ketcher-react 2.12.0-rc.2 → 2.12.0-rc.4
This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.
- package/dist/index.js +4 -4
- package/dist/index.modern.js +4 -4
- package/package.json +1 -1
package/dist/index.js
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@@ -3072,7 +3072,7 @@ var zoom = {
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var openHelpLink = function openHelpLink() {
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var _window$open;
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return (_window$open = window.open("https://github.com/epam/ketcher/blob/".concat("v2.12.0-rc.
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return (_window$open = window.open("https://github.com/epam/ketcher/blob/".concat("v2.12.0-rc.4\n", "/documentation/help.md#ketcher-overview"))) === null || _window$open === void 0 ? void 0 : _window$open.focus();
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};
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var help = {
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help: {
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@@ -7825,7 +7825,7 @@ function actionStateReducer () {
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}
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}
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var templatesRawData$1 = "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$$$$\n\nBn\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 7 7 0 0 0 0 0 0 0 0999 V2000\n 9.2471 -6.8849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2471 -7.7119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5306 -8.1254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5306 -8.9561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2489 -9.3651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.9609 -8.9523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.9609 -8.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2 3 2 0 0 0 0\n 7 2 1 0 0 0 0\n 6 7 2 0 0 0 0\n 5 6 1 0 0 0 0\n 4 5 2 0 0 0 0\n 3 4 1 0 0 0 0\n 2 1 1 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 7 1 2 3 4 5 6 7\nM SAP 1 1 1 0\nM SMT 1 Bn\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nBoc\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 7 6 0 0 1 0 0 0 0 0999 V2000\n 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2500 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7500 2.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7500 -0.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 1 3 2 0 0 0 0\n 2 4 1 0 0 0 0\n 4 5 1 0 0 0 0\n 4 6 1 0 0 0 0\n 4 7 1 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 7 1 2 3 4 5 6 7\nM SAP 1 1 1 0\nM SMT 1 Boc\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nBu\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 4 3 0 0 0 0 0 0 0 0999 V2000\n 12.6135 -8.3317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.3295 -7.9183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.0455 -8.3317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.7615 -7.9183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 2 3 1 0 0 0 0\n 3 4 1 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 4 1 2 3 4\nM SAP 1 1 1 0\nM SMT 1 Bu\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n$$$$\n\nBz\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 8 8 0 0 0 0 0 0 0 0999 V2000\n 9.1980 -7.1408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.1980 -7.9679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4815 -8.3813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4815 -9.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.1998 -9.6211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.9118 -9.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.9118 -8.3809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.9143 -6.7272 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 0 0 0 0\n 2 3 2 0 0 0 0\n 3 4 1 0 0 0 0\n 4 5 2 0 0 0 0\n 5 6 1 0 0 0 0\n 6 7 2 0 0 0 0\n 7 2 1 0 0 0 0\n 1 8 2 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 8 1 2 3 4 5 6 7 8\nM SAP 1 1 1 0\nM SMT 1 Bz\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nCbz\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 10 10 0 0 1 0 0 0 0 0999 V2000\n 8.5563 4.7294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.8554 3.9794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.8554 2.4794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5563 1.7294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2573 2.4794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2573 3.9794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9582 4.7294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6592 3.9794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3602 4.7294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3602 6.2294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0 0 0 0\n 2 3 1 0 0 0 0\n 3 4 2 0 0 0 0\n 4 5 1 0 0 0 0\n 5 6 2 0 0 0 0\n 6 1 1 0 0 0 0\n 6 7 1 0 0 0 0\n 7 8 1 0 0 0 0\n 8 9 1 0 0 0 0\n 9 10 2 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SMT 1 Cbz\nM SAL 1 10 1 2 3 4 5 6 7 8 9 10\nM SAP 1 1 9 0\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nC2H5\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 2 1 0 0 0 0 0 0 0 0999 V2000\n 2.3125 -3.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0285 -3.2741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 2 1 2\nM SAP 1 1 1 0\nM SMT 1 C2H5\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n$$$$\n\nCCl3\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 4 3 0 0 0 0 0 0 0 0999 V2000\n 3.7449 -7.2954 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0\n 3.7449 -6.5524 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5875 -7.2954 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9179 -7.2954 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 1 3 1 0 0 0 0\n 1 4 1 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 4 1 2 3 4\nM SAP 1 1 1 0\nM SMT 1 CCl3\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n$$$$\n\nCF3\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 4 3 0 0 0 0 0 0 0 0999 V2000\n 3.7449 -7.2954 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0\n 3.7449 -6.5524 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5875 -7.2954 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9179 -7.2954 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 1 3 1 0 0 0 0\n 1 4 1 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 4 1 2 3 4\nM SAP 1 1 1 0\nM SMT 1 CF3\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nCN\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 2 1 0 0 1 0 0 0 0 0999 V2000\n -4.4500 5.