r=new Set;return t.forEach((function(n){var t,o=null===(t=e.get(n))\|\|void 0===t?void 0:t.fragment;r.add(o)})),e.filter((function(n){return!t.includes(n)})).some((function(n){return r.has(n.fragment)}))}},{key:"show",value:function(){var n,e,t,r,o,i=this.rotateTool.getCenter(),a=this.editor.selection(),l=this.render.ctab.molecule.getSelectedVisibleAtoms(a),c=a\|\|{},s=c.texts,d=c.rxnArrows,p=c.rxnPluses;if(l.concat(s\|\|[],d\|\|[],p\|\|[]).length>1&&this.editor.tool()instanceof Yw&&i){this.originalCenter=i;var h=this.drawBoundingRect(l,s,d,p,null==a?void 0:a.bonds,null==a?void 0:a.rgroupAttachmentPoints);this.handleCenter=new u.ZY9(this.center.x,h-QA-XA);var f=u.IaQ.canvasToView(this.handleCenter,this.render);if(this.editor.event.updateFloatingTools.dispatch({visible:!0,rotateHandlePosition:f}),this.drawLink(),this.drawCross(),this.drawHandle(),null===(n=this.handle)\|\|void 0===n\|\|n.hover(this.hoverIn,this.hoverOut),null===(e=this.handle)\|\|void 0===e\|\|e.mousedown(this.dragStart),null===(t=this.handle)\|\|void 0===t\|\|t.mouseup(this.dragEnd),null===(r=this.handle)\|\|void 0===r\|\|r.drag(this.dragMove(),void 0,this.dragEnd),!this.isPartOfFragmentSelected()){var m=null===(o=this.cross)\|\|void 0===o?void 0:o[1];null==m\|\|m.hover(this.hoverCrossIn,this.hoverCrossOut),null==m\|\|m.mousedown(this.dragCrossStart),null==m\|\|m.mouseup(this.dragCrossEnd),null==m\|\|m.drag(this.dragCrossMove,void 0,this.dragCrossEndOUtOfBounding)}}}},{key:"drawCross",value:function(n){switch(n){case"active":var e;null===(e=this.cross)\|\|void 0===e\|\|e.attr({stroke:ej});break;case"inactive":var t;null===(t=this.cross)\|\|void 0===t\|\|t.attr({stroke:nj});break;case"move":var r,o;null===(r=this.cross)\|\|void 0===r\|\|r.transform(""),null===(o=this.cross)\|\|void 0===o\|\|o.translate(this.center.x,this.center.y);break;default:var i,a,l=this.paper.path("M0,0h8M0,0h-8M0,0v8M0,0v-8").attr({stroke:nj,"stroke-width":2,"stroke-linecap":"round"}),c=this.paper.circle(0,0,10).attr({fill:"red",opacity:0});this.cross=this.paper.set(),null===(i=this.cross)\|\|void 0===i\|\|i.push(l,c),null===(a=this.cross)\|\|void 0===a\|\|a.translate(this.center.x,this.center.y)}}},{key:"drawBoundingRect",value:function(n,e,t,r,o,i){var a=this.render.ctab.getVBoxObj({atoms:n,texts:e,rxnArrows:t,rxnPluses:r,sgroups:WO(this.render.ctab.molecule,{atoms:n}),bonds:o,rgroupAttachmentPoints:i}).transform(u.FE9.modelToCanvas,this.render.options).translate(this.render.options.offset\|\|new u.ZY9),l=a.p0.x-10-this.render.options.atomSelectionPlateRadius,c=a.p0.y-10-this.render.options.atomSelectionPlateRadius,s=a.p1.x+10+this.render.options.atomSelectionPlateRadius,d=a.p1.y+10+this.render.options.atomSelectionPlateRadius;return this.boundingRect=this.paper.rect(l,c,s-l,d-c,20).attr({"stroke-dasharray":"-",stroke:nj}),c}},{key:"drawHandle",value:function(n){switch(n){case"hoverIn":var e,t;null===(e=this.handle)\|\|void 0===e\|\|e.attr({cursor:"grab"}),(null===(t=this.handle)\|\|void 0===t?void 0:t[0]).attr({fill:ej});break;case"hoverOut":var r;(null===(r=this.handle)\|\|void 0===r?void 0:r[0]).attr({fill:nj});break;case"active":var o,i;null===(o=this.handle)\|\|void 0===o\|\|o.attr({cursor:"grabbing"});var a=null===(i=this.handle)\|\|void 0===i?void 0:i[1];null==a\|\|a.attr({fill:"none"});break;case"move":var l;null===(l=this.handle)\|\|void 0===l\|\|l.transform("").translate(this.handleCenter.x,this.handleCenter.y);break;default:var c=this.paper.circle(0,0,XA).attr({fill:nj,stroke:"none"});c.node.setAttribute("data-testid","rotation-handle");var s=this.paper.path("M12.7034 14.8189L9.39616 17.6218L9.13674 16.1892C8.12927 16.0487 7.17132 15.6644 6.34605 15.0697C5.52078 14.475 4.85314 13.6878 4.40108 12.7766C3.94903 11.8653 3.72622 10.8575 3.75201 9.84062C3.7778 8.82373 4.0514 7.8285 4.54906 6.94133L5.8121 7.65148C5.45018 8.29719 5.24246 9.01784 5.20516 9.75712C5.16786 10.4964 5.302 11.2343 5.59709 11.9132C5.89218 12.592 6.34023 13.1935 6.90624 13.6705C7.47225 14.1475 8.1409 14.4872 8.85993 14.6631L8.62297 13.3587L12.7034 14.8189Z").attr({fill:"white",stroke:"none"}),u=this.paper.path("M15.4493 13.0588L14.1862 12.3486C14.5482 11.7029 14.7559 10.9823 14.7932 10.243C14.8305 9.50371 14.6963 8.76582 14.4012 8.08695C14.1062 7.40809 13.6581 6.80665 13.0921 6.32962C12.5261 5.85259 11.8574 5.51288 11.1384 5.33704L11.3754 6.64501L7.29492 5.18124L10.6022 2.37834L10.8616 3.81095C11.8691 3.95145 12.827 4.33573 13.6523 4.93043C14.4776 5.52513 15.1452 6.31227 15.5973 7.22353C16.0493 8.13478 16.2721 9.1426 16.2463 10.1595C16.2205 11.1764 15.9469 12.1716 15.4493 13.0588Z").attr({fill:"white",stroke:"none"}),d=this.paper.set();d.push(s,u);var p=d.getBBox(),h=p.x,f=p.y,m=p.width,v=p.height;d.translate(-(h+m/2),-(f+v/2)),this.handle=this.paper.set(),this.handle.push(c,d),this.handle.translate(this.handleCenter.x,this.handleCenter.y)}}},{key:"drawLink",value:function(n){switch(n){case"long":var e;null===(e=this.link)\|\|void 0===e\|\|e.attr({path:"M".concat(this.center.x,",").concat(this.center.y)+"L".concat(this.handleCenter.x,",").concat(this.handleCenter.y),stroke:ej});break;case"short":var t;null===(t=this.link)\|\|void 0===t\|\|t.attr({path:"M".concat(this.handleCenter.x,",").concat(this.handleCenter.y)+"l0,".concat(25),stroke:nj});break;case"moveCenter":var r;null===(r=this.link)\|\|void 0===r\|\|r.attr({path:"M".concat(this.center.x,",").concat(this.center.y)+"L".concat(this.handleCenter.x,",").concat(this.handleCenter.y)});break;case"moveHandle":var o;null===(o=this.link)\|\|void 0===o\|\|o.attr({path:"M".concat(this.center.x,",").concat(this.center.y)+"L".concat(this.handleCenter.x,",").concat(this.handleCenter.y)});break;default:this.link=this.paper.path("M".concat(this.handleCenter.x,",").concat(this.handleCenter.y)+"l0,".concat(25)).attr({"stroke-dasharray":"-",stroke:nj})}}},{key:"drawProtractor",value:function(n,e,t,r){var o,i=this;null===(o=this.protractor)\|\|void 0===o\|\|o.remove();var a="#E1E5EA",l=this.paper.circle(this.center.x,this.center.y,e).attr({"stroke-dasharray":"-",stroke:a});this.protractor=this.paper.set(),this.protractor.push(l),[0,30,45,60,90,120,135,150,180,-150,-135,-120,-90,-60,-45,-30].reduce((function(o,l,c){var s,u,d=0===c,p=l-o,h=function(n,e){var t=0;if(e>90){var r=n<0?n+360:n;t=Math.abs(r-e)}else if(e<-90){var o=n>0?n-360:n;t=Math.abs(o-e)}else t=Math.abs(n-e);return t}(l,n);if(d\|\|(t=t.clone().rotate(p,i.center.x,i.center.y)),t.attr({stroke:h>90?"none":a}),null===(s=i.protractor)\|\|void 0===s\|\|s.push(t),e<65)return l;r=ZA(i.center,r,p/180Math.PI);var f=i.paper.text(r.x,r.y,"".concat(l,"°")).attr({fill:h>90?"none":0!==l&&l===n?ej:nj,"font-size":12});return null===(u=i.protractor)\|\|void 0===u\|\|u.push(f),l}),0),this.protractor.toBack()}},{key:"drawRotateArc",value:function(n,e,t,r){if(!this.rotateArc){var o=this.paper.path(),i=this.paper.text(0,0,"");this.rotateArc=this.paper.set().push(o,i)}var a=ZA(this.center,t,n/180Math.PI),l=this.rotateArc[0],c=this.rotateArc[1];l.attr({path:"M".concat(t.x,",").concat(t.y)+"A".concat(e,",").concat(e," ")+"0 0,".concat(n<0?"0":"1"," ")+"".concat(a.x,",").concat(a.y),stroke:ej}).toBack(),c.attr({text:"".concat(n,"°"),x:r.x,y:r.y,"font-size":16,fill:"#333333"})}},{key:"getProtractorBaseInfo",value:function(n){var e=n+QA+20+10,t=this.normalizedCenterInitialHandleVec.scaled(e),r=this.center.add(t),o=n>=65?QA:7.5,i=this.normalizedCenterInitialHandleVec.scaled(n),a=this.normalizedCenterInitialHandleVec.scaled(o),l=this.center.add(i),c=l.add(a),s=l.addScaled(a,.5),u=this.paper.path("M".concat(l.x,",").concat(l.y)+(n>=65?"L".concat(c.x,", ").concat(c.y):"L".concat(s.x,", ").concat(s.y))).attr({"stroke-dasharray":"-"}),d=this.center.add(this.normalizedCenterInitialHandleVec.scaled(n)),p=i.add(a),h=p.rotate(Math.PI/2).normalized().scaled(20);return[u,r,d,this.center.add(p).add(h)]}},{key:"updateSnapAngleIndicator",value:function(){var n=this.rotateTool.snapAngleDrawingProps;if(null===n\|\|"multiple-bonds"===n.snapMode&&n.isSnapping){var e;null===(e=this.snapAngleIndicator)\|\|void 0===e\|\|e.remove()}else{var t=n.isSnapping,r=n.absoluteAngle,o=n.relativeAngle,i=n.snapMode,a=t?"noLine":"multiple-bonds"===i?"noText":"default";this.drawSnapAngleIndicator(a,r,o)}}},{key:"drawSnapAngleIndicator",value:function(n,e,t){var r,o=this;null===(r=this.snapAngleIndicator)\|\|void 0===r\|\|r.remove(),this.snapAngleIndicator=this.paper.set();var i=u.DOc.degrees(t),a=function(n){return o.paper.text(n.x,n.y,"".concat(Math.abs(i),"°")).attr({"font-size":12})},l=function(){var n=new u.ZY9(30,0).rotate(e);return o.paper.path("M0,0"+"l".concat(n.x,",").concat(n.y)).attr({"stroke-dasharray":"-",stroke:nj})};switch(n){case"noLine":var c=$A(e-t/2),s=a(new u.ZY9(20,0).rotate(c)).attr({fill:ej});this.snapAngleIndicator.push(s);break;case"noText":var d=l();this.snapAngleIndicator.push(d);break;default:var p=l(),h=a(new u.ZY9(45,0).rotate(e)).attr({fill:nj});this.snapAngleIndicator.push(p),this.snapAngleIndicator.push(h)}this.snapAngleIndicator.translate(this.center.x,this.center.y)}}]),n}();function rj(n,e){var t=Object.keys(n);if(Object.getOwnPropertySymbols){var r=Object.getOwnPropertySymbols(n);e&&(r=r.filter((function(e){return Object.getOwnPropertyDescriptor(n,e).enumerable}))),t.push.apply(t,r)}return t}var oj=(0,u.w8U)().microModeScale,ij=["atoms","bonds","frags","sgroups","sgroupData","rgroups","rxnArrows","rxnPluses","enhancedFlags","simpleObjects","texts","rgroupAttachmentPoints",u.u11,u.a7V],aj=["atoms","bonds","rxnArrows","rxnPluses","functionalGroups","frags","merge","rgroups","rgroupAttachmentPoints","sgroups","sgroupData","enhancedFlags","simpleObjects","texts",u.u11,u.a7V],lj=new WeakMap,cj=function(){function n(e,t,o){var i,a,l;(0,c.A)(this,n),l={writable:!0,value:void 0},function(n,e){if(e.has(n))throw new TypeError("Cannot initialize the same private elements twice on an object")}(i=this,a=lj),a.set(i,l),(0,r.A)(this,"serverSettings",{}),this.render=new u.dw_(e,Object.assign({microModeScale:oj},t),!1!==t.reuseRestructIfExist),this._selection=null,this._tool=null,this.historyStack=[],this.historyPtr=0,this.errorHandler=null,this.highlights=new WA(this),this.renderAndRecoordinateStruct=this.renderAndRecoordinateStruct.bind(this),this.setOptions=this.setOptions.bind(this),this.setServerSettings(o),this.lastCursorPosition={x:0,y:0},this.hoverIcon=new JA(this),this.hoverIcon.updatePosition(),this.contextMenu={},this.rotateController=new tj(this),this.event={message:new en.yU,elementEdit:new en.MA,bondEdit:new en.MA,zoomIn:new en.MA,zoomOut:new en.MA,rgroupEdit:new en.MA,sgroupEdit:new en.MA,sdataEdit:new en.MA,quickEdit:new en.MA,attachEdit:new en.MA,removeFG:new en.MA,change:new en.yU,selectionChange:new en.MA,aromatizeStruct:new en.MA,dearomatizeStruct:new en.MA,enhancedStereoEdit:new en.MA,confirm:new en.MA,cursor:new en.MA,showInfo:new en.MA,apiSettings:new en.MA,updateFloatingTools:new en.yU},function(n,e){[{target:e,eventName:"click",toolEventHandler:"click"},{target:e,eventName:"dblclick",toolEventHandler:"dblclick"},{target:e,eventName:"mousedown",toolEventHandler:"mousedown"},{target:document,eventName:"mousemove",toolEventHandler:"mousemove"},{target:document,eventName:"mouseup",toolEventHandler:"mouseup"},{target:document,eventName:"mouseleave",toolEventHandler:"mouseleave"},{target:e,eventName:"mouseleave",toolEventHandler:"mouseLeaveClientArea"},{target:e,eventName:"mouseover",toolEventHandler:"mouseover"}].forEach((function(t){var r=t.target,o=t.eventName,i=t.toolEventHandler;n.event[o]=new en.gg;var a=n.event[o];r.addEventListener(o,(function(){window.isPolymerEditorTurnedOn\|\|a.dispatch.apply(a,arguments)})),a.add((function(t){if(function(n,e){if(["mousemove","click","mousedown","mouseup","mouseover"].includes(e.type)){var t=n.render.clientArea.getBoundingClientRect();n.lastCursorPosition={x:e.clientX-t.x,y:e.clientY-t.y}}}(n,t),["mouseup","mousedown","click","dbclick"].includes(t.type)&&!function(n){return 0===n.button}(t))return!0;if("mouseup"!==o&&"mouseleave"!==o&&(!t.target\|\|"DIV"===t.target.nodeName))return n.hover(null),!0;var r=function(n,e,t,r){var o,i,a,l=n.tool();return!!l&&(n.lastEvent=r,!![e in l,t.contains(r.target)\|\|(null===(o=l.isSelectionRunning)\|\|void 0===o?void 0:o.call(l)),(i=n.contextMenu,!Object.values(i).some(Boolean))].every((function(n){return n}))&&(null===(a=l[e])\|\|void 0===a\|\|a.call(l,r),!0))}(n,i,e,t);return r\|\|function(n,e,t,r){"mouseup"===e&&n.selection()&&t.contains(r.target)&&n.selection(null)}(n,o,e,t),!0}),-1)}))}(this,e),this.render.paper.canvas.setAttribute("data-testid","canvas")}return(0,s.A)(n,[{key:"isDitrty",value:function(){var n=this.historyPtr;return!(!this.historyStack.length\|\|!(0,Q.A)(this,lj)\|\|(0,O.isEqual)(this.historyStack[n-1],(0,Q.A)(this,lj)))}},{key:"setOrigin",value:function(){var n=this.historyPtr;(0,X.A)(this,lj,n?this.historyStack[n-1]:null)}},{key:"tool",value:function(n,e){if(0===arguments.length)return this._tool;this._tool&&this._tool.cancel&&this._tool.cancel();var t=new(0,qA[n])(this,e);return"atom"===n\|\|this.hoverIcon.hide(!0),!t\|\|t.isNotActiveTool?null:("select"===n\|\|this.rotateController.clean(),this._tool=t,this._tool)}},{key:"clear",value:function(){this.struct(void 0)}},{key:"renderAndRecoordinateStruct",value:function(n){var e=!(arguments.length>1&&void 0!==arguments[1])\|\|arguments[1],t=(0,u.LZj)(this.render.ctab,n);return this.update(t),e&&this.centerStruct(),this.render.ctab.molecule}},{key:"struct",value:function(n){var e=!(arguments.length>1&&void 0!==arguments[1])\|\|arguments[1];if(0===arguments.length)return this.render.ctab.molecule;this.selection(null);var t=n\|\|new u._kM,r=this.renderAndRecoordinateStruct(t,e);return this.hoverIcon.create(),r}},{key:"structToAddFragment",value:function(n){var e=n.mergeInto(this.render.ctab.molecule);return this.renderAndRecoordinateStruct(e)}},{key:"setOptions",value:function(n){var e=JSON.parse(n);this.event.apiSettings.dispatch(function(n){for(var e=1;e<arguments.length;e++){var t=null!=arguments[e]?arguments[e]:{};e%2?rj(Object(t),!0).forEach((function(e){(0,r.A)(n,e,t[e])})):Object.getOwnPropertyDescriptors?Object.defineProperties(n,Object.getOwnPropertyDescriptors(t)):rj(Object(t)).forEach((function(e){Object.defineProperty(n,e,Object.getOwnPropertyDescriptor(t,e))}))}return n}({},e));var t=!!this.render.options.viewOnlyMode,o=this.render.updateOptions(n);return this.updateToolAfterOptionsChange(t),o}},{key:"options",value:function(n){if(0===arguments.length)return this.render.options;var e=this.render.ctab.molecule,t=this.render.options.zoom;this.render.clientArea.innerHTML="";var r=!!this.render.options.viewOnlyMode;return this.render=new u.dw_(this.render.clientArea,Object.assign({microModeScale:oj},n)),this.updateToolAfterOptionsChange(r),this.struct(e),this.render.setZoom(t),this.render.update(),this.render.options}},{key:"setServerSettings",value:function(n){this.serverSettings=n}},{key:"updateToolAfterOptionsChange",value:function(n){var e=this.render.options.viewOnlyMode;(!n&&!0===e\|\|n&&!1===e)&&(this.tool("select"),this.event.change.dispatch("force"),u.qd$.getKetcher().changeEvent.dispatch("force"))}},{key:"zoom",value:function(n,e){return 0===arguments.length\|\|this.render.options.zoom===n\|\|(this.render.setZoom(n,e),this.render.update(),this.rotateController.rerender()),this.render.options.zoom}},{key:"centerStruct",value:function(){var n,e=this.render.ctab,t=(n=e.getVBoxObj({}),u.ZY9.lc2(n.p0,.5,n.p1,.5)),r=new u.ZY9(this.render.viewBox.minX+this.render.viewBox.width/2,this.render.viewBox.minY+this.render.viewBox.height/2),o=u.FE9.canvasToModel(r,this.render.options).sub(t),i=function(n){return Object.keys(u.Vc5.maps).reduce((function(e,t){return e[t]=Array.from(n[t].keys()),e}),{})}(e),a=(0,u.U7V)(e,i,o);this.update(a,!0)}},{key:"zoomAccordingContent",value:function(n){var e=n.getCoordBoundingBox(),t=new u.ZY9(e.max.x-e.min.x,e.max.y-e.min.y),r=t.xthis.render.options.microModeScalethis.render.options.zoom,o=t.ythis.render.options.microModeScalethis.render.options.zoom,i=this.render.clientArea.getBoundingClientRect();if(!(r+60<i.width&&o+60<i.height)){var a=this.render.options.zoom/(o-i.height>r-i.width?o/i.height:r/i.width);a>=1?this.zoom(1):(a-=60/i.width,this.zoom(a<.1?.1:Number(a.toFixed(2))))}}},{key:"selection",value:function(n){if(0===arguments.length)return this._selection;var e=this.render.ctab,t=!1;if(this._selection=null,"all"===n&&(t=!0,n=ij.reduce((function(n,t){return n[t]=Array.from(e[t].keys()),n}),{})),"descriptors"===n&&(e=this.render.ctab,n={sgroupData:Array.from(e.sgroupData.keys())}),n){var r={};Object.keys(n).forEach((function(e){n[e].length>0&&(r[e]=n[e].slice())})),0!==Object.keys(r).length&&(this._selection=r);var o=function(n,e){var t={};n.forEach((function(n,e){t[n.fragment]?t[n.fragment].push(e):t[n.fragment]=[e]}));var r=[];return Object.keys(t).forEach((function(n){var o=!0;t[n].forEach((function(n){e.includes(n)\|\|(o=!1)})),o&&r.push(Number(n))})),r}(this.struct().atoms,this.explicitSelected().atoms);0!==o.length&&(this._selection&&this._selection.enhancedFlags?this._selection.enhancedFlags=Array.from(new Set([].concat((0,w.A)(this._selection.enhancedFlags),(0,w.A)(o)))):r.enhancedFlags=o)}return this.render.ctab.setSelection(this._selection),this.event.selectionChange.dispatch(this._selection),t?this.rotateController.rerender():null===this._selection&&this.rotateController.clean(),this.render.update(!1,null),this._selection}},{key:"hover",value:function(n,e,t){var r=e\|\|this._tool;!("ci"in r)\|\|n&&r.ci.map===n.map&&r.ci.id===n.id\|\|(sj(r.ci,!1,this.render),delete r.ci),n&&sj(n,!0,this.render)&&(r.ci=n),t&&ay({editor:this,event:t,isShow:!0})}},{key:"update",value:function(n,e){ay({editor:this,isShow:!1}),!0===n?this.render.update(!0,null):(e\|\|n.isDummy()\|\|(this.historyStack.splice(this.historyPtr,33,n),this.historyStack.length>32&&this.historyStack.shift(),this.historyPtr=this.historyStack.length,this.event.change.dispatch(n),u.qd$.getKetcher().changeEvent.dispatch(n)),this.render.update(!1,null))}},{key:"historySize",value:function(){return{undo:this.historyPtr,redo:this.historyStack.length-this.historyPtr}}},{key:"undo",value:function(){var n=u.qd$.getKetcher().changeEvent;if(0===this.historyPtr)throw new Error("Undo stack is empty");this._tool&&this._tool.cancel&&this._tool.cancel(),this.selection(null),this.historyPtr--;var e=this.historyStack[this.historyPtr].perform(this.render.ctab);this.historyStack[this.historyPtr]=e,this._tool instanceof qA.paste?(this.event.change.dispatch(),n.dispatch()):(this.event.change.dispatch(e),n.dispatch(e)),this.render.update()}},{key:"redo",value:function(){var n=u.qd$.getKetcher().changeEvent;if(this.historyPtr===this.historyStack.length)throw new Error("Redo stack is empty");this._tool&&this._tool.cancel&&this._tool.cancel(),this.selection(null);var e=this.historyStack[this.historyPtr].perform(this.render.ctab);this.historyStack[this.historyPtr]=e,this.historyPtr++,this._tool instanceof qA.paste?(this.event.change.dispatch(),n.dispatch()):(this.event.change.dispatch(e),n.dispatch(e)),this.render.update()}},{key:"subscribe",value:function(n,e){var t={handler:e};if("change"===n){var 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function(n,e){var t=e(),r=t.editor;t.server.then((function(e){return n(Ae({indigoVersion:null==e?void 0:e.indigoVersion,imagoVersions:null==e?void 0:e.imagoVersions,server:null==e?void 0:e.isAvailable}))}),(function(n){return r.errorHandler(n)}))}}},zI=(0,k.Ng)(null,RI)((function(n){var e=(0,k.wA)(),t=n.checkServer;Qy(),(0,d.useEffect)((function(){var n;return t(),e((n=(0,i.A)(l().mark((function n(e){var t,r,o,i;return l().wrap((function(n){for(;;)switch(n.prev=n.next){case 0:t=u.vfB.getInstance(),r=new u.oJU,o=r.deserialize("Ac\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 3 2 0 0 0 0 0 0 0 0999 V2000\n 3.3951 -3.5754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6785 -3.9891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3951 -2.7480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 0 0 0 0\n 1 3 2 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 3 1 2 3\nM SAP 1 1 1 0\nM SMT 1 Ac\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nBn\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 7 7 0 0 0 0 0 0 0 0999 V2000\n 9.2471 -6.8849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2471 -7.7119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5306 -8.1254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5306 -8.9561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2489 -9.3651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.9609 -8.9523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.9609 -8.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2 3 2 0 0 0 0\n 7 2 1 0 0 0 0\n 6 7 2 0 0 0 0\n 5 6 1 0 0 0 0\n 4 5 2 0 0 0 0\n 3 4 1 0 0 0 0\n 2 1 1 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 7 1 2 3 4 5 6 7\nM SAP 1 1 1 0\nM SMT 1 Bn\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nBoc\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 7 6 0 0 1 0 0 0 0 0999 V2000\n 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2500 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7500 2.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7500 -0.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 1 3 2 0 0 0 0\n 2 4 1 0 0 0 0\n 4 5 1 0 0 0 0\n 4 6 1 0 0 0 0\n 4 7 1 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 7 1 2 3 4 5 6 7\nM SAP 1 1 1 0\nM SMT 1 Boc\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nBu\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 4 3 0 0 0 0 0 0 0 0999 V2000\n 12.6135 -8.3317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.3295 -7.9183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.0455 -8.3317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.7615 -7.9183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 2 3 1 0 0 0 0\n 3 4 1 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 4 1 2 3 4\nM SAP 1 1 1 0\nM SMT 1 Bu\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n$$$$\n\nBz\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 8 8 0 0 0 0 0 0 0 0999 V2000\n 9.1980 -7.1408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.1980 -7.9679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4815 -8.3813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4815 -9.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.1998 -9.6211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.9118 -9.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.9118 -8.3809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.9143 -6.7272 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 0 0 0 0\n 2 3 2 0 0 0 0\n 3 4 1 0 0 0 0\n 4 5 2 0 0 0 0\n 5 6 1 0 0 0 0\n 6 7 2 0 0 0 0\n 7 2 1 0 0 0 0\n 1 8 2 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 8 1 2 3 4 5 6 7 8\nM SAP 1 1 1 0\nM SMT 1 Bz\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nCbz\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 10 10 0 0 1 0 0 0 0 0999 V2000\n 8.5563 4.7294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.8554 3.9794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.8554 2.4794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5563 1.7294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2573 2.4794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2573 3.9794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9582 4.7294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6592 3.9794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3602 4.7294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3602 6.2294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0 0 0 0\n 2 3 1 0 0 0 0\n 3 4 2 0 0 0 0\n 4 5 1 0 0 0 0\n 5 6 2 0 0 0 0\n 6 1 1 0 0 0 0\n 6 7 1 0 0 0 0\n 7 8 1 0 0 0 0\n 8 9 1 0 0 0 0\n 9 10 2 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SMT 1 Cbz\nM SAL 1 10 1 2 3 4 5 6 7 8 9 10\nM SAP 1 1 9 0\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nC2H5\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 2 1 0 0 0 0 0 0 0 0999 V2000\n 2.3125 -3.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0285 -3.2741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 2 1 2\nM SAP 1 1 1 0\nM SMT 1 C2H5\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n$$$$\n\nCCl3\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 4 3 0 0 0 0 0 0 0 0999 V2000\n 3.7449 -7.2954 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0\n 3.7449 -6.5524 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5875 -7.2954 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9179 -7.2954 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 1 3 1 0 0 0 0\n 1 4 1 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 4 1 2 3 4\nM SAP 1 1 1 0\nM SMT 1 CCl3\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n$$$$\n\nCF3\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 4 3 0 0 0 0 0 0 0 0999 V2000\n 3.7449 -7.2954 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0\n 3.7449 -6.5524 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5875 -7.2954 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9179 -7.2954 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 1 3 1 0 0 0 0\n 1 4 1 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 4 1 2 3 4\nM SAP 1 1 1 0\nM SMT 1 CF3\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nCN\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 2 1 0 0 1 0 0 0 0 0999 V2000\n -4.4500 5.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9500 5.0500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 3 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SMT 1 CN\nM SAL 1 2 1 2\nM SAP 1 1 1 0\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nCO2Et\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 5 4 0 0 0 0 0 0 0 0999 V2000\n 8.1962 -6.9168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.2413 -6.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2187 -6.3264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1736 -6.3264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 11.2641 -6.3261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 3 1 0 0 0 0\n 1 4 2 0 0 0 0\n 3 2 1 0 0 0 0\n 2 5 1 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 5 1 3 2 5 4\nM SAP 1 1 1 0\nM SMT 1 CO2Et\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nCO2H\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 3 2 0 0 0 0 0 0 0 0999 V2000\n 13.6876 -8.3811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.4041 -7.9673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 12.9709 -7.9673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 1 3 2 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 3 1 2 3\nM SAP 1 1 1 0\nM SMT 1 CO2H\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nCO2Me\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 4 3 0 0 0 0 0 0 0 0999 V2000\n 8.4852 -6.1758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2023 -5.7617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 9.9195 -6.1757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7680 -5.7617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 2 3 1 0 0 0 0\n 1 4 2 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 4 1 2 3 4\nM SAP 1 1 1 0\nM SMT 1 CO2Me\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nCONH2\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 3 2 0 0 1 0 0 0 0 0999 V2000\n -7.8000 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.0500 4.5490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -7.0500 1.9510 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0 0 0 0\n 1 3 1 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SMT 1 CONH2\nM SAL 1 3 1 2 3\nM SAP 1 1 1 0\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nCO2Pr\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 6 5 0 0 0 0 0 0 0 0999 V2000\n 8.2161 -8.0454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.2839 -7.4545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.2611 -8.0452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2386 -7.4549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 12.3068 -8.0451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1935 -7.4549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 4 1 0 0 0 0\n 1 6 2 0 0 0 0\n 4 3 1 0 0 0 0\n 3 2 1 0 0 0 0\n 2 5 1 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 6 1 4 3 2 5 6\nM SAP 1 1 1 0\nM SMT 1 CO2Pr\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nCO2tBu\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 7 6 0 0 0 0 0 0 0 0999 V2000\n 12.5930 -8.0955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.8080 -7.2933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 13.1803 -8.6827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 13.9825 -8.4678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.1974 -7.6656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.7846 -8.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.5697 -9.0550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0 0 0 0\n 1 3 1 0 0 0 0\n 3 4 1 0 0 0 0\n 4 5 1 0 0 0 0\n 4 6 1 0 0 0 0\n 4 7 1 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 7 1 2 3 4 5 6 7\nM SAP 1 1 1 0\nM SMT 1 CO2tBu\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nCp\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 5 5 0 0 0 0 0 0 0 0999 V2000\n 9.2500 -7.4876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5798 -7.9745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.8358 -8.7624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.6642 -8.7624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.9202 -7.9745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 2 3 2 0 0 0 0\n 3 4 1 0 0 0 0\n 4 5 2 0 0 0 0\n 5 1 1 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 5 1 2 3 4 5\nM SAP 1 1 1 0\nM SMT 1 Cp\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nCPh3\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 19 21 0 0 0 0 0 0 0 0999 V2000\n 15.9886 -1.0358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 15.9886 0.0188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 16.7001 0.4303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 16.7001 1.2533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 15.9909 1.6684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 15.2735 1.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 15.2735 0.4338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 16.9301 -0.7496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 17.5932 -1.2407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 18.3491 -0.9130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 18.4450 -0.0936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 17.7775 0.3981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 17.0261 0.0699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 15.0133 -0.7081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.8526 0.0987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.0721 0.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.4516 -0.1839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.6191 -0.9941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.4003 -1.2545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2 3 1 0 0 0 0\n 7 2 2 0 0 0 0\n 6 7 1 0 0 0 0\n 5 6 2 0 0 0 0\n 4 5 1 0 0 0 0\n 3 4 2 0 0 0 0\n 8 9 1 0 0 0 0\n 13 8 2 0 0 0 0\n 12 13 1 0 0 0 0\n 11 12 2 0 0 0 0\n 10 11 1 0 0 0 0\n 9 10 2 0 0 0 0\n 14 15 1 0 0 0 0\n 19 14 2 0 0 0 0\n 18 19 1 0 0 0 0\n 17 18 2 0 0 0 0\n 16 17 1 0 0 0 0\n 15 16 2 0 0 0 0\n 1 2 1 0 0 0 0\n 1 8 1 0 0 0 0\n 1 14 1 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 15 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15\nM SAL 1 4 16 17 18 19\nM SAP 1 1 1 0\nM SMT 1 CPh3\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nCy\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 6 6 0 0 1 0 0 0 0 0999 V2000\n 3.9490 -2.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6500 -3.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6500 -4.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9490 -5.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2481 -4.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2481 -3.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2 3 1 0 0 0 0\n 2 1 1 0 0 0 0\n 3 4 1 0 0 0 0\n 4 5 1 0 0 0 0\n 5 6 1 0 0 0 0\n 6 1 1 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 6 1 2 3 4 5 6\nM SAP 1 1 1 0\nM SMT 1 Cy\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nEt\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 2 1 0 0 0 0 0 0 0 0999 V2000\n 13.3295 -8.3317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.0455 -7.9183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\nG 1 0\nEt\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 2 1 2\nM SAP 1 1 1 0\nM SMT 1 Et\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nFMOC\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 17 19 0 0 1 0 0 0 0 0999 V2000\n 7.2573 3.9794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9582 4.7294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6592 3.9794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3602 4.7294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3602 6.2294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4141 2.4876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.8814 2.1758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.6313 3.4748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.6276 4.5895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.0985 3.7867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.5620 5.2133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.5583 6.3280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.0911 6.0161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4105 1.3729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8740 -0.0537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.3412 -0.3655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.3449 0.7492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 2 3 1 0 0 0 0\n 3 4 1 0 0 0 0\n 4 5 2 0 0 0 0\n 1 6 1 0 0 0 0\n 6 7 2 0 0 0 0\n 7 8 1 0 0 0 0\n 8 9 2 0 0 0 0\n 9 1 1 0 0 0 0\n 8 10 1 0 0 0 0\n 10 11 2 0 0 0 0\n 11 12 1 0 0 0 0\n 12 13 2 0 0 0 0\n 13 9 1 0 0 0 0\n 6 14 1 0 0 0 0\n 14 15 2 0 0 0 0\n 15 16 1 0 0 0 0\n 16 17 2 0 0 0 0\n 17 7 1 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 17 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17\nM SAP 1 1 4 0\nM SMT 1 FMOC\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\niBu\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 4 3 0 0 0 0 0 0 0 0999 V2000\n 8.5340 -8.7451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2500 -8.3317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.9660 -8.7451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2500 -7.5049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 2 3 1 0 0 0 0\n 2 4 1 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 4 1 2 3 4\nM SAP 1 1 1 0\nM SMT 1 iBu\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nIndole\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 9 10 0 0 0 0 0 0 0 0999 V2000\n 6.0712 -7.3174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5571 -7.9865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0711 -8.6554 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2847 -8.3999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2847 -7.5730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5715 -7.1602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8554 -7.5733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8554 -8.4034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5732 -8.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0 0 0 0\n 2 3 1 0 0 0 0\n 3 4 1 0 0 0 0\n 4 5 2 0 0 0 0\n 5 1 1 0 0 0 0\n 5 6 1 0 0 0 0\n 6 7 2 0 0 0 0\n 7 8 1 0 0 0 0\n 8 9 2 0 0 0 0\n 9 4 1 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 9 1 2 3 4 5 6 7 8 9\nM SAP 1 1 1 0\nM SMT 1 Indole\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\niPr\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 3 2 0 0 0 0 0 0 0 0999 V2000\n 16.5000 -12.5433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 15.7840 -12.9567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 17.2160 -12.9567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 0 0 0 0\n 1 3 1 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 3 1 2 3\nM SAP 1 1 1 0\nM SMT 1 iPr\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nMe\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 1 0 0 0 0 0 0 0 0 0999 V2000\n 9.2500 -8.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 1 1\nM SAP 1 1 1 0\nM SMT 1 Me\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nMes\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 8 8 0 0 1 0 0 0 0 0999 V2000\n -0.1000 1.6571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6500 0.3581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6500 2.9561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1500 0.3581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9000 1.6571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1500 2.9561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9000 4.2552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9000 -0.9409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 1 3 2 0 0 0 0\n 2 4 2 0 0 0 0\n 4 5 1 0 0 0 0\n 5 6 2 0 0 0 0\n 6 3 1 0 0 0 0\n 6 7 1 0 0 0 0\n 4 8 1 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 8 1 2 3 4 5 6 7 8\nM SAP 1 1 8 0\nM SMT 1 Mes\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nMs\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 4 3 0 0 0 0 0 0 0 0999 V2000\n 13.6876 -8.4891 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0\n 13.6876 -7.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.5143 -8.4891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 12.8607 -8.4891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 0 0 0 0\n 1 3 2 0 0 0 0\n 1 4 2 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 4 1 2 3 4\nM SAP 1 1 1 0\nM SMT 1 Ms\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nNCO\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 3 2 0 0 0 0 0 0 0 0999 V2000\n 6.2976 -9.9063 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1250 -9.9063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9524 -9.9063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0 0 0 0\n 2 3 2 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 3 1 2 3\nM SAP 1 1 1 0\nM SMT 1 NCO\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nNCS\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 3 2 0 0 0 0 0 0 0 0999 V2000\n 7.0476 -8.8750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8750 -8.