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9500 5.0500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 3 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SMT 1 CN\nM SAL 1 2 1 2\nM SAP 1 1 1 0\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nCO2Et\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 5 4 0 0 0 0 0 0 0 0999 V2000\n 8.1962 -6.9168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.2413 -6.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2187 -6.3264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1736 -6.3264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 11.2641 -6.3261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 3 1 0 0 0 0\n 1 4 2 0 0 0 0\n 3 2 1 0 0 0 0\n 2 5 1 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 5 1 3 2 5 4\nM SAP 1 1 1 0\nM SMT 1 CO2Et\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nCO2H\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 3 2 0 0 0 0 0 0 0 0999 V2000\n 13.6876 -8.3811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.4041 -7.9673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 12.9709 -7.9673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 1 3 2 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 3 1 2 3\nM SAP 1 1 1 0\nM SMT 1 CO2H\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nCO2Me\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 4 3 0 0 0 0 0 0 0 0999 V2000\n 8.4852 -6.1758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2023 -5.7617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 9.9195 -6.1757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7680 -5.7617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 2 3 1 0 0 0 0\n 1 4 2 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 4 1 2 3 4\nM SAP 1 1 1 0\nM SMT 1 CO2Me\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nCONH2\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 3 2 0 0 1 0 0 0 0 0999 V2000\n -7.8000 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.0500 4.5490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -7.0500 1.9510 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0 0 0 0\n 1 3 1 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SMT 1 CONH2\nM SAL 1 3 1 2 3\nM SAP 1 1 1 0\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nCO2Pr\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 6 5 0 0 0 0 0 0 0 0999 V2000\n 8.2161 -8.0454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.2839 -7.4545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.2611 -8.0452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2386 -7.4549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 12.3068 -8.0451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1935 -7.4549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 4 1 0 0 0 0\n 1 6 2 0 0 0 0\n 4 3 1 0 0 0 0\n 3 2 1 0 0 0 0\n 2 5 1 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 6 1 4 3 2 5 6\nM SAP 1 1 1 0\nM SMT 1 CO2Pr\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nCO2tBu\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 7 6 0 0 0 0 0 0 0 0999 V2000\n 12.5930 -8.0955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.8080 -7.2933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 13.1803 -8.6827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 13.9825 -8.4678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.1974 -7.6656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.7846 -8.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.5697 -9.0550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0 0 0 0\n 1 3 1 0 0 0 0\n 3 4 1 0 0 0 0\n 4 5 1 0 0 0 0\n 4 6 1 0 0 0 0\n 4 7 1 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 7 1 2 3 4 5 6 7\nM SAP 1 1 1 0\nM SMT 1 CO2tBu\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nCp\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 5 5 0 0 0 0 0 0 0 0999 V2000\n 9.2500 -7.4876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5798 -7.9745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.8358 -8.7624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.6642 -8.7624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.9202 -7.9745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 2 3 2 0 0 0 0\n 3 4 1 0 0 0 0\n 4 5 2 0 0 0 0\n 5 1 1 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 5 1 2 3 4 5\nM SAP 1 1 1 0\nM SMT 1 Cp\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nCPh3\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 19 21 0 0 0 0 0 0 0 0999 V2000\n 15.9886 -1.0358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 15.9886 0.0188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 16.7001 0.4303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 16.7001 1.2533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 15.9909 1.6684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 15.2735 1.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 15.2735 0.4338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 16.9301 -0.7496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 17.5932 -1.2407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 18.3491 -0.9130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 18.4450 -0.0936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 17.7775 0.3981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 17.0261 0.0699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 15.0133 -0.7081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.8526 0.0987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.0721 0.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.4516 -0.1839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.6191 -0.9941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.4003 -1.2545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2 3 1 0 0 0 0\n 7 2 2 0 0 0 0\n 6 7 1 0 0 0 0\n 5 6 2 0 0 0 0\n 4 5 1 0 0 0 0\n 3 4 2 0 0 0 0\n 8 9 1 0 0 0 0\n 13 8 2 0 0 0 0\n 12 13 1 0 0 0 0\n 11 12 2 0 0 0 0\n 10 11 1 0 0 0 0\n 9 10 2 0 0 0 0\n 14 15 1 0 0 0 0\n 19 14 2 0 0 0 0\n 18 19 1 0 0 0 0\n 17 18 2 0 0 0 0\n 16 17 1 0 0 0 0\n 15 16 2 0 0 0 0\n 1 2 1 0 0 0 0\n 1 8 1 0 0 0 0\n 1 14 1 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 15 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15\nM SAL 1 4 16 17 18 19\nM SAP 1 1 1 0\nM SMT 1 CPh3\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nCy\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 6 6 0 0 1 0 0 0 0 0999 V2000\n 3.9490 -2.