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7024 -8.8750 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0 0 0 0\n 2 3 2 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 3 1 2 3\nM SAP 1 1 1 0\nM SMT 1 NCS\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nNHPh\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 7 7 0 0 0 0 0 0 0 0999 V2000\n 6.5715 -5.1888 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7479 -5.1888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3322 -4.4689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5051 -4.4689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0946 -5.1877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5086 -5.9047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3338 -5.9047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3 4 2 0 0 0 0\n 2 3 1 0 0 0 0\n 7 2 2 0 0 0 0\n 6 7 1 0 0 0 0\n 5 6 2 0 0 0 0\n 4 5 1 0 0 0 0\n 1 2 1 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 7 1 2 3 4 5 6 7\nM SAP 1 1 1 0\nM SMT 1 NHPh\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nNO2\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 3 2 0 0 1 0 0 0 0 0999 V2000\n -6.6000 4.4000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0\n -5.8500 5.6990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8500 3.1010 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0 0 0 0\n 1 3 1 0 0 0 0\nM CHG 2 1 1 3 -1\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SMT 1 NO2\nM SAL 1 3 1 2 3\nM SAP 1 1 1 0\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nOAc\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 4 3 0 0 1 0 0 0 0 0999 V2000\n -8.0010 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -6.7019 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4029 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.7019 4.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 2 3 1 0 0 0 0\n 2 4 2 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SMT 1 OAc\nM SAL 1 4 1 2 3 4\nM SAP 1 1 1 0\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nOCF3\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 5 4 0 0 1 0 0 0 0 0999 V2000\n 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5000 -1.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5000 1.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 2 3 1 0 0 0 0\n 2 4 1 0 0 0 0\n 2 5 1 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SMT 1 OCF3\nM SAL 1 5 1 2 3 4 5\nM SAP 1 1 1 0\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nOCN\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 3 2 0 0 0 0 0 0 0 0999 V2000\n 6.2976 -8.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1250 -8.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9524 -8.1250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 2 3 3 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 3 1 2 3\nM SAP 1 1 1 0\nM SMT 1 OCN\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nOEt\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 3 2 0 0 0 0 0 0 0 0999 V2000\n 14.3514 -7.9669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 13.6354 -8.3803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.9194 -7.9669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 0 0 0 0\n 2 3 1 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 3 1 2 3\nM SAP 1 1 1 0\nM SMT 1 OEt\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nOMe\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 2 1 0 0 0 0 0 0 0 0999 V2000\n 13.9934 -7.9675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 13.2774 -8.3809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 2 1 2\nM SAP 1 1 1 0\nM SMT 1 OMe\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nPh\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 6 6 0 0 0 0 0 0 0 0999 V2000\n 14.3985 -7.7114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.3985 -8.5387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.6865 -8.9516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.9682 -8.5424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.9682 -7.7118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.6847 -7.2984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 2 0 0 0 0\n 3 2 1 0 0 0 0\n 4 3 2 0 0 0 0\n 5 4 1 0 0 0 0\n 6 5 2 0 0 0 0\n 1 6 1 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 6 1 2 3 4 5 6\nM SAP 1 1 1 0\nM SMT 1 Ph\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nPhCOOH\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 9 9 0 0 0 0 0 0 0 0999 V2000\n 13.6014 -8.4081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 12.8849 -7.9944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.1683 -8.4081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.4518 -7.9944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.7352 -8.4081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.7352 -9.2355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.4518 -9.6492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.1683 -9.2355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.8849 -7.1670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 0 0 0 0\n 3 2 1 0 0 0 0\n 4 3 1 0 0 0 0\n 5 4 2 0 0 0 0\n 6 5 1 0 0 0 0\n 7 6 2 0 0 0 0\n 8 7 1 0 0 0 0\n 3 8 2 0 0 0 0\n 2 9 2 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 9 1 2 3 4 5 6 7 8 9\nM SAP 1 1 1 0\nM SMT 1 PhCOOH\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nPiv\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 6 5 0 0 1 0 0 0 0 0999 V2000\n 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5490 -0.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9510 -2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0 0 0 0\n 1 3 1 0 0 0 0\n 3 4 1 0 0 0 0\n 3 5 1 0 0 0 0\n 3 6 1 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SMT 1 Piv\nM SAL 1 6 1 2 3 4 5 6\nM SAP 1 1 1 0\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nPO2\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 3 2 0 0 0 0 0 0 0 0999 V2000\n 9.1697 -8.4569 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0\n 9.5847 -7.7424 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0\n 8.3425 -8.4569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 1 3 2 0 0 0 0\nG 1 0\nM CHG 1 2 -1\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 3 1 2 3\nM SAP 1 1 1 0\nM SMT 1 PO2\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nPO3\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 4 3 0 0 0 0 0 0 0 0999 V2000\n 7.8750 -3.5505 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0\n 8.7022 -3.5505 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0\n 7.8750 -2.7234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0478 -3.5505 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 1 3 2 0 0 0 0\n 1 4 1 0 0 0 0\nG 1 0\nM CHG 2 2 -1 4 -1\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 4 1 2 3 4\nM SAP 1 1 1 0\nM SMT 1 PO3\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nPO3H2\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 4 3 0 0 1 0 0 0 0 0999 V2000\n -1.2500 0.8500 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2500 2.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2500 -0.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2500 0.8500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0 0 0 0\n 1 3 1 0 0 0 0\n 1 4 1 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SMT 1 PO3H2\nM SAL 1 4 1 2 3 4\nM SAP 1 1 1 0\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nPO4\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 5 4 0 0 0 0 0 0 0 0999 V2000\n 9.6258 -5.7188 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0\n 10.4530 -5.7188 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0\n 9.6258 -4.8916 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7945 -5.7188 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0\n 9.6258 -6.5459 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 1 3 2 0 0 0 0\n 1 4 1 0 0 0 0\n 1 5 1 0 0 0 0\nG 1 0\nM CHG 3 2 0 4 -1 5 -1\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 5 1 2 3 4 5\nM SAP 1 1 2 0\nM SMT 1 PO4\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nPO4H2\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 5 4 0 0 1 0 0 0 0 0999 V2000\n -2.7500 0.8500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2500 0.8500 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2500 2.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2500 -0.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2500 0.8500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2 3 2 0 0 0 0\n 2 4 1 0 0 0 0\n 2 5 1 0 0 0 0\n 2 1 1 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SMT 1 PO4H2\nM SAL 1 5 1 2 3 4 5\nM SAP 1 1 5 0\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nPr\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 3 2 0 0 0 0 0 0 0 0999 V2000\n 12.9715 -8.3317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.6875 -7.9183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.4035 -8.3317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 2 3 1 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 3 1 2 3\nM SAP 1 1 1 0\nM SMT 1 Pr\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nsBu\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 4 3 0 0 0 0 0 0 0 0999 V2000\n 5.6730 -8.0431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9564 -8.4569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3895 -8.4569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1061 -8.0431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 0 0 0 0\n 1 3 1 0 0 0 0\n 3 4 1 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 4 1 2 3 4\nM SAP 1 1 1 0\nM SMT 1 sBu\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nSCN\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 3 2 0 0 0 0 0 0 0 0999 V2000\n 4.9851 -6.8125 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8125 -6.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6399 -6.8125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 2 3 3 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 3 1 2 3\nM SAP 1 1 1 0\nM SMT 1 SCN\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nSO2\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 3 2 0 0 0 0 0 0 0 0999 V2000\n 6.9189 -5.7696 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3330 -5.0545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0918 -5.7696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0 0 0 0\n 1 3 2 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 3 1 2 3\nM SAP 1 1 1 0\nM SMT 1 SO2\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nSO2Cl\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 4 3 0 0 0 0 0 0 0 0999 V2000\n 8.8345 -7.9568 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0\n 9.6659 -7.9568 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 8.8345 -7.1296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 8.0074 -7.9568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 1 3 2 0 0 0 0\n 1 4 2 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 4 1 2 3 4\nM SAP 1 1 1 0\nM SMT 1 SO2Cl\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nSO2H\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 3 2 0 0 1 0 0 0 0 0999 V2000\n -1.2500 0.8500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2500 2.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2500 -0.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0 0 0 0\n 1 3 1 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SMT 1 SO2H\nM SAL 1 3 1 2 3\nM SAP 1 1 1 0\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nSO3\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 4 3 0 0 0 0 0 0 0 0999 V2000\n 9.0313 -7.9568 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0\n 9.8626 -7.9568 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0\n 9.0313 -7.1296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 8.2042 -7.9568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 1 3 2 0 0 0 0\n 1 4 2 0 0 0 0\nG 1 0\nM CHG 1 2 -1\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 4 1 2 3 4\nM SAP 1 1 1 0\nM SMT 1 SO3\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nSO3H\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 4 3 0 0 1 0 0 0 0 0999 V2000\n -1.2500 0.8500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2500 2.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2500 -0.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2500 0.8500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0 0 0 0\n 1 3 2 0 0 0 0\n 1 4 1 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SMT 1 SO3H\nM SAL 1 4 1 2 3 4\nM SAP 1 1 1 0\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nSO4\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 5 4 0 0 0 0 0 0 0 0999 V2000\n 7.6894 -6.2813 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0\n 8.5166 -6.2813 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0\n 7.6894 -5.4541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8582 -6.2813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6894 -7.1085 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 1 3 2 0 0 0 0\n 1 4 2 0 0 0 0\n 1 5 1 0 0 0 0\nG 1 0\nM CHG 2 2 0 5 -1\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 5 1 2 3 4 5\nM SAP 1 1 2 0\nM SMT 1 SO4\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nSO4H\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 5 4 0 0 1 0 0 0 0 0999 V2000\n -2.7500 0.8500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2500 0.8500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2500 2.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2500 -0.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2500 0.8500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2 3 2 0 0 0 0\n 2 4 2 0 0 0 0\n 2 5 1 0 0 0 0\n 2 1 1 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SMT 1 SO4H\nM SAL 1 5 1 2 3 4 5\nM SAP 1 1 5 0\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nster\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n17 20 0 0 0 0 0 0 0 0999 V2000\n 14.0708 -13.7848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.0708 -12.9569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.7877 -12.5430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 15.5046 -12.9569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 15.5046 -13.7848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.7877 -14.1987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 16.2215 -14.1987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 16.9384 -13.7848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 16.9384 -12.9570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 16.2215 -12.5431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 16.2215 -11.7152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 16.9385 -11.3013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 17.6553 -11.7153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 17.6553 -12.5431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 18.4426 -12.7989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 18.9292 -12.1293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 18.4427 -11.4595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 0 0 0 0\n 2 3 1 0 0 0 0\n 4 3 1 0 0 0 0\n 5 4 1 0 0 0 0\n 6 5 1 0 0 0 0\n 1 6 1 0 0 0 0\n 5 7 1 0 0 0 0\n 7 8 1 0 0 0 0\n 8 9 1 0 0 0 0\n 9 10 1 0 0 0 0\n 10 4 1 0 0 0 0\n 11 10 1 0 0 0 0\n 12 11 1 0 0 0 0\n 13 12 1 0 0 0 0\n 14 13 1 0 0 0 0\n 9 14 1 0 0 0 0\n 15 14 1 0 0 0 0\n 16 15 1 0 0 0 0\n 17 16 1 0 0 0 0\n 13 17 1 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 17 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17\nM SAP 1 1 1 0\nM SMT 1 ster\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nTBDMS\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 7 6 0 0 1 0 0 0 0 0999 V2000\n 0.0000 0.0000 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 1 3 1 0 0 0 0\n 1 4 1 0 0 0 0\n 2 5 1 0 0 0 0\n 2 6 1 0 0 0 0\n 2 7 1 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SMT 1 TBDMS\nM SAL 1 7 1 2 3 4 5 6 7\nM SAP 1 1 1 0\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nTBDPS\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 17 18 0 0 1 0 0 0 0 0999 V2000\n 0.0000 0.0000 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2990 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2990 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2990 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2990 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0000 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2990 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2990 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2990 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2990 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0000 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 1 3 1 0 0 0 0\n 2 4 1 0 0 0 0\n 2 5 1 0 0 0 0\n 1 6 1 0 0 0 0\n 7 6 1 0 0 0 0\n 7 8 2 0 0 0 0\n 6 9 2 0 0 0 0\n 9 10 1 0 0 0 0\n 10 11 2 0 0 0 0\n 11 8 1 0 0 0 0\n 1 12 1 0 0 0 0\n 13 12 1 0 0 0 0\n 13 14 2 0 0 0 0\n 12 15 2 0 0 0 0\n 15 16 1 0 0 0 0\n 16 17 2 0 0 0 0\n 17 14 1 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SMT 1 TBDPS\nM SAL 1 17 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17\nM SAP 1 1 1 0\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\ntBu\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 4 3 0 0 0 0 0 0 0 0999 V2000\n 13.6875 -8.7451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.1875 -8.7451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.1875 -8.7451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.6875 -8.2451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 0 0 0 0\n 1 3 1 0 0 0 0\n 1 4 1 0 0 0 0\nG 1 0\ntBu\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 4 1 2 3 4\nM SAP 1 1 1 0\nM SMT 1 tBu\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nTf\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 7 6 0 0 0 0 0 0 0 0999 V2000\n 10.9688 -5.2936 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0\n 10.9688 -4.1127 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0\n 9.9456 -3.5220 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 10.9688 -2.9313 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 11.9919 -3.5220 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 12.1499 -5.2936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 9.7876 -5.2936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 0 0 0 0\n 2 3 1 0 0 0 0\n 2 4 1 0 0 0 0\n 2 5 1 0 0 0 0\n 1 6 2 0 0 0 0\n 1 7 2 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 7 1 2 3 4 5 6 7\nM SAP 1 1 1 0\nM SMT 1 Tf\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nTMS\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 4 3 0 0 1 0 0 0 0 0999 V2000\n 1.5000 0.0000 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 1 3 1 0 0 0 0\n 1 4 1 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SMT 1 TMS\nM SAL 1 4 1 2 3 4\nM SAP 1 1 1 0\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nTos\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 10 10 0 0 1 0 0 0 0 0999 V2000\n 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0000 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0000 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 1 3 2 0 0 0 0\n 1 4 2 0 0 0 0\n 2 5 2 0 0 0 0\n 5 6 1 0 0 0 0\n 6 7 2 0 0 0 0\n 7 8 1 0 0 0 0\n 8 9 2 0 0 0 0\n 9 2 1 0 0 0 0\n 7 10 1 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 10 1 2 3 4 5 6 7 8 9 10\nM SAP 1 1 1 0\nM SMT 1 Tos\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nTs\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 10 10 0 0 0 0 0 0 0 0999 V2000\n 9.2500 -9.7293 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2500 -8.9027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5318 -8.4935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5318 -7.6629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2483 -7.2495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.9619 -7.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.9619 -8.4898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2483 -6.4223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.0768 -9.7293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4232 -9.7293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 0 0 0 0\n 3 2 2 0 0 0 0\n 4 3 1 0 0 0 0\n 5 4 2 0 0 0 0\n 6 5 1 0 0 0 0\n 7 6 2 0 0 0 0\n 2 7 1 0 0 0 0\n 5 8 1 0 0 0 0\n 1 9 2 0 0 0 0\n 1 10 2 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 10 1 2 3 4 5 6 7 8 9 10\nM SAP 1 1 1 0\nM SMT 1 Ts\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n"),i=o.reduce((function(n,e){var t=e.struct;return[].concat((0,w.A)(n),[t])}),[]),t.setFunctionalGroupsList(i),e(uy(o)),e(Ae({functionalGroups:!0}));case 7:case"end":return n.stop()}}),n)}))),function(e){return n.apply(this,arguments)})),e(function(){return n=(0,i.A)(l().mark((function n(e){var t,r,o,i,a;return l().wrap((function(n){for(;;)switch(n.prev=n.next){case 0:t=u.AP3.getInstance(),r=u.vfB.getInstance(),o=new u.oJU,i=o.deserialize("acetic acid\n -INDIGO-11302219142D\n\n 4 3 0 0 0 0 0 0 0 0999 V2000\n 0.5143 0.5143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7848 -0.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8133 -0.2357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5143 2.0143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 1 3 1 0 0 0 0\n 1 4 2 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 4 1 2 3 4\nM SMT 1 acetic acid\nM END\n> <name>\nacetic acid\n\n> <abbreviation>\nacetic acid\n\n> <group>\nSalts and Solvents\n\n$$$$\nacetic anhydride\n -INDIGO-11302219142D\n\n 7 6 0 0 0 0 0 0 0 0999 V2000\n 0.5143 0.5143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7848 -0.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8133 -0.2357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5143 2.0143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1123 0.5143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1124 2.0143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4114 -0.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 1 3 1 0 0 0 0\n 1 4 2 0 0 0 0\n 3 5 1 0 0 0 0\n 5 6 2 0 0 0 0\n 5 7 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 7 1 2 3 4 5 6 7\nM SMT 1 acetic anhydride\nM END\n> <name>\nacetic anhydride\n\n> <abbreviation>\nacetic anhydride\n\n> <group>\nSalts and Solvents\n\n$$$$\nformic acid\n -INDIGO-11302219142D\n\n 4 3 0 0 0 0 0 0 0 0999 V2000\n 0.5143 0.5143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7848 -0.2357 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8133 -0.2357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5143 2.0143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 1 3 1 0 0 0 0\n 1 4 2 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 4 1 2 3 4\nM SMT 1 formic acid\nM END\n> <name>\nformic acid\n\n> <abbreviation>\nformic acid\n\n> <group>\nSalts and Solvents\n\n$$$$\nmethane sulphonic acid\n -INDIGO-11302219142D\n\n 5 4 0 0 0 0 0 0 0 0999 V2000\n 0.5143 0.5143 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5143 2.0143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5143 -0.9857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0143 0.5143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9857 0.5143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0 0 0 0\n 1 3 2 0 0 0 0\n 1 4 1 0 0 0 0\n 1 5 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 5 1 2 3 4 5\nM SMT 1 methane sulphonic acid\nM END\n> <name>\nmethane sulphonic acid\n\n> <abbreviation>\nmethane sulphonic acid\n\n> <group>\nSalts and Solvents\n\n$$$$\npropionic acid\n -INDIGO-11302219142D\n\n 5 4 0 0 0 0 0 0 0 0999 V2000\n 0.5143 0.5143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7848 -0.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8133 -0.2357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5143 2.0143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0838 0.5143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 1 3 1 0 0 0 0\n 1 4 2 0 0 0 0\n 2 5 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 5 1 2 3 4 5\nM SMT 1 propionic acid\nM END\n> <name>\npropionic acid\n\n> <abbreviation>\npropionic acid\n\n> <group>\nSalts and Solvents\n\n$$$$\n1,2-propanediol\n -INDIGO-11302219142D\n\n 5 4 0 0 0 0 0 0 0 0999 V2000\n -3.3587 -3.5057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0597 -2.7557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0596 -1.2558 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7606 -3.5057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5384 -2.7557 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 2 3 1 0 0 0 0\n 2 4 1 0 0 0 0\n 4 5 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 5 1 2 3 4 5\nM SMT 1 1,2-propanediol\nM END\n> <name>\n1,2-propanediol\n\n> <abbreviation>\n1,2-propanediol\n\n> <group>\nSalts and Solvents\n\n$$$$\n1,3-propanediol\n -INDIGO-11302219142D\n\n 5 4 0 0 0 0 0 0 0 0999 V2000\n 15.0779 -8.5508 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 16.3769 -9.3007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 17.6759 -8.5507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 18.9750 -9.3007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 20.2740 -8.5507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 2 3 1 0 0 0 0\n 3 4 1 0 0 0 0\n 4 5 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 5 1 2 3 4 5\nM SMT 1 1,3-propanediol\nM END\n> <name>\n1,3-propanediol\n\n> <abbreviation>\n1,3-propanediol\n\n> <group>\nSalts and Solvents\n\n$$$$\n1,4-butanediol\n -INDIGO-11302219142D\n\n 6 5 0 0 0 0 0 0 0 0999 V2000\n -0.3480 1.2991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9509 2.0491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2500 1.2991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5491 2.0491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8481 1.2991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1472 2.0491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 2 3 1 0 0 0 0\n 3 4 1 0 0 0 0\n 4 5 1 0 0 0 0\n 5 6 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 6 1 2 3 4 5 6\nM SMT 1 1,4-butanediol\nM END\n> <name>\n1,4-butanediol\n\n> <abbreviation>\n1,4-butanediol\n\n> <group>\nSalts and Solvents\n\n$$$$\n1-butanol\n -INDIGO-11302219142D\n\n 5 4 0 0 0 0 0 0 0 0999 V2000\n 0.1714 0.3286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4705 1.0786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1276 1.0786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4266 0.3286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7257 1.0786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 1 3 1 0 0 0 0\n 3 4 1 0 0 0 0\n 4 5 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 5 1 2 3 4 5\nM SMT 1 1-butanol\nM END\n> <name>\n1-butanol\n\n> <abbreviation>\n1-butanol\n\n> <group>\nSalts and Solvents\n\n$$$$\n1-propanol\n -INDIGO-11302219142D\n\n 4 3 0 0 0 0 0 0 0 0999 V2000\n 0.1714 1.2286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1276 0.4786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4266 1.2286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7257 0.4786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 2 3 1 0 0 0 0\n 3 4 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 4 1 2 3 4\nM SMT 1 1-propanol\nM END\n> <name>\n1-propanol\n\n> <abbreviation>\n1-propanol\n\n> <group>\nSalts and Solvents\n\n$$$$\n2-butanol\n -INDIGO-11302219142D\n\n 5 4 0 0 0 0 0 0 0 0999 V2000\n 0.1714 1.2286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4705 0.4786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1276 0.4786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4266 1.2286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1714 2.7286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 1 3 1 0 0 0 0\n 3 4 1 0 0 0 0\n 1 5 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 5 1 2 3 4 5\nM SMT 1 2-butanol\nM END\n> <name>\n2-butanol\n\n> <abbreviation>\n2-butanol\n\n> <group>\nSalts and Solvents\n\n$$$$\n2-ethylhexanol\n -INDIGO-11302219142D\n\n 9 8 0 0 0 0 0 0 0 0999 V2000\n 10.7337 0.4167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 8.1355 0.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8365 -0.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5375 0.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.1355 1.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.4345 -0.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2384 -0.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.4345 2.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9394 0.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 6 1 0 0 0 0\n 2 3 1 0 0 0 0\n 2 5 1 0 0 0 0\n 2 6 1 0 0 0 0\n 3 4 1 0 0 0 0\n 4 7 1 0 0 0 0\n 5 8 1 0 0 0 0\n 7 9 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 8 1 2 3 4 5 6 7 8\nM SAL 1 1 9\nM SMT 1 2-ethylhexanol\nM END\n> <name>\n2-ethylhexanol\n\n> <abbreviation>\n2-ethylhexanol\n\n> <group>\nSalts and Solvents\n\n$$$$\nisopropanol\n -INDIGO-11302219142D\n\n 4 3 0 0 0 0 0 0 0 0999 V2000\n 0.1714 1.2286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4705 0.4786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1276 0.4786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1714 2.7286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 1 3 1 0 0 0 0\n 1 4 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 4 1 2 3 4\nM SMT 1 2-propanol\nM END\n> <name>\nisopropanol\n\n> <abbreviation>\n2-propanol\n\n> <group>\nSalts and Solvents\n\n$$$$\n2-methoxyethanol\n -INDIGO-11302219142D\n\n 5 4 0 0 0 0 0 0 0 0999 V2000\n 0.1714 0.3286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4705 1.0786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1276 1.0786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4266 0.3286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7257 1.0786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 1 3 1 0 0 0 0\n 3 4 1 0 0 0 0\n 4 5 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 5 1 2 3 4 5\nM SMT 1 2-methoxyethanol\nM END\n> <name>\n2-methoxyethanol\n\n> <abbreviation>\n2-methoxyethanol\n\n> <group>\nSalts and Solvents\n\n$$$$\n2-pentanol\n -INDIGO-11302219142D\n\n 6 5 0 0 0 0 0 0 0 0999 V2000\n -5.1971 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8980 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5991 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0009 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3000 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 2 3 1 0 0 0 0\n 3 4 1 0 0 0 0\n 4 5 1 0 0 0 0\n 4 6 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 6 1 2 3 4 5 6\nM SMT 1 2-pentanol\nM END\n> <name>\n2-pentanol\n\n> <abbreviation>\n2-pentanol\n\n> <group>\nSalts and Solvents\n\n$$$$\nbenzyl alcohol\n -INDIGO-11302219142D\n\n 8 8 0 0 0 0 0 0 0 0999 V2000\n 6.1000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8010 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3990 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8010 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3990 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1000 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3990 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 1 3 2 0 0 0 0\n 2 4 2 0 0 0 0\n 4 5 1 0 0 0 0\n 5 6 2 0 0 0 0\n 6 3 1 0 0 0 0\n 1 7 1 0 0 0 0\n 7 8 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 8 1 2 3 4 5 6 7 8\nM SMT 1 benzyl alcohol\nM END\n> <name>\nbenzyl alcohol\n\n> <abbreviation>\nbenzyl alcohol\n\n> <group>\nSalts and Solvents\n\n$$$$\ncyclohexanol\n -INDIGO-11302219142D\n\n 7 7 0 0 0 0 0 0 0 0999 V2000\n 4.2990 2.0175 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2990 0.5175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0000 -0.2325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5981 -0.2325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0000 -1.7325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5981 -1.7325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2990 -2.4825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 2 3 1 0 0 0 0\n 2 4 1 0 0 0 0\n 3 5 1 0 0 0 0\n 4 6 1 0 0 0 0\n 5 7 1 0 0 0 0\n 6 7 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 7 1 2 3 4 5 6 7\nM SMT 1 cyclohexanol\nM END\n> <name>\ncyclohexanol\n\n> <abbreviation>\ncyclohexanol\n\n> <group>\nSalts and Solvents\n\n$$$$\nethanol\n -INDIGO-11302219142D\n\n 3 2 0 0 0 0 0 0 0 0999 V2000\n 0.1714 1.2286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1276 0.4786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4266 1.2286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 2 3 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 3 1 2 3\nM SMT 1 ethyl alcohol\nM END\n> <name>\nethanol\n\n> <abbreviation>\nethyl alcohol\n\n> <group>\nSalts and Solvents\n\n$$$$\nethylene glycol\n -INDIGO-11302219142D\n\n 4 3 0 0 0 0 0 0 0 0999 V2000\n 0.1714 1.2286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1276 0.4786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4266 1.2286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7256 0.4786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 2 3 1 0 0 0 0\n 3 4 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 4 1 2 3 4\nM SMT 1 ethane-1,2-diol\nM END\n> <name>\nethylene glycol\n\n> <abbreviation>\nethane-1,2-diol\n\n> <group>\nSalts and Solvents\n\n$$$$\nglycerol\n -INDIGO-11302219142D\n\n 6 5 0 0 0 0 0 0 0 0999 V2000\n 0.9915 2.6580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2906 1.9080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5896 2.6580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5897 4.1580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8887 1.9080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1878 2.6580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 2 3 1 0 0 0 0\n 3 4 1 0 0 0 0\n 3 5 1 0 0 0 0\n 5 6 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 6 1 2 3 4 5 6\nM SMT 1 glycerol\nM END\n> <name>\nglycerol\n\n> <abbreviation>\nglycerol\n\n> <group>\nSalts and Solvents\n\n$$$$\nisoamyl alcohol\n -INDIGO-11302219142D\n\n 6 5 0 0 0 0 0 0 0 0999 V2000\n 0.1714 0.3286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4705 1.0786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1276 1.0786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4266 0.3286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7257 1.0786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4266 -1.1714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 1 3 1 0 0 0 0\n 3 4 1 0 0 0 0\n 4 5 1 0 0 0 0\n 4 6 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 6 1 2 3 4 5 6\nM SMT 1 isoamyl alcohol\nM END\n> <name>\nisoamyl alcohol\n\n> <abbreviation>\nisoamyl alcohol\n\n> <group>\nSalts and Solvents\n\n$$$$\nisobutanol\n -INDIGO-11302219142D\n\n 5 4 0 0 0 0 0 0 0 0999 V2000\n 0.1714 1.2286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1276 0.4786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4266 1.2286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7257 0.4786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4266 2.7286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 2 3 1 0 0 0 0\n 3 4 1 0 0 0 0\n 3 5 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 5 1 2 3 4 5\nM SMT 1 isobutanol\nM END\n> <name>\nisobutanol\n\n> <abbreviation>\nisobutanol\n\n> <group>\nSalts and Solvents\n\n$$$$\nmethanol\n -INDIGO-11302219142D\n\n 2 1 0 0 0 0 0 0 0 0999 V2000\n 0.0709 0.8536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5710 0.8536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 2 1 2\nM SMT 1 methyl alcohol\nM END\n> <name>\nmethanol\n\n> <abbreviation>\nmethyl alcohol\n\n> <group>\nSalts and Solvents\n\n$$$$\nt-butanol\n -INDIGO-11302219142D\n\n 5 4 0 0 0 0 0 0 0 0999 V2000\n 0.0709 0.8536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5710 0.8536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4291 0.8536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0709 2.3536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0709 -0.6464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 1 3 1 0 0 0 0\n 1 4 1 0 0 0 0\n 1 5 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 5 1 2 3 4 5\nM SMT 1 t-butanol\nM END\n> <name>\nt-butanol\n\n> <abbreviation>\nt-butanol\n\n> <group>\nSalts and Solvents\n\n$$$$\nwater\n -INDIGO-11302219142D\n\n 1 0 0 0 0 0 0 0 0 0999 V2000\n 0.7500 2.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 1 1\nM SMT 1 water\nM END\n> <name>\nwater\n\n> <abbreviation>\nwater\n\n> <group>\nSalts and Solvents\n\n$$$$\ncarbon dioxide\n -INDIGO-11302219142D\n\n 3 2 0 0 0 0 0 0 0 0999 V2000\n -1.2000 0.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7000 0.8500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3000 0.8500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0 0 0 0\n 1 3 2 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 3 1 2 3\nM SMT 1 carbon dioxide\nM END\n> <name>\ncarbon dioxide\n\n> <abbreviation>\ncarbon dioxide\n\n> <group>\nSalts and Solvents\n\n$$$$\nbenzene\n -INDIGO-11302219142D\n\n 6 6 0 0 0 0 0 0 0 0999 V2000\n 6.1000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8010 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3990 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8010 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3990 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 1 3 2 0 0 0 0\n 2 4 2 0 0 0 0\n 4 5 1 0 0 0 0\n 5 6 2 0 0 0 0\n 6 3 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 6 1 2 3 4 5 6\nM SMT 1 benzene\nM END\n> <name>\nbenzene\n\n> <abbreviation>\nbenzene\n\n> <group>\nSalts and Solvents\n\n$$$$\ncumene\n -INDIGO-11302219142D\n\n 9 9 0 0 0 0 0 0 0 0999 V2000\n 4.2989 1.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2989 0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5981 2.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0000 2.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5981 -0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0000 -0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5981 -1.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0000 -1.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2989 -2.