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6500 -3.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6500 -4.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9490 -5.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2481 -4.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2481 -3.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2 3 1 0 0 0 0\n 2 1 1 0 0 0 0\n 3 4 1 0 0 0 0\n 4 5 1 0 0 0 0\n 5 6 1 0 0 0 0\n 6 1 1 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 6 1 2 3 4 5 6\nM SAP 1 1 1 0\nM SMT 1 Cy\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nEt\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 2 1 0 0 0 0 0 0 0 0999 V2000\n 13.3295 -8.3317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.0455 -7.9183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\nG 1 0\nEt\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 2 1 2\nM SAP 1 1 1 0\nM SMT 1 Et\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nFMOC\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 17 19 0 0 1 0 0 0 0 0999 V2000\n 7.2573 3.9794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9582 4.7294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6592 3.9794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3602 4.7294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3602 6.2294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4141 2.4876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.8814 2.1758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.6313 3.4748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.6276 4.5895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.0985 3.7867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.5620 5.2133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.5583 6.3280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.0911 6.0161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4105 1.3729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8740 -0.0537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.3412 -0.3655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.3449 0.7492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 2 3 1 0 0 0 0\n 3 4 1 0 0 0 0\n 4 5 2 0 0 0 0\n 1 6 1 0 0 0 0\n 6 7 2 0 0 0 0\n 7 8 1 0 0 0 0\n 8 9 2 0 0 0 0\n 9 1 1 0 0 0 0\n 8 10 1 0 0 0 0\n 10 11 2 0 0 0 0\n 11 12 1 0 0 0 0\n 12 13 2 0 0 0 0\n 13 9 1 0 0 0 0\n 6 14 1 0 0 0 0\n 14 15 2 0 0 0 0\n 15 16 1 0 0 0 0\n 16 17 2 0 0 0 0\n 17 7 1 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 17 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17\nM SAP 1 1 4 0\nM SMT 1 FMOC\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\niBu\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 4 3 0 0 0 0 0 0 0 0999 V2000\n 8.5340 -8.7451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2500 -8.3317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.9660 -8.7451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2500 -7.5049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 2 3 1 0 0 0 0\n 2 4 1 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 4 1 2 3 4\nM SAP 1 1 1 0\nM SMT 1 iBu\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nIndole\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 9 10 0 0 0 0 0 0 0 0999 V2000\n 6.0712 -7.3174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5571 -7.9865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0711 -8.6554 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2847 -8.3999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2847 -7.5730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5715 -7.1602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8554 -7.5733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8554 -8.4034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5732 -8.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0 0 0 0\n 2 3 1 0 0 0 0\n 3 4 1 0 0 0 0\n 4 5 2 0 0 0 0\n 5 1 1 0 0 0 0\n 5 6 1 0 0 0 0\n 6 7 2 0 0 0 0\n 7 8 1 0 0 0 0\n 8 9 2 0 0 0 0\n 9 4 1 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 9 1 2 3 4 5 6 7 8 9\nM SAP 1 1 1 0\nM SMT 1 Indole\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\niPr\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 3 2 0 0 0 0 0 0 0 0999 V2000\n 16.5000 -12.5433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 15.7840 -12.9567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 17.2160 -12.9567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 0 0 0 0\n 1 3 1 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 3 1 2 3\nM SAP 1 1 1 0\nM SMT 1 iPr\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nMe\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 1 0 0 0 0 0 0 0 0 0999 V2000\n 9.2500 -8.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 1 1\nM SAP 1 1 1 0\nM SMT 1 Me\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nMes\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 8 8 0 0 1 0 0 0 0 0999 V2000\n -0.1000 1.6571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6500 0.3581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6500 2.9561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1500 0.3581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9000 1.6571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1500 2.9561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9000 4.2552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9000 -0.9409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 1 3 2 0 0 0 0\n 2 4 2 0 0 0 0\n 4 5 1 0 0 0 0\n 5 6 2 0 0 0 0\n 6 3 1 0 0 0 0\n 6 7 1 0 0 0 0\n 4 8 1 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 8 1 2 3 4 5 6 7 8\nM SAP 1 1 8 0\nM SMT 1 Mes\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nMs\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 4 3 0 0 0 0 0 0 0 0999 V2000\n 13.6876 -8.4891 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0\n 13.6876 -7.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.5143 -8.4891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 12.8607 -8.4891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 0 0 0 0\n 1 3 2 0 0 0 0\n 1 4 2 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 4 1 2 3 4\nM SAP 1 1 1 0\nM SMT 1 Ms\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nNCO\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 3 2 0 0 0 0 0 0 0 0999 V2000\n 6.2976 -9.9063 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1250 -9.9063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9524 -9.9063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0 0 0 0\n 2 3 2 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 3 1 2 3\nM SAP 1 1 1 0\nM SMT 1 NCO\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nNCS\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 3 2 0 0 0 0 0 0 0 0999 V2000\n 7.0476 -8.8750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8750 -8.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7024 -8.8750 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0 0 0 0\n 2 3 2 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 3 1 2 3\nM SAP 1 1 1 0\nM SMT 1 NCS\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nNHPh\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 7 7 0 0 0 0 0 0 0 0999 V2000\n 6.5715 -5.1888 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7479 -5.1888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3322 -4.4689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5051 -4.4689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0946 -5.1877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5086 -5.9047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3338 -5.9047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3 4 2 0 0 0 0\n 2 3 1 0 0 0 0\n 7 2 2 0 0 0 0\n 6 7 1 0 0 0 0\n 5 6 2 0 0 0 0\n 4 5 1 0 0 0 0\n 1 2 1 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 7 1 2 3 4 5 6 7\nM SAP 1 1 1 0\nM SMT 1 NHPh\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nNO2\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 3 2 0 0 1 0 0 0 0 0999 V2000\n -6.6000 4.4000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0\n -5.8500 5.6990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8500 3.1010 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0 0 0 0\n 1 3 1 0 0 0 0\nM CHG 2 1 1 3 -1\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SMT 1 NO2\nM SAL 1 3 1 2 3\nM SAP 1 1 1 0\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nOAc\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 4 3 0 0 1 0 0 0 0 0999 V2000\n -8.0010 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -6.7019 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4029 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.7019 4.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 2 3 1 0 0 0 0\n 2 4 2 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SMT 1 OAc\nM SAL 1 4 1 2 3 4\nM SAP 1 1 1 0\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nOCF3\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 5 4 0 0 1 0 0 0 0 0999 V2000\n 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5000 -1.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5000 1.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 2 3 1 0 0 0 0\n 2 4 1 0 0 0 0\n 2 5 1 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SMT 1 OCF3\nM SAL 1 5 1 2 3 4 5\nM SAP 1 1 1 0\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nOCN\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 3 2 0 0 0 0 0 0 0 0999 V2000\n 6.2976 -8.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1250 -8.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9524 -8.1250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 2 3 3 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 3 1 2 3\nM SAP 1 1 1 0\nM SMT 1 OCN\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nOEt\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 3 2 0 0 0 0 0 0 0 0999 V2000\n 14.3514 -7.9669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 13.6354 -8.3803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.9194 -7.9669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 0 0 0 0\n 2 3 1 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 3 1 2 3\nM SAP 1 1 1 0\nM SMT 1 OEt\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nOMe\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 2 1 0 0 0 0 0 0 0 0999 V2000\n 13.9934 -7.9675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 13.2774 -8.3809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 2 1 2\nM SAP 1 1 1 0\nM SMT 1 OMe\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nPh\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 6 6 0 0 0 0 0 0 0 0999 V2000\n 14.3985 -7.7114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.3985 -8.5387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.6865 -8.9516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.9682 -8.5424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.9682 -7.7118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.6847 -7.2984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 2 0 0 0 0\n 3 2 1 0 0 0 0\n 4 3 2 0 0 0 0\n 5 4 1 0 0 0 0\n 6 5 2 0 0 0 0\n 1 6 1 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 6 1 2 3 4 5 6\nM SAP 1 1 1 0\nM SMT 1 Ph\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nPhCOOH\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 9 9 0 0 0 0 0 0 0 0999 V2000\n 13.6014 -8.4081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 12.8849 -7.9944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.1683 -8.4081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.4518 -7.9944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.7352 -8.4081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.7352 -9.2355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.4518 -9.6492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.1683 -9.2355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.8849 -7.1670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 0 0 0 0\n 3 2 1 0 0 0 0\n 4 3 1 0 0 0 0\n 5 4 2 0 0 0 0\n 6 5 1 0 0 0 0\n 7 6 2 0 0 0 0\n 8 7 1 0 0 0 0\n 3 8 2 0 0 0 0\n 2 9 2 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 9 1 2 3 4 5 6 7 8 9\nM SAP 1 1 1 0\nM SMT 1 PhCOOH\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nPiv\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 6 5 0 0 1 0 0 0 0 0999 V2000\n 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5490 -0.