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 1 3 1 0 0 0 0\n 1 4 1 0 0 0 0\n 2 5 2 0 0 0 0\n 2 6 1 0 0 0 0\n 5 7 1 0 0 0 0\n 6 8 2 0 0 0 0\n 7 9 2 0 0 0 0\n 8 9 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 8 1 2 3 4 5 6 7 8\nM SAL 1 1 9\nM SMT 1 cumene\nM END\n> <name>\ncumene\n\n> <abbreviation>\ncumene\n\n> <group>\nSalts and Solvents\n\n$$$$\nmesitylene\n -INDIGO-11302219142D\n\n 9 9 0 0 0 0 0 0 0 0999 V2000\n 1.2991 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2991 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5980 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5980 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8971 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2991 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2991 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 2 3 2 0 0 0 0\n 3 4 1 0 0 0 0\n 4 5 1 0 0 0 0\n 4 6 2 0 0 0 0\n 6 7 1 0 0 0 0\n 7 8 1 0 0 0 0\n 7 9 2 0 0 0 0\n 2 9 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 8 1 2 3 4 5 6 7 8\nM SAL 1 1 9\nM SMT 1 mesitylene\nM END\n> <name>\nmesitylene\n\n> <abbreviation>\nmesitylene\n\n> <group>\nSalts and Solvents\n\n$$$$\ntoluene\n -INDIGO-11302219142D\n\n 7 7 0 0 0 0 0 0 0 0999 V2000\n 6.1000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8010 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3990 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8010 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3990 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1000 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 1 3 2 0 0 0 0\n 2 4 2 0 0 0 0\n 4 5 1 0 0 0 0\n 5 6 2 0 0 0 0\n 6 3 1 0 0 0 0\n 1 7 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 7 1 2 3 4 5 6 7\nM SMT 1 toluene\nM END\n> <name>\ntoluene\n\n> <abbreviation>\ntoluene\n\n> <group>\nSalts and Solvents\n\n$$$$\nn,n-dimethylaniline\n -INDIGO-11302219142D\n\n 9 9 0 0 0 0 0 0 0 0999 V2000\n 4.2989 1.8750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2989 0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5981 -0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0000 -0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5981 2.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0000 2.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5981 -1.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0000 -1.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2989 -2.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 1 5 1 0 0 0 0\n 1 6 1 0 0 0 0\n 2 3 2 0 0 0 0\n 2 4 1 0 0 0 0\n 3 7 1 0 0 0 0\n 4 8 2 0 0 0 0\n 7 9 2 0 0 0 0\n 8 9 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 8 1 2 3 4 5 6 7 8\nM SAL 1 1 9\nM SMT 1 N,N-dimethylaniline\nM END\n> <name>\nn,n-dimethylaniline\n\n> <abbreviation>\nN,N-dimethylaniline\n\n> <group>\nSalts and Solvents\n\n$$$$\npyridine\n -INDIGO-11302219142D\n\n 6 6 0 0 0 0 0 0 0 0999 V2000\n 6.1000 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8010 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3990 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8010 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3990 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 1 3 2 0 0 0 0\n 2 4 2 0 0 0 0\n 4 5 1 0 0 0 0\n 5 6 2 0 0 0 0\n 6 3 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 6 1 2 3 4 5 6\nM SMT 1 pyridine\nM END\n> <name>\npyridine\n\n> <abbreviation>\npyridine\n\n> <group>\nSalts and Solvents\n\n$$$$\ntriethylamine\n -INDIGO-11302219142D\n\n 7 6 0 0 0 0 0 0 0 0999 V2000\n 1.5000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2010 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7990 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0980 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0980 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 1 3 1 0 0 0 0\n 1 4 1 0 0 0 0\n 2 5 1 0 0 0 0\n 4 6 1 0 0 0 0\n 3 7 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 7 1 2 3 4 5 6 7\nM SMT 1 triethylamine\nM END\n> <name>\ntriethylamine\n\n> <abbreviation>\ntriethylamine\n\n> <group>\nSalts and Solvents\n\n$$$$\nacetonitrile\n -INDIGO-11302219142D\n\n 3 2 0 0 0 0 0 0 0 0999 V2000\n 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 3 0 0 0 0\n 1 3 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 3 1 2 3\nM SMT 1 acetonitrile\nM END\n> <name>\nacetonitrile\n\n> <abbreviation>\nacetonitrile\n\n> <group>\nSalts and Solvents\n\n$$$$\ndimethyl acetamide\n -INDIGO-11302219142D\n\n 6 5 0 0 0 0 0 0 0 0999 V2000\n 2.7990 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7990 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0980 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5000 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5000 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2009 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0 0 0 0\n 1 3 1 0 0 0 0\n 1 4 1 0 0 0 0\n 4 5 1 0 0 0 0\n 4 6 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 6 1 2 3 4 5 6\nM SMT 1 dimethyl acetamide\nM END\n> <name>\ndimethyl acetamide\n\n> <abbreviation>\ndimethyl acetamide\n\n> <group>\nSalts and Solvents\n\n$$$$\ndimethyl formamide\n -INDIGO-11302219142D\n\n 6 5 0 0 0 0 0 0 0 0999 V2000\n 2.7990 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7990 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0980 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5000 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5000 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2009 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0 0 0 0\n 1 3 1 0 0 0 0\n 1 4 1 0 0 0 0\n 4 5 1 0 0 0 0\n 4 6 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 6 1 2 3 4 5 6\nM SMT 1 DMF\nM END\n> <name>\ndimethyl formamide\n\n> <abbreviation>\nDMF\n\n> <group>\nSalts and Solvents\n\n$$$$\ndimethyl sulfoxide\n -INDIGO-11302219142D\n\n 4 3 0 0 0 0 0 0 0 0999 V2000\n 1.5000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2010 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5000 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 1 3 1 0 0 0 0\n 1 4 2 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 4 1 2 3 4\nM SMT 1 DMSO\nM END\n> <name>\ndimethyl sulfoxide\n\n> <abbreviation>\nDMSO\n\n> <group>\nSalts and Solvents\n\n$$$$\ndimethylpropylene urea\n -INDIGO-11302219142D\n\n 9 9 0 0 0 0 0 0 0 0999 V2000\n 3.4378 2.0544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1388 1.3044 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1387 -0.1955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8397 -0.9455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4593 -0.1956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4593 1.3044 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7584 2.0545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8397 2.0544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8397 3.5545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 2 3 1 0 0 0 0\n 3 4 1 0 0 0 0\n 4 5 1 0 0 0 0\n 5 6 1 0 0 0 0\n 6 7 1 0 0 0 0\n 6 8 1 0 0 0 0\n 2 8 1 0 0 0 0\n 8 9 2 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 8 1 2 3 4 5 6 7 8\nM SAL 1 1 9\nM SMT 1 dimethylpropylene urea\nM END\n> <name>\ndimethylpropylene urea\n\n> <abbreviation>\ndimethylpropylene urea\n\n> <group>\nSalts and Solvents\n\n$$$$\nformamide\n -INDIGO-11302219142D\n\n 4 3 0 0 0 0 0 0 0 0999 V2000\n 0.2485 -6.0342 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5476 -5.2841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5476 -3.7842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8467 -6.0341 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 2 3 2 0 0 0 0\n 2 4 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 4 1 2 3 4\nM SMT 1 formamide\nM END\n> <name>\nformamide\n\n> <abbreviation>\nformamide\n\n> <group>\nSalts and Solvents\n\n$$$$\nn-methyl-2-pyrrolidone\n -INDIGO-11302219142D\n\n 7 7 0 0 0 0 0 0 0 0999 V2000\n 0.7500 2.3100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4600 1.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9600 1.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7500 3.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3860 1.8953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3 2 1 0 0 0 0\n 2 1 1 0 0 0 0\n 1 4 1 0 0 0 0\n 4 5 1 0 0 0 0\n 5 3 1 0 0 0 0\n 1 6 1 0 0 0 0\n 4 7 2 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 7 1 2 3 4 5 6 7\nM SMT 1 N-methyl-2-pyrrolidone\nM END\n> <name>\nn-methyl-2-pyrrolidone\n\n> <abbreviation>\nN-methyl-2-pyrrolidone\n\n> <group>\nSalts and Solvents\n\n$$$$\nn-methylformamide\n -INDIGO-11302219142D\n\n 5 4 0 0 0 0 0 0 0 0999 V2000\n 0.1009 0.5500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4000 1.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4000 2.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6990 0.5500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1981 1.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 2 3 2 0 0 0 0\n 2 4 1 0 0 0 0\n 1 5 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 5 1 2 3 4 5\nM SMT 1 N-methylformamide\nM END\n> <name>\nn-methylformamide\n\n> <abbreviation>\nN-methylformamide\n\n> <group>\nSalts and Solvents\n\n$$$$\npropane nitrile\n -INDIGO-11302219142D\n\n 4 3 0 0 0 0 0 0 0 0999 V2000\n 6.8971 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5981 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 4 3 0 0 0 0\n 2 3 1 0 0 0 0\n 2 4 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 4 1 2 3 4\nM SMT 1 propane nitrile\nM END\n> <name>\npropane nitrile\n\n> <abbreviation>\npropane nitrile\n\n> <group>\nSalts and Solvents\n\n$$$$\nsulfolane\n -INDIGO-11302219142D\n\n 7 7 0 0 0 0 0 0 0 0999 V2000\n 0.7500 2.3100 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4600 1.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9600 1.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5000 3.6090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0673 3.5678 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3 2 1 0 0 0 0\n 2 1 1 0 0 0 0\n 1 4 1 0 0 0 0\n 4 5 1 0 0 0 0\n 5 3 1 0 0 0 0\n 1 6 2 0 0 0 0\n 1 7 2 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 7 1 2 3 4 5 6 7\nM SMT 1 sulfolane\nM END\n> <name>\nsulfolane\n\n> <abbreviation>\nsulfolane\n\n> <group>\nSalts and Solvents\n\n$$$$\namyl acetate\n -INDIGO-11302219142D\n\n 9 8 0 0 0 0 0 0 0 0999 V2000\n 5.8307 0.3714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1297 -0.3786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5316 -0.3786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8307 1.8714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2326 0.3714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9335 -0.3785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6345 0.3715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6646 -0.3785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9636 0.3715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 1 3 1 0 0 0 0\n 1 4 2 0 0 0 0\n 3 5 1 0 0 0 0\n 5 6 1 0 0 0 0\n 6 7 1 0 0 0 0\n 7 8 1 0 0 0 0\n 8 9 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 8 1 2 3 4 5 6 7 8\nM SAL 1 1 9\nM SMT 1 amyl acetate\nM END\n> <name>\namyl acetate\n\n> <abbreviation>\namyl acetate\n\n> <group>\nSalts and Solvents\n\n$$$$\nbutyl acetate\n -INDIGO-11302219142D\n\n 8 7 0 0 0 0 0 0 0 0999 V2000\n 7.5466 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 8.8456 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9486 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6495 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2476 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3505 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.8456 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.1446 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 5 1 0 0 0 0\n 1 7 1 0 0 0 0\n 2 7 2 0 0 0 0\n 3 4 1 0 0 0 0\n 3 5 1 0 0 0 0\n 4 6 1 0 0 0 0\n 7 8 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 8 1 2 3 4 5 6 7 8\nM SMT 1 butyl acetate\nM END\n> <name>\nbutyl acetate\n\n> <abbreviation>\nbutyl acetate\n\n> <group>\nSalts and Solvents\n\n$$$$\ndimethyl carbonate\n -INDIGO-11302219142D\n\n 6 5 0 0 0 0 0 0 0 0999 V2000\n 0.5429 -0.3429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5429 1.1571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7562 -1.0929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8419 -1.0929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0552 -0.3429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1409 -0.3429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0 0 0 0\n 1 3 1 0 0 0 0\n 1 4 1 0 0 0 0\n 3 5 1 0 0 0 0\n 4 6 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 6 1 2 3 4 5 6\nM SMT 1 dimethyl carbonate\nM END\n> <name>\ndimethyl carbonate\n\n> <abbreviation>\ndimethyl carbonate\n\n> <group>\nSalts and Solvents\n\n$$$$\nethyl acetate\n -INDIGO-11302219142D\n\n 6 5 0 0 0 0 0 0 0 0999 V2000\n 2.7079 -0.3429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7079 1.1571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0070 -1.0929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4089 -1.0929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1099 -0.3429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1891 -1.0929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0 0 0 0\n 1 3 1 0 0 0 0\n 1 4 1 0 0 0 0\n 4 5 1 0 0 0 0\n 5 6 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 6 1 2 3 4 5 6\nM SMT 1 ethyl acetate\nM END\n> <name>\nethyl acetate\n\n> <abbreviation>\nethyl acetate\n\n> <group>\nSalts and Solvents\n\n$$$$\nethyl formate\n -INDIGO-11302219142D\n\n 6 5 0 0 0 0 0 0 0 0999 V2000\n 5.8087 -2.6404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8087 -1.1506 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5094 -3.4018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2098 -2.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9103 -3.4018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1078 -3.3904 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 2 0 0 0 0\n 3 1 1 0 0 0 0\n 4 3 1 0 0 0 0\n 5 4 1 0 0 0 0\n 1 6 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 6 1 2 3 4 5 6\nM SMT 1 ethyl formate\nM END\n> <name>\nethyl formate\n\n> <abbreviation>\nethyl formate\n\n> <group>\nSalts and Solvents\n\n$$$$\nethyl lactate\n -INDIGO-11302219142D\n\n 8 7 0 0 0 0 0 0 0 0999 V2000\n -0.3480 1.2991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9509 2.0491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2500 1.2991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5491 2.0491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5491 3.5491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8480 1.2991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1471 2.0491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8480 -0.2009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 2 3 1 0 0 0 0\n 3 4 1 0 0 0 0\n 4 5 2 0 0 0 0\n 4 6 1 0 0 0 0\n 6 7 1 0 0 0 0\n 6 8 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 8 1 2 3 4 5 6 7 8\nM SMT 1 ethyl lactate\nM END\n> <name>\nethyl lactate\n\n> <abbreviation>\nethyl lactate\n\n> <group>\nSalts and Solvents\n\n$$$$\nethyl propionate\n -INDIGO-11302219142D\n\n 7 6 0 0 0 0 0 0 0 0999 V2000\n -0.3480 1.2991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9509 2.0491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2500 1.2991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5491 2.0491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5491 3.5491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8480 1.2991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1471 2.0491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 2 3 1 0 0 0 0\n 3 4 1 0 0 0 0\n 4 5 2 0 0 0 0\n 4 6 1 0 0 0 0\n 6 7 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 7 1 2 3 4 5 6 7\nM SMT 1 ethyl propionate\nM END\n> <name>\nethyl propionate\n\n> <abbreviation>\nethyl propionate\n\n> <group>\nSalts and Solvents\n\n$$$$\nethylene carbonate\n -INDIGO-11302219142D\n\n 6 6 0 0 0 0 0 0 0 0999 V2000\n 1.0323 3.5259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0323 2.0259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2458 1.1443 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7823 -0.2824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2824 -0.2824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1813 1.1443 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0 0 0 0\n 2 3 1 0 0 0 0\n 3 4 1 0 0 0 0\n 4 5 1 0 0 0 0\n 5 6 1 0 0 0 0\n 2 6 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 6 1 2 3 4 5 6\nM SMT 1 ethylene carbonate\nM END\n> <name>\nethylene carbonate\n\n> <abbreviation>\nethylene carbonate\n\n> <group>\nSalts and Solvents\n\n$$$$\nisobutyl acetate\n -INDIGO-11302219142D\n\n 8 7 0 0 0 0 0 0 0 0999 V2000\n 4.4399 -0.3429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4399 1.1571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7390 -1.0929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1409 -1.0929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8419 -0.3429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5429 -1.0929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5429 -2.5929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7561 -0.3429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0 0 0 0\n 1 3 1 0 0 0 0\n 1 4 1 0 0 0 0\n 4 5 1 0 0 0 0\n 5 6 1 0 0 0 0\n 6 7 1 0 0 0 0\n 6 8 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 8 1 2 3 4 5 6 7 8\nM SMT 1 isobutyl acetate\nM END\n> <name>\nisobutyl acetate\n\n> <abbreviation>\nisobutyl acetate\n\n> <group>\nSalts and Solvents\n\n$$$$\nisopropyl acetate\n -INDIGO-11302219142D\n\n 7 6 0 0 0 0 0 0 0 0999 V2000\n 3.1409 -0.3429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1409 1.1571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4400 -1.0929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8419 -1.0929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5429 -0.3429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7561 -1.0929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5429 1.1571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0 0 0 0\n 1 3 1 0 0 0 0\n 1 4 1 0 0 0 0\n 4 5 1 0 0 0 0\n 5 6 1 0 0 0 0\n 5 7 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 7 1 2 3 4 5 6 7\nM SMT 1 isopropyl acetate\nM END\n> <name>\nisopropyl acetate\n\n> <abbreviation>\nisopropyl acetate\n\n> <group>\nSalts and Solvents\n\n$$$$\nmethyl acetate\n -INDIGO-11302219142D\n\n 5 4 0 0 0 0 0 0 0 0999 V2000\n 0.5429 -0.3429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5429 1.1571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7562 -1.0929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8419 -1.0929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1409 -0.3429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0 0 0 0\n 1 3 1 0 0 0 0\n 1 4 1 0 0 0 0\n 4 5 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 5 1 2 3 4 5\nM SMT 1 methyl acetate\nM END\n> <name>\nmethyl acetate\n\n> <abbreviation>\nmethyl acetate\n\n> <group>\nSalts and Solvents\n\n$$$$\nmethyl formate\n -INDIGO-11302219142D\n\n 5 4 0 0 0 0 0 0 0 0999 V2000\n 1.5821 -0.3429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5821 1.1571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8812 -1.0929 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2831 -1.0929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0159 -0.3429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0 0 0 0\n 1 3 1 0 0 0 0\n 1 4 1 0 0 0 0\n 4 5 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 5 1 2 3 4 5\nM SMT 1 methyl formate\nM END\n> <name>\nmethyl formate\n\n> <abbreviation>\nmethyl formate\n\n> <group>\nSalts and Solvents\n\n$$$$\nmethyl lactate\n -INDIGO-11302219142D\n\n 7 6 0 0 0 0 0 0 0 0999 V2000\n 7.6971 -2.1071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3980 -2.8571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0991 -2.1071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0991 -0.6071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8000 -2.8571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5009 -2.1071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8000 -4.3571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 2 3 1 0 0 0 0\n 3 4 2 0 0 0 0\n 3 5 1 0 0 0 0\n 5 6 1 0 0 0 0\n 5 7 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 7 1 2 3 4 5 6 7\nM SMT 1 methyl lactate\nM END\n> <name>\nmethyl lactate\n\n> <abbreviation>\nmethyl lactate\n\n> <group>\nSalts and Solvents\n\n$$$$\nn-octylacetate\n -INDIGO-11302219142D\n\n 12 11 0 0 0 0 0 0 0 0999 V2000\n 7.7009 4.9462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.0000 5.6962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.2991 4.9462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.5980 5.6962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.8971 4.9462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.1962 5.6962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 15.4953 4.9462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 16.7942 5.6962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 18.0933 4.9462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 19.3924 5.6962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 20.6913 4.9462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 19.3924 7.1962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 2 3 1 0 0 0 0\n 3 4 1 0 0 0 0\n 4 5 1 0 0 0 0\n 5 6 1 0 0 0 0\n 6 7 1 0 0 0 0\n 7 8 1 0 0 0 0\n 8 9 1 0 0 0 0\n 9 10 1 0 0 0 0\n 10 11 1 0 0 0 0\n 10 12 2 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 8 1 2 3 4 5 6 7 8\nM SAL 1 4 9 10 11 12\nM SMT 1 n-octylacetate\nM END\n> <name>\nn-octylacetate\n\n> <abbreviation>\nn-octylacetate\n\n> <group>\nSalts and Solvents\n\n$$$$\npropyl acetate\n -INDIGO-11302219142D\n\n 7 6 0 0 0 0 0 0 0 0999 V2000\n 6.3403 -0.1607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6395 2.0893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7423 -0.1607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0413 0.