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9510 -2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0 0 0 0\n 1 3 1 0 0 0 0\n 3 4 1 0 0 0 0\n 3 5 1 0 0 0 0\n 3 6 1 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SMT 1 Piv\nM SAL 1 6 1 2 3 4 5 6\nM SAP 1 1 1 0\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nPO2\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 3 2 0 0 0 0 0 0 0 0999 V2000\n 9.1697 -8.4569 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0\n 9.5847 -7.7424 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0\n 8.3425 -8.4569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 1 3 2 0 0 0 0\nG 1 0\nM CHG 1 2 -1\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 3 1 2 3\nM SAP 1 1 1 0\nM SMT 1 PO2\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nPO3\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 4 3 0 0 0 0 0 0 0 0999 V2000\n 7.8750 -3.5505 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0\n 8.7022 -3.5505 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0\n 7.8750 -2.7234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0478 -3.5505 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 1 3 2 0 0 0 0\n 1 4 1 0 0 0 0\nG 1 0\nM CHG 2 2 -1 4 -1\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 4 1 2 3 4\nM SAP 1 1 1 0\nM SMT 1 PO3\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nPO3H2\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 4 3 0 0 1 0 0 0 0 0999 V2000\n -1.2500 0.8500 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2500 2.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2500 -0.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2500 0.8500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0 0 0 0\n 1 3 1 0 0 0 0\n 1 4 1 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SMT 1 PO3H2\nM SAL 1 4 1 2 3 4\nM SAP 1 1 1 0\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nPO4\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 5 4 0 0 0 0 0 0 0 0999 V2000\n 9.6258 -5.7188 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0\n 10.4530 -5.7188 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0\n 9.6258 -4.8916 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7945 -5.7188 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0\n 9.6258 -6.5459 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 1 3 2 0 0 0 0\n 1 4 1 0 0 0 0\n 1 5 1 0 0 0 0\nG 1 0\nM CHG 3 2 -1 4 -1 5 -1\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 5 1 2 3 4 5\nM SAP 1 1 1 0\nM SMT 1 PO4\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nPO4H2\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 5 4 0 0 1 0 0 0 0 0999 V2000\n -2.7500 0.8500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2500 0.8500 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2500 2.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2500 -0.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2500 0.8500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2 3 2 0 0 0 0\n 2 4 1 0 0 0 0\n 2 5 1 0 0 0 0\n 2 1 1 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SMT 1 PO4H2\nM SAL 1 5 1 2 3 4 5\nM SAP 1 1 2 0\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nPr\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 3 2 0 0 0 0 0 0 0 0999 V2000\n 12.9715 -8.3317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.6875 -7.9183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.4035 -8.3317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 2 3 1 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 3 1 2 3\nM SAP 1 1 1 0\nM SMT 1 Pr\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nsBu\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 4 3 0 0 0 0 0 0 0 0999 V2000\n 5.6730 -8.0431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9564 -8.4569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3895 -8.4569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1061 -8.0431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 0 0 0 0\n 1 3 1 0 0 0 0\n 3 4 1 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 4 1 2 3 4\nM SAP 1 1 1 0\nM SMT 1 sBu\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nSCN\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 3 2 0 0 0 0 0 0 0 0999 V2000\n 4.9851 -6.8125 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8125 -6.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6399 -6.8125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 2 3 3 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 3 1 2 3\nM SAP 1 1 1 0\nM SMT 1 SCN\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nSO2\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 3 2 0 0 0 0 0 0 0 0999 V2000\n 6.9189 -5.7696 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3330 -5.0545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0918 -5.7696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0 0 0 0\n 1 3 2 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 3 1 2 3\nM SAP 1 1 1 0\nM SMT 1 SO2\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nSO2Cl\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 4 3 0 0 0 0 0 0 0 0999 V2000\n 8.8345 -7.9568 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0\n 9.6659 -7.9568 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 8.8345 -7.1296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 8.0074 -7.9568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 1 3 2 0 0 0 0\n 1 4 2 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 4 1 2 3 4\nM SAP 1 1 1 0\nM SMT 1 SO2Cl\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nSO2H\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 3 2 0 0 1 0 0 0 0 0999 V2000\n -1.2500 0.8500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2500 2.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2500 -0.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0 0 0 0\n 1 3 2 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SMT 1 SO2H\nM SAL 1 3 1 2 3\nM SAP 1 1 1 0\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nSO3\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 4 3 0 0 0 0 0 0 0 0999 V2000\n 9.0313 -7.9568 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0\n 9.8626 -7.9568 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0\n 9.0313 -7.1296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 8.2042 -7.9568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 1 3 2 0 0 0 0\n 1 4 2 0 0 0 0\nG 1 0\nM CHG 1 2 -1\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 4 1 2 3 4\nM SAP 1 1 1 0\nM SMT 1 SO3\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nSO3H\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 4 3 0 0 1 0 0 0 0 0999 V2000\n -1.2500 0.8500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2500 2.