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4433 0.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6395 0.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.9385 -0.1607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 4 1 0 0 0 0\n 1 6 1 0 0 0 0\n 2 6 2 0 0 0 0\n 3 4 1 0 0 0 0\n 3 5 1 0 0 0 0\n 6 7 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 7 1 2 3 4 5 6 7\nM SMT 1 propyl acetate\nM END\n> <name>\npropyl acetate\n\n> <abbreviation>\npropyl acetate\n\n> <group>\nSalts and Solvents\n\n$$$$\npropylene carbonate\n -INDIGO-11302219142D\n\n 7 7 0 0 0 0 0 0 0 0999 V2000\n 0.5661 -1.8745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5661 -0.3746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6474 0.5071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1839 1.9338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3160 1.9338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1978 3.1472 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7797 0.5071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 2 3 1 0 0 0 0\n 3 4 1 0 0 0 0\n 4 5 1 0 0 0 0\n 5 6 2 0 0 0 0\n 5 7 1 0 0 0 0\n 2 7 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 7 1 2 3 4 5 6 7\nM SMT 1 propylene carbonate\nM END\n> <name>\npropylene carbonate\n\n> <abbreviation>\npropylene carbonate\n\n> <group>\nSalts and Solvents\n\n$$$$\nt-butyl acetate\n -INDIGO-11302219142D\n\n 8 7 0 0 0 0 0 0 0 0999 V2000\n 6.0125 -7.4927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7134 -6.7427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7134 -5.2428 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4144 -7.4928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1153 -6.7428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8163 -5.9928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3653 -8.0418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8653 -5.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 2 3 2 0 0 0 0\n 2 4 1 0 0 0 0\n 4 5 1 0 0 0 0\n 5 6 1 0 0 0 0\n 5 7 1 0 0 0 0\n 5 8 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 8 1 2 3 4 5 6 7 8\nM SMT 1 t-butyl acetate\nM END\n> <name>\nt-butyl acetate\n\n> <abbreviation>\nt-butyl acetate\n\n> <group>\nSalts and Solvents\n\n$$$$\n1,2-dimethoxyethane\n -INDIGO-11302219142D\n\n 6 5 0 0 0 0 0 0 0 0999 V2000\n -0.0857 0.1714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2133 -0.5786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5124 0.1714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3848 -0.5786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8114 -0.5786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6838 0.1714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 2 3 1 0 0 0 0\n 1 4 1 0 0 0 0\n 3 5 1 0 0 0 0\n 4 6 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 6 1 2 3 4 5 6\nM SMT 1 1,2-dimethoxyethane\nM END\n> <name>\n1,2-dimethoxyethane\n\n> <abbreviation>\n1,2-dimethoxyethane\n\n> <group>\nSalts and Solvents\n\n$$$$\n1,4-dioxane\n -INDIGO-11302219142D\n\n 6 6 0 0 0 0 0 0 0 0999 V2000\n 3.9490 -2.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6500 -3.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6500 -4.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9490 -5.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2481 -4.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2481 -3.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2 3 1 0 0 0 0\n 2 1 1 0 0 0 0\n 3 4 1 0 0 0 0\n 4 5 1 0 0 0 0\n 5 6 1 0 0 0 0\n 6 1 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 6 1 2 3 4 5 6\nM SMT 1 1,4-dioxane\nM END\n> <name>\n1,4-dioxane\n\n> <abbreviation>\n1,4-dioxane\n\n> <group>\nSalts and Solvents\n\n$$$$\n2-methyl tetrahydrofuran\n -INDIGO-11302219142D\n\n 6 6 0 0 0 0 0 0 0 0999 V2000\n 0.7500 2.3100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4600 1.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9600 1.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3860 1.8953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3 2 1 0 0 0 0\n 2 1 1 0 0 0 0\n 1 4 1 0 0 0 0\n 4 5 1 0 0 0 0\n 5 3 1 0 0 0 0\n 4 6 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 6 1 2 3 4 5 6\nM SMT 1 2-methyl tetrahydrofuran\nM END\n> <name>\n2-methyl tetrahydrofuran\n\n> <abbreviation>\n2-methyl tetrahydrofuran\n\n> <group>\nSalts and Solvents\n\n$$$$\nanisole\n -INDIGO-11302219142D\n\n 8 8 0 0 0 0 0 0 0 0999 V2000\n 6.1000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8010 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3990 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8010 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3990 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1000 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3990 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 1 3 2 0 0 0 0\n 2 4 2 0 0 0 0\n 4 5 1 0 0 0 0\n 5 6 2 0 0 0 0\n 6 3 1 0 0 0 0\n 1 7 1 0 0 0 0\n 7 8 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 8 1 2 3 4 5 6 7 8\nM SMT 1 anisole\nM END\n> <name>\nanisole\n\n> <abbreviation>\nanisole\n\n> <group>\nSalts and Solvents\n\n$$$$\nbutyl carbitol\n -INDIGO-11302219142D\n\n 11 10 0 0 0 0 0 0 0 0999 V2000\n -0.2227 -3.0342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0742 -3.7829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3750 -3.0387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6719 -3.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9782 -3.0336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2751 -3.7823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.5758 -3.0382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.8728 -3.7870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 10.1792 -3.0330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.4761 -3.7817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.7768 -3.0376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 2 3 1 0 0 0 0\n 3 4 1 0 0 0 0\n 4 5 1 0 0 0 0\n 5 6 1 0 0 0 0\n 6 7 1 0 0 0 0\n 7 8 1 0 0 0 0\n 8 9 1 0 0 0 0\n 9 10 1 0 0 0 0\n 10 11 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 8 1 2 3 4 5 6 7 8\nM SAL 1 3 9 10 11\nM SMT 1 butyl carbitol\nM END\n> <name>\nbutyl carbitol\n\n> <abbreviation>\nbutyl carbitol\n\n> <group>\nSalts and Solvents\n\n$$$$\ncyclopentyl methyl ether\n -INDIGO-11302219142D\n\n 7 7 0 0 0 0 0 0 0 0999 V2000\n 6.1000 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8010 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3990 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5053 1.7481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3855 0.7467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4886 -0.4632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9950 -0.6239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 1 3 1 0 0 0 0\n 5 4 1 0 0 0 0\n 4 2 1 0 0 0 0\n 2 6 1 0 0 0 0\n 6 7 1 0 0 0 0\n 7 5 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 7 1 2 3 4 5 6 7\nM SMT 1 cyclopentyl methyl ether\nM END\n> <name>\ncyclopentyl methyl ether\n\n> <abbreviation>\ncyclopentyl methyl ether\n\n> <group>\nSalts and Solvents\n\n$$$$\ndibutyl ether\n -INDIGO-11302219142D\n\n 9 8 0 0 0 0 0 0 0 0999 V2000\n 5.4509 4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.0491 4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.3480 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.6470 4.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 11.9461 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.2452 4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.5441 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 15.8432 4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 2 3 1 0 0 0 0\n 3 4 1 0 0 0 0\n 4 5 1 0 0 0 0\n 5 6 1 0 0 0 0\n 6 7 1 0 0 0 0\n 7 8 1 0 0 0 0\n 8 9 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 8 1 2 3 4 5 6 7 8\nM SAL 1 1 9\nM SMT 1 dibutyl ether\nM END\n> <name>\ndibutyl ether\n\n> <abbreviation>\ndibutyl ether\n\n> <group>\nSalts and Solvents\n\n$$$$\ndiethyl ether\n -INDIGO-11302219142D\n\n 5 4 0 0 0 0 0 0 0 0999 V2000\n 6.1000 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3990 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8010 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5019 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.6980 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 1 3 1 0 0 0 0\n 3 4 1 0 0 0 0\n 2 5 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 5 1 2 3 4 5\nM SMT 1 ether\nM END\n> <name>\ndiethyl ether\n\n> <abbreviation>\nether\n\n> <group>\nSalts and Solvents\n\n$$$$\ndiethylene glycol\n -INDIGO-11302219142D\n\n 7 6 0 0 0 0 0 0 0 0999 V2000\n 7.7875 -1.4835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4896 -2.2328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1892 -1.4790 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8854 -2.2317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5884 -1.4840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2906 -2.2333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 9.0845 -2.2313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 1 7 1 0 0 0 0\n 2 3 1 0 0 0 0\n 3 4 1 0 0 0 0\n 4 5 1 0 0 0 0\n 5 6 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 7 1 2 3 4 5 6 7\nM SMT 1 diethylene glycol\nM END\n> <name>\ndiethylene glycol\n\n> <abbreviation>\ndiethylene glycol\n\n> <group>\nSalts and Solvents\n\n$$$$\ndiglyme\n -INDIGO-11302219142D\n\n 9 8 0 0 0 0 0 0 0 0999 V2000\n -0.0857 0.1714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2133 -0.5786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5124 0.1714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3848 -0.5786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8114 -0.5786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6838 0.1714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9828 -0.5786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2818 0.1714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -6.5809 -0.5786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 2 3 1 0 0 0 0\n 1 4 1 0 0 0 0\n 3 5 1 0 0 0 0\n 4 6 1 0 0 0 0\n 6 7 1 0 0 0 0\n 7 8 1 0 0 0 0\n 8 9 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 8 1 2 3 4 5 6 7 8\nM SAL 1 1 9\nM SMT 1 diglyme\nM END\n> <name>\ndiethylene glycol dimethyl ether\n\n> <abbreviation>\ndiglyme\n\n> <group>\nSalts and Solvents\n\n$$$$\ndiisopropyl ether\n -INDIGO-11302219142D\n\n 7 6 0 0 0 0 0 0 0 0999 V2000\n 5.5971 2.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2980 3.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2980 5.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9991 2.8500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7000 3.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4009 2.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7000 5.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 2 3 1 0 0 0 0\n 2 4 1 0 0 0 0\n 4 5 1 0 0 0 0\n 5 6 1 0 0 0 0\n 5 7 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 7 1 2 3 4 5 6 7\nM SMT 1 diisopropyl ether\nM END\n> <name>\ndiisopropyl ether\n\n> <abbreviation>\ndiisopropyl ether\n\n> <group>\nSalts and Solvents\n\n$$$$\ndimethyl ether\n -INDIGO-11302219142D\n\n 3 2 0 0 0 0 0 0 0 0999 V2000\n 4.2989 -0.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5980 0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9999 0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 1 3 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 3 1 2 3\nM SMT 1 dimethyl ether\nM END\n> <name>\ndimethyl ether\n\n> <abbreviation>\ndimethyl ether\n\n> <group>\nSalts and Solvents\n\n$$$$\ndiphenyl ether\n -INDIGO-11302219142D\n\n 13 14 0 0 0 0 0 0 0 0999 V2000\n 7.1190 1.0305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8200 0.2805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8200 -1.2196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5210 -1.9696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2219 -1.2195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2219 0.2805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5209 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4181 0.2804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.7171 1.0304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.0161 0.2805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.0161 -1.2194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.7170 -1.9694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4180 -1.2195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 2 3 2 0 0 0 0\n 3 4 1 0 0 0 0\n 4 5 2 0 0 0 0\n 5 6 1 0 0 0 0\n 6 7 2 0 0 0 0\n 2 7 1 0 0 0 0\n 1 8 1 0 0 0 0\n 8 9 2 0 0 0 0\n 9 10 1 0 0 0 0\n 10 11 2 0 0 0 0\n 11 12 1 0 0 0 0\n 12 13 2 0 0 0 0\n 8 13 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 8 1 2 3 4 5 6 7 8\nM SAL 1 5 9 10 11 12 13\nM SMT 1 diphenyl ether\nM END\n> <name>\ndiphenyl ether\n\n> <abbreviation>\ndiphenyl ether\n\n> <group>\nSalts and Solvents\n\n$$$$\nethoxybenzene\n -INDIGO-11302219142D\n\n 9 9 0 0 0 0 0 0 0 0999 V2000\n 0.0000 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0000 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2991 3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2991 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5980 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5980 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2991 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 2 3 1 0 0 0 0\n 3 4 1 0 0 0 0\n 4 5 2 0 0 0 0\n 5 6 1 0 0 0 0\n 6 7 2 0 0 0 0\n 7 8 1 0 0 0 0\n 8 9 2 0 0 0 0\n 4 9 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 8 1 2 3 4 5 6 7 8\nM SAL 1 1 9\nM SMT 1 ethoxybenzene\nM END\n> <name>\nethoxybenzene\n\n> <abbreviation>\nethoxybenzene\n\n> <group>\nSalts and Solvents\n\n$$$$\nmethyl t-butyl ether\n -INDIGO-11302219142D\n\n 6 5 0 0 0 0 0 0 0 0999 V2000\n 6.1000 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8010 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3990 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5019 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0510 2.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5510 -0.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 1 3 1 0 0 0 0\n 2 4 1 0 0 0 0\n 2 5 1 0 0 0 0\n 2 6 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 6 1 2 3 4 5 6\nM SMT 1 methyl t-butyl ether\nM END\n> <name>\nmethyl t-butyl ether\n\n> <abbreviation>\nmethyl t-butyl ether\n\n> <group>\nSalts and Solvents\n\n$$$$\nt-amyl methyl ether\n -INDIGO-11302219142D\n\n 7 6 0 0 0 0 0 0 0 0999 V2000\n 6.8972 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5982 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8482 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3482 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.1962 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 1 7 1 0 0 0 0\n 2 3 1 0 0 0 0\n 2 4 1 0 0 0 0\n 2 5 1 0 0 0 0\n 3 6 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 7 1 2 3 4 5 6 7\nM SMT 1 t-amyl methyl ether\nM END\n> <name>\nt-amyl methyl ether\n\n> <abbreviation>\nt-amyl methyl ether\n\n> <group>\nSalts and Solvents\n\n$$$$\nt-butylethyl ether\n -INDIGO-11302219142D\n\n 7 6 0 0 0 0 0 0 0 0999 V2000\n 2.3688 -7.1130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0698 -7.8630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2293 -7.1129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5283 -7.8629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8274 -8.6129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2783 -6.5639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7783 -9.1620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 2 3 1 0 0 0 0\n 3 4 1 0 0 0 0\n 4 5 1 0 0 0 0\n 4 6 1 0 0 0 0\n 4 7 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 7 1 2 3 4 5 6 7\nM SMT 1 t-butylethyl ether\nM END\n> <name>\nt-butylethyl ether\n\n> <abbreviation>\nt-butylethyl ether\n\n> <group>\nSalts and Solvents\n\n$$$$\ntetrahydrofuran\n -INDIGO-11302219142D\n\n 5 5 0 0 0 0 0 0 0 0999 V2000\n 0.7500 2.3100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4600 1.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9600 1.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3 2 1 0 0 0 0\n 2 1 1 0 0 0 0\n 1 4 1 0 0 0 0\n 4 5 1 0 0 0 0\n 5 3 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 5 1 2 3 4 5\nM SMT 1 THF\nM END\n> <name>\ntetrahydrofuran\n\n> <abbreviation>\nTHF\n\n> <group>\nSalts and Solvents\n\n$$$$\ntriethylene glycol\n -INDIGO-11302219142D\n\n 10 9 0 0 0 0 0 0 0 0999 V2000\n 4.1520 3.8971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4509 4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.0491 4.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 9.3480 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.6471 4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.9462 3.8971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 13.2453 4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.5442 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 15.8433 4.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 2 3 1 0 0 0 0\n 3 4 1 0 0 0 0\n 4 5 1 0 0 0 0\n 5 6 1 0 0 0 0\n 6 7 1 0 0 0 0\n 7 8 1 0 0 0 0\n 8 9 1 0 0 0 0\n 9 10 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 8 1 2 3 4 5 6 7 8\nM SAL 1 2 9 10\nM SMT 1 triethylene glycol\nM END\n> <name>\ntriethylene glycol\n\n> <abbreviation>\ntriethylene glycol\n\n> <group>\nSalts and Solvents\n\n$$$$\n1,2,4-trichlorobenzene\n -INDIGO-11302219142D\n\n 9 9 0 0 0 0 0 0 0 0999 V2000\n 2.2506 -3.8983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9991 -2.5989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2506 -1.2994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7485 -1.2994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0000 -2.5989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7485 -3.8983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0000 -5.1978 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9991 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 1 6 2 0 0 0 0\n 2 3 2 0 0 0 0\n 3 4 1 0 0 0 0\n 3 9 1 0 0 0 0\n 4 5 2 0 0 0 0\n 4 8 1 0 0 0 0\n 5 6 1 0 0 0 0\n 6 7 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 8 1 2 3 4 5 6 7 8\nM SAL 1 1 9\nM SMT 1 1,2,4-trichlorobenzene\nM END\n> <name>\n1,2,4-trichlorobenzene\n\n> <abbreviation>\n1,2,4-trichlorobenzene\n\n> <group>\nSalts and Solvents\n\n$$$$\n1,2-dichlorobenzene\n -INDIGO-11302219142D\n\n 8 8 0 0 0 0 0 0 0 0999 V2000\n 0.9558 -0.8403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4581 -0.8408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2048 0.4582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4555 1.7560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9571 1.7589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2065 0.4576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2078 3.0567 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2060 3.0573 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 1 6 2 0 0 0 0\n 2 3 2 0 0 0 0\n 3 4 1 0 0 0 0\n 4 5 2 0 0 0 0\n 4 8 1 0 0 0 0\n 5 6 1 0 0 0 0\n 5 7 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 8 1 2 3 4 5 6 7 8\nM SMT 1 1,2-dichlorobenzene\nM END\n> <name>\n1,2-dichlorobenzene\n\n> <abbreviation>\n1,2-dichlorobenzene\n\n> <group>\nSalts and Solvents\n\n$$$$\n1,2-dichloroethane\n -INDIGO-11302219142D\n\n 4 3 0 0 0 0 0 0 0 0999 V2000\n -0.2571 0.8286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0419 1.5786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3409 0.8286 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5562 1.5786 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 2 3 1 0 0 0 0\n 1 4 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 4 1 2 3 4\nM SMT 1 DCE\nM END\n> <name>\n1,2-dichloroethane\n\n> <abbreviation>\nDCE\n\n> <group>\nSalts and Solvents\n\n$$$$\n2,2,2-trifluoroethanol\n -INDIGO-11302219142D\n\n 6 5 0 0 0 0 0 0 0 0999 V2000\n 2.3661 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0670 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0670 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0670 1.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4330 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5670 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 2 3 1 0 0 0 0\n 3 4 1 0 0 0 0\n 3 5 1 0 0 0 0\n 3 6 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 6 1 2 3 4 5 6\nM SMT 1 2,2,2-trifluoroethanol\nM END\n> <name>\n2,2,2-trifluoroethanol\n\n> <abbreviation>\n2,2,2-trifluoroethanol\n\n> <group>\nSalts and Solvents\n\n$$$$\n2,3,4-trifluorotoluene\n -INDIGO-11302219142D\n\n 10 10 0 0 0 0 0 0 0 0999 V2000\n 4.0898 1.7173 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0899 1.7173 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5899 -0.8808 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0898 -0.8807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8398 0.4183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8399 -2.1798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3399 0.4182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5898 -0.8807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3399 -2.1798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0899 -0.8808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 5 1 0 0 0 0\n 2 7 1 0 0 0 0\n 3 10 1 0 0 0 0\n 4 5 2 0 0 0 0\n 4 6 1 0 0 0 0\n 4 8 1 0 0 0 0\n 5 7 1 0 0 0 0\n 6 9 2 0 0 0 0\n 7 10 2 0 0 0 0\n 9 10 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 8 1 2 3 4 5 6 7 8\nM SAL 1 2 9 10\nM SMT 1 2,3,4-trifluorotoluene\nM END\n> <name>\n2,3,4-trifluorotoluene\n\n> <abbreviation>\n2,3,4-trifluorotoluene\n\n> <group>\nSalts and Solvents\n\n$$$$\ncarbon tetrachloride\n -INDIGO-11302219142D\n\n 5 4 0 0 0 0 0 0 0 0999 V2000\n 6.1000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1000 1.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1000 -1.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6000 0.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6000 0.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 1 3 1 0 0 0 0\n 1 4 1 0 0 0 0\n 1 5 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 5 1 2 3 4 5\nM SMT 1 carbon tetrachloride\nM END\n> <name>\ncarbon tetrachloride\n\n> <abbreviation>\ncarbon tetrachloride\n\n> <group>\nSalts and Solvents\n\n$$$$\nchloroacetic acid\n -INDIGO-11302219142D\n\n 5 4 0 0 0 0 0 0 0 0999 V2000\n 9.0626 -7.0246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.0626 -5.5268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 10.3632 -7.7759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4658 -7.0246 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7666 -7.7759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 2 0 0 0 0\n 3 1 1 0 0 0 0\n 4 5 1 0 0 0 0\n 5 1 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 5 1 2 3 4 5\nM SMT 1 chloroacetic acid\nM END\n> <name>\nchloroacetic acid\n\n> <abbreviation>\nchloroacetic acid\n\n> <group>\nSalts and Solvents\n\n$$$$\nchlorobenzene\n -INDIGO-11302219142D\n\n 7 7 0 0 0 0 0 0 0 0999 V2000\n 6.1000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8010 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3990 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8010 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3990 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1000 1.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 1 3 2 0 0 0 0\n 2 4 2 0 0 0 0\n 4 5 1 0 0 0 0\n 5 6 2 0 0 0 0\n 6 3 1 0 0 0 0\n 1 7 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 7 1 2 3 4 5 6 7\nM SMT 1 chlorobenzene\nM END\n> <name>\nchlorobenzene\n\n> <abbreviation>\nchlorobenzene\n\n> <group>\nSalts and Solvents\n\n$$$$\nchloroform\n -INDIGO-11302219142D\n\n 5 4 0 0 0 0 0 0 0 0999 V2000\n 6.1000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1000 1.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1000 -1.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6000 0.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6000 0.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 1 3 1 0 0 0 0\n 1 4 1 0 0 0 0\n 1 5 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 5 1 2 3 4 5\nM SMT 1 chloroform\nM END\n> <name>\nchloroform\n\n> <abbreviation>\nchloroform\n\n> <group>\nSalts and Solvents\n\n$$$$\ndichloromethane\n -INDIGO-11302219142D\n\n 5 4 0 0 0 0 0 0 0 0999 V2000\n 6.1000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8010 -0.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3990 -0.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8500 1.5490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3500 1.5490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 1 3 1 0 0 0 0\n 1 4 1 0 0 0 0\n 1 5 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 5 1 2 3 4 5\nM SMT 1 DCM\nM END\n> <name>\ndichloromethane\n\n> <abbreviation>\nDCM\n\n> <group>\nSalts and Solvents\n\n$$$$\nfluorobenzene\n -INDIGO-11302219142D\n\n 7 7 0 0 0 0 0 0 0 0999 V2000\n 1.2991 3.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2991 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5980 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5980 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2991 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 2 3 2 0 0 0 0\n 3 4 1 0 0 0 0\n 4 5 2 0 0 0 0\n 5 6 1 0 0 0 0\n 6 7 2 0 0 0 0\n 2 7 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 7 1 2 3 4 5 6 7\nM SMT 1 fluorobenzene\nM END\n> <name>\nfluorobenzene\n\n> <abbreviation>\nfluorobenzene\n\n> <group>\nSalts and Solvents\n\n$$$$\nperfluorocyclic ether\n -INDIGO-11302219142D\n\n 25 25 0 0 0 0 0 0 0 0999 V2000\n -1.9038 -6.0746 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9038 -4.5746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4038 -4.5746 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9038 -3.0746 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4038 -4.5746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4038 -6.0746 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4038 -3.0746 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0962 -4.5746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0962 -6.0746 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0962 -3.0746 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5962 -4.5746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5962 -6.0746 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5962 -3.0746 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0962 -4.5746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9395 -6.0662 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9395 -3.0827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3099 -2.4726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5598 -1.1736 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5233 -1.5909 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3135 -3.5873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3173 -2.4726 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 7.5271 -4.4689 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5635 -4.8864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7677 -5.7808 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4224 -6.3797 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 2 3 1 0 0 0 0\n 2 4 1 0 0 0 0\n 2 5 1 0 0 0 0\n 5 6 1 0 0 0 0\n 5 7 1 0 0 0 0\n 5 8 1 0 0 0 0\n 8 9 1 0 0 0 0\n 8 10 1 0 0 0 0\n 8 11 1 0 0 0 0\n 11 12 1 0 0 0 0\n 11 13 1 0 0 0 0\n 11 14 1 0 0 0 0\n 14 15 1 0 0 0 0\n 14 16 1 0 0 0 0\n 16 17 1 0 0 0 0\n 17 18 1 0 0 0 0\n 17 19 1 0 0 0 0\n 17 20 1 0 0 0 0\n 20 21 1 0 0 0 0\n 20 22 1 0 0 0 0\n 20 23 1 0 0 0 0\n 14 23 1 0 0 0 0\n 23 24 1 0 0 0 0\n 23 25 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 8 1 2 3 4 5 6 7 8\nM SAL 1 8 9 10 11 12 13 14 15 16\nM SAL 1 8 17 18 19 20 21 22 23 24\nM SAL 1 1 25\nM SMT 1 perfluorocyclic ether\nM END\n> <name>\nperfluorocyclic ether\n\n> <abbreviation>\nperfluorocyclic ether\n\n> <group>\nSalts and Solvents\n\n$$$$\nperfluorocyclohexane\n -INDIGO-11302219142D\n\n 18 18 0 0 0 0 0 0 0 0999 V2000\n 7.8482 2.0490 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5982 0.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5491 2.7990 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0490 2.7990 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5982 -0.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8482 -2.0490 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0000 0.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7500 2.0490 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0490 -2.7990 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5491 -2.7990 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7500 -2.0490 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0000 -0.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0982 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7991 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0982 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7991 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 13 1 0 0 0 0\n 2 13 1 0 0 0 0\n 3 14 1 0 0 0 0\n 4 14 1 0 0 0 0\n 5 15 1 0 0 0 0\n 6 15 1 0 0 0 0\n 7 16 1 0 0 0 0\n 8 16 1 0 0 0 0\n 9 17 1 0 0 0 0\n 10 17 1 0 0 0 0\n 11 18 1 0 0 0 0\n 12 18 1 0 0 0 0\n 13 14 1 0 0 0 0\n 13 15 1 0 0 0 0\n 14 16 1 0 0 0 0\n 15 17 1 0 0 0 0\n 16 18 1 0 0 0 0\n 17 18 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 8 1 2 3 4 5 6 7 8\nM SAL 1 8 9 10 11 12 13 14 15 16\nM SAL 1 2 17 18\nM SMT 1 perfluorocyclohexane\nM END\n> <name>\nperfluorocyclohexane\n\n> <abbreviation>\nperfluorocyclohexane\n\n> <group>\nSalts and Solvents\n\n$$$$\nperfluorohexane\n -INDIGO-11302219142D\n\n 20 19 0 0 0 0 0 0 0 0999 V2000\n 6.1472 0.9240 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6472 -1.6740 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 8.9463 -0.9240 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4462 1.6740 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3482 -2.4240 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8482 0.1740 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7453 2.4240 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 10.2453 -0.1740 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0491 -3.1740 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5490 -0.5760 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0000 -2.6250 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 10.0444 3.1740 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 11.5444 0.5760 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 12.0935 2.6250 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8972 -0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.1963 0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5982 -1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.4953 1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2991 -1.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.7944 1.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 15 1 0 0 0 0\n 2 15 1 0 0 0 0\n 3 16 1 0 0 0 0\n 4 16 1 0 0 0 0\n 5 17 1 0 0 0 0\n 6 17 1 0 0 0 0\n 7 18 1 0 0 0 0\n 8 18 1 0 0 0 0\n 9 19 1 0 0 0 0\n 10 19 1 0 0 0 0\n 11 19 1 0 0 0 0\n 12 20 1 0 0 0 0\n 13 20 1 0 0 0 0\n 14 20 1 0 0 0 0\n 15 16 1 0 0 0 0\n 15 17 1 0 0 0 0\n 16 18 1 0 0 0 0\n 17 19 1 0 0 0 0\n 18 20 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 8 1 2 3 4 5 6 7 8\nM SAL 1 8 9 10 11 12 13 14 15 16\nM SAL 1 4 17 18 19 20\nM SMT 1 perfluorohexane\nM END\n> <name>\nperfluorohexane\n\n> <abbreviation>\nperfluorohexane\n\n> <group>\nSalts and Solvents\n\n$$$$\nperfluorotoluene\n -INDIGO-11302219142D\n\n 15 15 0 0 0 0 0 0 0 0999 V2000\n 3.0000 0.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 8.1962 0.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5982 3.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0982 2.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0982 2.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 8.1962 -2.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0000 -2.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5982 -3.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5982 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2990 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8972 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5982 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8972 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2990 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5982 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 10 1 0 0 0 0\n 2 11 1 0 0 0 0\n 3 12 1 0 0 0 0\n 4 12 1 0 0 0 0\n 5 12 1 0 0 0 0\n 6 13 1 0 0 0 0\n 7 14 1 0 0 0 0\n 8 15 1 0 0 0 0\n 9 10 2 0 0 0 0\n 9 11 1 0 0 0 0\n 9 12 1 0 0 0 0\n 10 14 1 0 0 0 0\n 11 13 2 0 0 0 0\n 13 15 1 0 0 0 0\n 14 15 2 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 8 1 2 3 4 5 6 7 8\nM SAL 1 7 9 10 11 12 13 14 15\nM SMT 1 perfluorotoluene\nM END\n> <name>\nperfluorotoluene\n\n> <abbreviation>\nperfluorotoluene\n\n> <group>\nSalts and Solvents\n\n$$$$\ntrichloroacetic acid\n -INDIGO-11302219142D\n\n 7 6 0 0 0 0 0 0 0 0999 V2000\n 4.3154 -3.6247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6336 -2.8642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6336 -1.3688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0543 -2.8010 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1051 -4.3218 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3090 -5.1835 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9579 -3.6120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 0 0 0 0\n 3 2 2 0 0 0 0\n 4 1 1 0 0 0 0\n 5 1 1 0 0 0 0\n 6 1 1 0 0 0 0\n 7 2 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 7 1 2 3 4 5 6 7\nM SMT 1 trichloroacetic acid\nM END\n> <name>\ntrichloroacetic acid\n\n> <abbreviation>\ntrichloroacetic acid\n\n> <group>\nSalts and Solvents\n\n$$$$\ntrichloroacetonitrile\n -INDIGO-11302219142D\n\n 6 5 0 0 0 0 0 0 0 0999 V2000\n 4.5000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0000 1.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0000 -1.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 2 3 1 0 0 0 0\n 2 4 1 0 0 0 0\n 2 5 1 0 0 0 0\n 5 6 3 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 6 1 2 3 4 5 6\nM SMT 1 trichloroacetonitrile\nM END\n> <name>\ntrichloroacetonitrile\n\n> <abbreviation>\ntrichloroacetonitrile\n\n> <group>\nSalts and Solvents\n\n$$$$\ntrifluoroacetic acid\n -INDIGO-11302219142D\n\n 7 6 0 0 0 0 0 0 0 0999 V2000\n 1.0500 -4.9991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3000 -3.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0500 -2.4009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2000 -3.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7000 -3.7000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2000 -2.2000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2000 -5.2000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 2 3 2 0 0 0 0\n 2 4 1 0 0 0 0\n 4 5 1 0 0 0 0\n 4 6 1 0 0 0 0\n 4 7 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 7 1 2 3 4 5 6 7\nM SMT 1 trifluoroacetic acid\nM END\n> <name>\ntrifluoroacetic acid\n\n> <abbreviation>\ntrifluoroacetic acid\n\n> <group>\nSalts and Solvents\n\n$$$$\ntrifluoromethylbenzene\n -INDIGO-11302219142D\n\n 10 10 0 0 0 0 0 0 0 0999 V2000\n 6.1000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8010 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3990 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8010 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3990 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1000 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1000 3.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6000 1.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6000 1.