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2500 -0.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2500 0.8500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0 0 0 0\n 1 3 2 0 0 0 0\n 1 4 1 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SMT 1 SO3H\nM SAL 1 4 1 2 3 4\nM SAP 1 1 1 0\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nSO4\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 5 4 0 0 0 0 0 0 0 0999 V2000\n 7.6894 -6.2813 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0\n 8.5166 -6.2813 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0\n 7.6894 -5.4541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8582 -6.2813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6894 -7.1085 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 1 3 2 0 0 0 0\n 1 4 2 0 0 0 0\n 1 5 1 0 0 0 0\nG 1 0\nM CHG 2 2 -1 5 -1\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 5 1 2 3 4 5\nM SAP 1 1 1 0\nM SMT 1 SO4\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nSO4H\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 5 4 0 0 1 0 0 0 0 0999 V2000\n -2.7500 0.8500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2500 0.8500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2500 2.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2500 -0.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2500 0.8500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2 3 2 0 0 0 0\n 2 4 2 0 0 0 0\n 2 5 1 0 0 0 0\n 2 1 1 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SMT 1 SO4H\nM SAL 1 5 1 2 3 4 5\nM SAP 1 1 2 0\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nster\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n17 20 0 0 0 0 0 0 0 0999 V2000\n 14.0708 -13.7848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.0708 -12.9569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.7877 -12.5430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 15.5046 -12.9569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 15.5046 -13.7848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.7877 -14.1987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 16.2215 -14.1987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 16.9384 -13.7848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 16.9384 -12.9570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 16.2215 -12.5431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 16.2215 -11.7152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 16.9385 -11.3013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 17.6553 -11.7153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 17.6553 -12.5431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 18.4426 -12.7989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 18.9292 -12.1293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 18.4427 -11.4595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 0 0 0 0\n 2 3 1 0 0 0 0\n 4 3 1 0 0 0 0\n 5 4 1 0 0 0 0\n 6 5 1 0 0 0 0\n 1 6 1 0 0 0 0\n 5 7 1 0 0 0 0\n 7 8 1 0 0 0 0\n 8 9 1 0 0 0 0\n 9 10 1 0 0 0 0\n 10 4 1 0 0 0 0\n 11 10 1 0 0 0 0\n 12 11 1 0 0 0 0\n 13 12 1 0 0 0 0\n 14 13 1 0 0 0 0\n 9 14 1 0 0 0 0\n 15 14 1 0 0 0 0\n 16 15 1 0 0 0 0\n 17 16 1 0 0 0 0\n 13 17 1 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 17 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17\nM SAP 1 1 1 0\nM SMT 1 ster\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nTBDMS\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 7 6 0 0 1 0 0 0 0 0999 V2000\n 0.0000 0.0000 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 1 3 1 0 0 0 0\n 1 4 1 0 0 0 0\n 2 5 1 0 0 0 0\n 2 6 1 0 0 0 0\n 2 7 1 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SMT 1 TBDMS\nM SAL 1 7 1 2 3 4 5 6 7\nM SAP 1 1 1 0\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nTBDPS\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 17 18 0 0 1 0 0 0 0 0999 V2000\n 0.0000 0.0000 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2990 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2990 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2990 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2990 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0000 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2990 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2990 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2990 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2990 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0000 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 1 3 1 0 0 0 0\n 2 4 1 0 0 0 0\n 2 5 1 0 0 0 0\n 1 6 1 0 0 0 0\n 7 6 1 0 0 0 0\n 7 8 2 0 0 0 0\n 6 9 2 0 0 0 0\n 9 10 1 0 0 0 0\n 10 11 2 0 0 0 0\n 11 8 1 0 0 0 0\n 1 12 1 0 0 0 0\n 13 12 1 0 0 0 0\n 13 14 2 0 0 0 0\n 12 15 2 0 0 0 0\n 15 16 1 0 0 0 0\n 16 17 2 0 0 0 0\n 17 14 1 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SMT 1 TBDPS\nM SAL 1 17 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17\nM SAP 1 1 1 0\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\ntBu\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 4 3 0 0 0 0 0 0 0 0999 V2000\n 13.6875 -8.3317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.9715 -8.7451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.4035 -8.7451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.6875 -7.5049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 0 0 0 0\n 1 3 1 0 0 0 0\n 1 4 1 0 0 0 0\nG 1 0\ntBu\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 4 1 2 3 4\nM SAP 1 1 1 0\nM SMT 1 tBu\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nTf\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 7 6 0 0 0 0 0 0 0 0999 V2000\n 10.9688 -5.2936 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0\n 10.9688 -4.1127 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0\n 9.9456 -3.5220 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 10.9688 -2.9313 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 11.9919 -3.5220 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 12.1499 -5.2936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 9.7876 -5.2936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 0 0 0 0\n 2 3 1 0 0 0 0\n 2 4 1 0 0 0 0\n 2 5 1 0 0 0 0\n 1 6 2 0 0 0 0\n 1 7 2 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 7 1 2 3 4 5 6 7\nM SAP 1 1 1 0\nM SMT 1 Tf\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nTMS\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 4 