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 1 3 2 0 0 0 0\n 2 4 2 0 0 0 0\n 4 5 1 0 0 0 0\n 5 6 2 0 0 0 0\n 6 3 1 0 0 0 0\n 1 7 1 0 0 0 0\n 7 8 1 0 0 0 0\n 7 9 1 0 0 0 0\n 7 10 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 8 1 2 3 4 5 6 7 8\nM SAL 1 2 9 10\nM SMT 1 trifluoromethylbenzene\nM END\n> <name>\ntrifluoromethylbenzene\n\n> <abbreviation>\ntrifluoromethylbenzene\n\n> <group>\nSalts and Solvents\n\n$$$$\n2-methylpentane\n -INDIGO-11302219142D\n\n 6 5 0 0 0 0 0 0 0 0999 V2000\n 0.5471 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7520 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0509 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3500 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6491 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3500 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 2 3 1 0 0 0 0\n 3 4 1 0 0 0 0\n 4 5 1 0 0 0 0\n 4 6 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 6 1 2 3 4 5 6\nM SMT 1 2-methylpentane\nM END\n> <name>\n2-methylpentane\n\n> <abbreviation>\n2-methylpentane\n\n> <group>\nSalts and Solvents\n\n$$$$\ncis-decalin\n -INDIGO-11302219142D\n\n 12 13 0 0 1 0 0 0 0 0999 V2000\n 2.6130 -0.7481 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0\n 2.6130 -2.2234 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0\n 1.3195 -3.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3195 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8754 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8754 -2.9714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0000 -0.7481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1948 -0.7481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1948 -2.2234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0000 -2.2234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5583 0.8018 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6130 -3.6988 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 1 4 1 0 0 0 0\n 1 5 1 0 0 0 0\n 2 3 1 0 0 0 0\n 2 6 1 0 0 0 0\n 3 10 1 0 0 0 0\n 4 7 1 0 0 0 0\n 5 8 1 0 0 0 0\n 6 9 1 0 0 0 0\n 7 10 1 0 0 0 0\n 8 9 1 0 0 0 0\n 1 11 1 1 0 0 0\n 2 12 1 1 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 8 1 2 3 4 5 6 7 8\nM SAL 1 4 9 10 11 12\nM SMT 1 cis-decalin\nM END\n> <name>\ncis-decalin\n\n> <abbreviation>\ncis-decalin\n\n> <group>\nSalts and Solvents\n\n$$$$\ncyclohexane\n -INDIGO-11302219142D\n\n 6 6 0 0 0 0 0 0 0 0999 V2000\n 3.9490 -2.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6500 -3.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6500 -4.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9490 -5.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2481 -4.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2481 -3.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2 3 1 0 0 0 0\n 2 1 1 0 0 0 0\n 3 4 1 0 0 0 0\n 4 5 1 0 0 0 0\n 5 6 1 0 0 0 0\n 6 1 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 6 1 2 3 4 5 6\nM SMT 1 cyclohexane\nM END\n> <name>\ncyclohexane\n\n> <abbreviation>\ncyclohexane\n\n> <group>\nSalts and Solvents\n\n$$$$\nisooctane\n -INDIGO-11302219142D\n\n 8 7 0 0 0 0 0 0 0 0999 V2000\n 4.6062 -2.5071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9052 -1.7571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2043 -2.5071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5033 -1.7571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.8023 -2.5071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1552 -0.4581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6552 -0.4580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5033 -0.2571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 2 3 1 0 0 0 0\n 3 4 1 0 0 0 0\n 4 5 1 0 0 0 0\n 2 6 1 0 0 0 0\n 2 7 1 0 0 0 0\n 4 8 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 8 1 2 3 4 5 6 7 8\nM SMT 1 isooctane\nM END\n> <name>\nisooctane\n\n> <abbreviation>\nisooctane\n\n> <group>\nSalts and Solvents\n\n$$$$\nmethylcyclohexane\n -INDIGO-11302219142D\n\n 7 7 0 0 0 0 0 0 0 0999 V2000\n 3.9490 -2.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6500 -3.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6500 -4.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9490 -5.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2481 -4.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2481 -3.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9490 -0.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2 3 1 0 0 0 0\n 2 1 1 0 0 0 0\n 3 4 1 0 0 0 0\n 4 5 1 0 0 0 0\n 5 6 1 0 0 0 0\n 6 1 1 0 0 0 0\n 1 7 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 7 1 2 3 4 5 6 7\nM SMT 1 methylcyclohexane\nM END\n> <name>\nmethylcyclohexane\n\n> <abbreviation>\nmethylcyclohexane\n\n> <group>\nSalts and Solvents\n\n$$$$\nmethylcyclopentane\n -INDIGO-11302219142D\n\n 6 6 0 0 0 0 0 0 0 0999 V2000\n 4.2136 0.4041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4271 -0.4776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0001 -0.4776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9636 -1.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4636 -1.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2136 1.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 1 3 1 0 0 0 0\n 1 6 1 0 0 0 0\n 2 4 1 0 0 0 0\n 3 5 1 0 0 0 0\n 4 5 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 6 1 2 3 4 5 6\nM SMT 1 methylcyclopentane\nM END\n> <name>\nmethylcyclopentane\n\n> <abbreviation>\nmethylcyclopentane\n\n> <group>\nSalts and Solvents\n\n$$$$\nheptane\n -INDIGO-11302219142D\n\n 7 6 0 0 0 0 0 0 0 0999 V2000\n 4.6062 -2.5071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9052 -1.7571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2043 -2.5071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5033 -1.7571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.8023 -2.5071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.1014 -1.7571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.4004 -2.5071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 2 3 1 0 0 0 0\n 3 4 1 0 0 0 0\n 4 5 1 0 0 0 0\n 5 6 1 0 0 0 0\n 6 7 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 7 1 2 3 4 5 6 7\nM SMT 1 n-heptane\nM END\n> <name>\nheptane\n\n> <abbreviation>\nn-heptane\n\n> <group>\nSalts and Solvents\n\n$$$$\nhexane\n -INDIGO-11302219142D\n\n 6 5 0 0 0 0 0 0 0 0999 V2000\n 4.6062 -2.5071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9052 -1.7571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2043 -2.5071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5033 -1.7571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.8023 -2.5071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.1014 -1.7571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 2 3 1 0 0 0 0\n 3 4 1 0 0 0 0\n 4 5 1 0 0 0 0\n 5 6 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 6 1 2 3 4 5 6\nM SMT 1 n-hexane\nM END\n> <name>\nhexane\n\n> <abbreviation>\nn-hexane\n\n> <group>\nSalts and Solvents\n\n$$$$\npentane\n -INDIGO-11302219142D\n\n 5 4 0 0 0 0 0 0 0 0999 V2000\n 2.5624 -4.3230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1578 -4.3230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8600 -3.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4556 -3.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2647 -3.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2 3 1 0 0 0 0\n 3 1 1 0 0 0 0\n 4 2 1 0 0 0 0\n 5 1 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 5 1 2 3 4 5\nM SMT 1 pentane\nM END\n> <name>\npentane\n\n> <abbreviation>\npentane\n\n> <group>\nSalts and Solvents\n\n$$$$\n2-pentanone\n -INDIGO-11302219142D\n\n 6 5 0 0 0 0 0 0 0 0999 V2000\n -1.5971 -4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2980 -3.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0009 -4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3000 -3.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5991 -4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3000 -1.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 2 3 1 0 0 0 0\n 3 4 1 0 0 0 0\n 4 5 1 0 0 0 0\n 4 6 2 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 6 1 2 3 4 5 6\nM SMT 1 2-pentanone\nM END\n> <name>\n2-pentanone\n\n> <abbreviation>\n2-pentanone\n\n> <group>\nSalts and Solvents\n\n$$$$\n3-pentanone\n -INDIGO-11302219142D\n\n 6 5 0 0 0 0 0 0 0 0999 V2000\n 2.6558 5.4039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9548 4.6539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2538 5.4039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2539 6.9040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5530 4.6539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8520 5.4039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 2 3 1 0 0 0 0\n 3 4 2 0 0 0 0\n 3 5 1 0 0 0 0\n 5 6 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 6 1 2 3 4 5 6\nM SMT 1 3-pentanone\nM END\n> <name>\n3-pentanone\n\n> <abbreviation>\n3-pentanone\n\n> <group>\nSalts and Solvents\n\n$$$$\nacetone\n -INDIGO-11302219142D\n\n 4 3 0 0 0 0 0 0 0 0999 V2000\n 0.0571 0.3714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2419 -0.3786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3562 -0.3786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0571 1.8714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 1 3 1 0 0 0 0\n 1 4 2 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 4 1 2 3 4\nM SMT 1 propanone\nM END\n> <name>\nacetone\n\n> <abbreviation>\npropanone\n\n> <group>\nSalts and Solvents\n\n$$$$\ncyclohexanone\n -INDIGO-11302219142D\n\n 7 7 0 0 0 0 0 0 0 0999 V2000\n 0.0571 0.3714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2419 -0.3786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3562 -0.3786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0571 1.8714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2419 -1.8786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0571 -2.6286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3562 -1.8786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 1 3 1 0 0 0 0\n 1 4 2 0 0 0 0\n 2 5 1 0 0 0 0\n 5 6 1 0 0 0 0\n 6 7 1 0 0 0 0\n 7 3 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 7 1 2 3 4 5 6 7\nM SMT 1 cyclohexanone\nM END\n> <name>\ncyclohexanone\n\n> <abbreviation>\ncyclohexanone\n\n> <group>\nSalts and Solvents\n\n$$$$\ncyclopentanone\n -INDIGO-11302219142D\n\n 6 6 0 0 0 0 0 0 0 0999 V2000\n 1.0323 3.5259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0323 2.0259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2458 1.1443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7823 -0.2824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2824 -0.2824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1813 1.1443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0 0 0 0\n 2 3 1 0 0 0 0\n 3 4 1 0 0 0 0\n 4 5 1 0 0 0 0\n 5 6 1 0 0 0 0\n 2 6 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 6 1 2 3 4 5 6\nM SMT 1 cyclopentanone\nM END\n> <name>\ncyclopentanone\n\n> <abbreviation>\ncyclopentanone\n\n> <group>\nSalts and Solvents\n\n$$$$\nmethyl ethyl ketone\n -INDIGO-11302219142D\n\n 5 4 0 0 0 0 0 0 0 0999 V2000\n 0.0571 0.3714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2419 -0.3786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3562 -0.3786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0571 1.8714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5409 0.3714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 1 3 1 0 0 0 0\n 1 4 2 0 0 0 0\n 2 5 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 5 1 2 3 4 5\nM SMT 1 MEK\nM END\n> <name>\nmethyl ethyl ketone\n\n> <abbreviation>\nMEK\n\n> <group>\nSalts and Solvents\n\n$$$$\nmethyl isobutyl ketone\n -INDIGO-11302219142D\n\n 7 6 0 0 0 0 0 0 0 0999 V2000\n 0.0571 0.3714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2419 -0.3786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3562 -0.3786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0571 1.8714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5409 0.3714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8399 -0.3786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5409 1.8714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 1 3 1 0 0 0 0\n 1 4 2 0 0 0 0\n 2 5 1 0 0 0 0\n 5 6 1 0 0 0 0\n 5 7 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 7 1 2 3 4 5 6 7\nM SMT 1 methyl isobutyl ketone\nM END\n> <name>\nmethyl isobutyl ketone\n\n> <abbreviation>\nmethyl isobutyl ketone\n\n> <group>\nSalts and Solvents\n\n$$$$\ncarbon disulfide\n -INDIGO-11302219142D\n\n 3 2 0 0 0 0 0 0 0 0999 V2000\n 5.7990 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7989 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2989 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 3 2 0 0 0 0\n 2 3 2 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 3 1 2 3\nM SMT 1 carbon disulfide\nM END\n> <name>\ncarbon disulfide\n\n> <abbreviation>\ncarbon disulfide\n\n> <group>\nSalts and Solvents\n\n$$$$\nnitromethane\n -INDIGO-11302219142D\n\n 4 3 0 0 0 0 0 0 0 0999 V2000\n 1.5009 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8000 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0991 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8000 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 2 3 1 0 0 0 0\n 2 4 2 0 0 0 0\nM CHG 2 2 1 3 -1\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 4 1 2 3 4\nM SMT 1 nitromethane\nM END\n> <name>\nnitromethane\n\n> <abbreviation>\nnitromethane\n\n> <group>\nSalts and Solvents\n\n$$$$\no-xylene\n -INDIGO-11302219142D\n\n 8 8 0 0 0 0 0 0 0 0999 V2000\n -2.1500 4.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4490 3.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4490 2.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1500 1.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8510 2.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8510 3.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1500 5.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4481 4.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0 0 0 0\n 2 3 1 0 0 0 0\n 3 4 2 0 0 0 0\n 4 5 1 0 0 0 0\n 5 6 2 0 0 0 0\n 6 1 1 0 0 0 0\n 1 7 1 0 0 0 0\n 6 8 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 8 1 2 3 4 5 6 7 8\nM SMT 1 o-xylene\nM END\n> <name>\no-xylene\n\n> <abbreviation>\no-xylene\n\n> <group>\nSalts and Solvents\n\n$$$$\nm-xylene\n -INDIGO-11302219142D\n\n 8 8 0 0 0 0 0 0 0 0999 V2000\n -2.1500 4.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4490 3.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4490 2.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1500 1.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8510 2.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8510 3.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1500 5.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4480 1.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0 0 0 0\n 2 3 1 0 0 0 0\n 3 4 2 0 0 0 0\n 4 5 1 0 0 0 0\n 5 6 2 0 0 0 0\n 6 1 1 0 0 0 0\n 1 7 1 0 0 0 0\n 5 8 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 8 1 2 3 4 5 6 7 8\nM SMT 1 m-xylene\nM END\n> <name>\nm-xylene\n\n> <abbreviation>\nm-xylene\n\n> <group>\nSalts and Solvents\n\n$$$$\np-xylene\n -INDIGO-11302219142D\n\n 8 8 0 0 0 0 0 0 0 0999 V2000\n -2.1500 4.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4490 3.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4490 2.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1500 1.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8510 2.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8510 3.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1500 5.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1500 -0.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0 0 0 0\n 2 3 1 0 0 0 0\n 3 4 2 0 0 0 0\n 4 5 1 0 0 0 0\n 5 6 2 0 0 0 0\n 6 1 1 0 0 0 0\n 1 7 1 0 0 0 0\n 4 8 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 8 1 2 3 4 5 6 7 8\nM SMT 1 p-xylene\nM END\n> <name>\np-xylene\n\n> <abbreviation>\np-xylene\n\n> <group>\nSalts and Solvents\n\n$$$$\nDIPEA\n -INDIGO-11302219142D\n\n 9 8 0 0 0 0 0 0 0 0999 V2000\n -1.5490 7.3145 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5490 8.8145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8481 6.5645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2500 6.5645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1471 7.3145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8481 5.0645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0490 7.3145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2500 5.0645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8481 9.5645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 1 3 1 0 0 0 0\n 1 4 1 0 0 0 0\n 3 5 1 0 0 0 0\n 3 6 1 0 0 0 0\n 4 7 1 0 0 0 0\n 4 8 1 0 0 0 0\n 2 9 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 8 1 2 3 4 5 6 7 8\nM SAL 1 1 9\nM SMT 1 DIPEA\nM END\n> <name>\nn,n-diisopropylethylamine\n\n> <abbreviation>\nDIPEA\n\n> <group>\nSalts and Solvents\n\n$$$$\n1,5-diazabicyclo[5.4.0]undec-7-ene\n -INDIGO-11302219142D\n\n 11 12 0 0 0 0 0 0 0 0999 V2000\n 1.6852 -0.3846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3514 1.0778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0000 1.7286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3515 1.0777 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6852 -0.3847 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1695 -0.6090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7175 -2.0053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7822 -3.1781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2990 -2.9545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7500 -1.5574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7500 -1.5574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 2 3 1 0 0 0 0\n 3 4 1 0 0 0 0\n 4 5 1 0 0 0 0\n 5 6 1 0 0 0 0\n 6 7 1 0 0 0 0\n 7 8 1 0 0 0 0\n 8 9 1 0 0 0 0\n 9 10 2 3 0 0 0\n 10 5 1 0 0 0 0\n 10 11 1 0 0 0 0\n 11 1 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 8 1 2 3 4 5 6 7 8\nM SAL 1 3 9 10 11\nM SMT 1 DBU\nM END\n> <name>\n1,5-diazabicyclo[5.4.0]undec-7-ene\n\n> <abbreviation>\nDBU\n\n> <group>\nSalts and Solvents\n\n$$$$\nhexamethylphosphoramide\n -INDIGO-11302219142D\n\n 11 10 0 0 0 0 0 0 0 0999 V2000\n 2.3174 -0.9012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6235 -1.9903 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8900 -0.9145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5935 -3.2519 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5935 -4.7619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0831 -3.2205 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0654 -4.1562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1687 -1.9999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1521 -3.2278 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3934 -4.5570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0626 -2.3997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 2 3 1 0 0 0 0\n 2 4 1 0 0 0 0\n 4 5 2 0 0 0 0\n 4 6 1 0 0 0 0\n 6 7 1 0 0 0 0\n 6 8 1 0 0 0 0\n 4 9 1 0 0 0 0\n 9 10 1 0 0 0 0\n 9 11 1 0 0 0 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 8 1 2 3 4 5 6 7 8\nM SAL 1 3 9 10 11\nM SMT 1 HMPA\nM END\n> <name>\nhexamethylphosphoramide\n\n> <abbreviation>\nHMPA\n\n> <group>\nSalts and Solvents\n\n$$$$\nhexamethylphosphorous triamide\n -INDIGO-11302219142D\n\n 10 9 0 0 0 0 0 0 0 0999 V2000\n 0.0007 0.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3000 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3000 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6000 0.0000 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9000 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1992 0.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9000 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 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