3 0 0 1 0 0 0 0 0999 V2000\n 1.5000 0.0000 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 1 3 1 0 0 0 0\n 1 4 1 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SMT 1 TMS\nM SAL 1 4 1 2 3 4\nM SAP 1 1 1 0\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nTos\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 10 10 0 0 1 0 0 0 0 0999 V2000\n 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0000 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0000 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 1 3 2 0 0 0 0\n 1 4 2 0 0 0 0\n 2 5 2 0 0 0 0\n 5 6 1 0 0 0 0\n 6 7 2 0 0 0 0\n 7 8 1 0 0 0 0\n 8 9 2 0 0 0 0\n 9 2 1 0 0 0 0\n 7 10 1 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 10 1 2 3 4 5 6 7 8 9 10\nM SAP 1 1 1 0\nM SMT 1 Tos\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nTs\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 10 10 0 0 0 0 0 0 0 0999 V2000\n 9.2500 -9.7293 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2500 -8.9027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5318 -8.4935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5318 -7.6629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2483 -7.2495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.9619 -7.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.9619 -8.4898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2483 -6.4223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.0768 -9.7293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4232 -9.7293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 0 0 0 0\n 3 2 2 0 0 0 0\n 4 3 1 0 0 0 0\n 5 4 2 0 0 0 0\n 6 5 1 0 0 0 0\n 7 6 2 0 0 0 0\n 2 7 1 0 0 0 0\n 5 8 1 0 0 0 0\n 1 9 2 0 0 0 0\n 1 10 2 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 10 1 2 3 4 5 6 7 8 9 10\nM SAP 1 1 1 0\nM SMT 1 Ts\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n";
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7828
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var templatesRawData$1 = "Ac\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 3 2 0 0 0 0 0 0 0 0999 V2000\n 3.3951 -3.5754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6785 -3.9891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3951 -2.7480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 0 0 0 0\n 1 3 2 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 3 1 2 3\nM SAP 1 1 1 0\nM SMT 1 Ac\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nBn\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 7 7 0 0 0 0 0 0 0 0999 V2000\n 9.2471 -6.8849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2471 -7.7119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5306 -8.1254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5306 -8.9561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2489 -9.3651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.9609 -8.9523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.9609 -8.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2 3 2 0 0 0 0\n 7 2 1 0 0 0 0\n 6 7 2 0 0 0 0\n 5 6 1 0 0 0 0\n 4 5 2 0 0 0 0\n 3 4 1 0 0 0 0\n 2 1 1 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 7 1 2 3 4 5 6 7\nM SAP 1 1 1 0\nM SMT 1 Bn\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nBoc\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 7 6 0 0 1 0 0 0 0 0999 V2000\n 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2500 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7500 2.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7500 -0.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 1 3 2 0 0 0 0\n 2 4 1 0 0 0 0\n 4 5 1 0 0 0 0\n 4 6 1 0 0 0 0\n 4 7 1 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 7 1 2 3 4 5 6 7\nM SAP 1 1 1 0\nM SMT 1 Boc\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nBu\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 4 3 0 0 0 0 0 0 0 0999 V2000\n 12.6135 -8.3317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.3295 -7.9183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.0455 -8.3317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.7615 -7.9183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 2 3 1 0 0 0 0\n 3 4 1 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 4 1 2 3 4\nM SAP 1 1 1 0\nM SMT 1 Bu\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n$$$$\n\nBz\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 8 8 0 0 0 0 0 0 0 0999 V2000\n 9.1980 -7.1408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.1980 -7.9679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4815 -8.3813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4815 -9.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.1998 -9.6211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.9118 -9.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.9118 -8.3809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.9143 -6.7272 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 0 0 0 0\n 2 3 2 0 0 0 0\n 3 4 1 0 0 0 0\n 4 5 2 0 0 0 0\n 5 6 1 0 0 0 0\n 6 7 2 0 0 0 0\n 7 2 1 0 0 0 0\n 1 8 2 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 8 1 2 3 4 5 6 7 8\nM SAP 1 1 1 0\nM SMT 1 Bz\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nCbz\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 10 10 0 0 1 0 0 0 0 0999 V2000\n 8.5563 4.7294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.8554 3.9794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.8554 2.4794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5563 1.7294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2573 2.4794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2573 3.9794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9582 4.7294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6592 3.9794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3602 4.7294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3602 6.2294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0 0 0 0\n 2 3 1 0 0 0 0\n 3 4 2 0 0 0 0\n 4 5 1 0 0 0 0\n 5 6 2 0 0 0 0\n 6 1 1 0 0 0 0\n 6 7 1 0 0 0 0\n 7 8 1 0 0 0 0\n 8 9 1 0 0 0 0\n 9 10 2 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SMT 1 Cbz\nM SAL 1 10 1 2 3 4 5 6 7 8 9 10\nM SAP 1 1 9 0\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nC2H5\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 2 1 0 0 0 0 0 0 0 0999 V2000\n 2.3125 -3.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0285 -3.2741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 2 1 2\nM SAP 1 1 1 0\nM SMT 1 C2H5\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n$$$$\n\nCCl3\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 4 3 0 0 0 0 0 0 0 0999 V2000\n 3.7449 -7.2954 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0\n 3.7449 -6.5524 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5875 -7.2954 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9179 -7.2954 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 1 3 1 0 0 0 0\n 1 4 1 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 4 1 2 3 4\nM SAP 1 1 1 0\nM SMT 1 CCl3\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n$$$$\n\nCF3\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 4 3 0 0 0 0 0 0 0 0999 V2000\n 3.7449 -7.2954 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0\n 3.7449 -6.5524 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5875 -7.2954 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9179 -7.2954 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 1 3 1 0 0 0 0\n 1 4 1 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 4 1 2 3 4\nM SAP 1 1 1 0\nM SMT 1 CF3\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nCN\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 2 1 0 0 1 0 0 0 0 0999 V2000\n -4.4500 5.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9500 5.0500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 3 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SMT 1 CN\nM SAL 1 2 1 2\nM SAP 1 1 1 0\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nCO2Et\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 5 4 0 0 0 0 0 0 0 0999 V2000\n 8.1962 -6.9168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.2413 -6.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2187 -6.3264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1736 -6.3264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 11.2641 -6.3261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 3 1 0 0 0 0\n 1 4 2 0 0 0 0\n 3 2 1 0 0 0 0\n 2 5 1 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 5 1 3 2 5 4\nM SAP 1 1 1 0\nM SMT 1 CO2Et\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nCO2H\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 3 2 0 0 0 0 0 0 0 0999 V2000\n 13.6876 -8.3811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.4041 -7.9673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 12.9709 -7.9673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 1 3 2 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 3 1 2 3\nM SAP 1 1 1 0\nM SMT 1 CO2H\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nCO2Me\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 4 3 0 0 0 0 0 0 0 0999 V2000\n 8.4852 -6.1758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2023 -5.7617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 9.9195 -6.1757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7680 -5.7617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 2 3 1 0 0 0 0\n 1 4 2 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 4 1 2 3 4\nM SAP 1 1 1 0\nM SMT 1 CO2Me\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nCONH2\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 3 2 0 0 1 0 0 0 0 0999 V2000\n -7.8000 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.0500 4.5490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -7.0500 1.9510 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0 0 0 0\n 1 3 1 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SMT 1 CONH2\nM SAL 1 3 1 2 3\nM SAP 1 1 1 0\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nCO2Pr\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 6 5 0 0 0 0 0 0 0 0999 V2000\n 8.2161 -8.0454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.2839 -7.4545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.2611 -8.0452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2386 -7.4549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 12.3068 -8.0451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1935 -7.4549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 4 1 0 0 0 0\n 1 6 2 0 0 0 0\n 4 3 1 0 0 0 0\n 3 2 1 0 0 0 0\n 2 5 1 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 6 1 4 3 2 5 6\nM SAP 1 1 1 0\nM SMT 1 CO2Pr\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nCO2tBu\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 7 6 0 0 0 0 0 0 0 0999 V2000\n 12.5930 -8.0955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.8080 -7.2933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 13.1803 -8.6827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 13.9825 -8.4678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.1974 -7.6656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.7846 -8.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.5697 -9.0550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0 0 0 0\n 1 3 1 0 0 0 0\n 3 4 1 0 0 0 0\n 4 5 1 0 0 0 0\n 4 6 1 0 0 0 0\n 4 7 1 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 7 1 2 3 4 5 6 7\nM SAP 1 1 1 0\nM SMT 1 CO2tBu\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nCp\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 5 5 0 0 0 0 0 0 0 0999 V2000\n 9.2500 -7.4876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5798 -7.9745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.8358 -8.7624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.6642 -8.7624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.9202 -7.9745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 2 3 2 0 0 0 0\n 3 4 1 0 0 0 0\n 4 5 2 0 0 0 0\n 5 1 1 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 5 1 2 3 4 5\nM SAP 1 1 1 0\nM SMT 1 Cp\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nCPh3\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 19 21 0 0 0 0 0 0 0 0999 V2000\n 15.9886 -1.0358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 15.9886 0.0188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 16.7001 0.4303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 16.7001 1.2533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 15.9909 1.6684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 15.2735 1.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 15.2735 0.4338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 16.9301 -0.7496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 17.5932 -1.2407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 18.3491 -0.9130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 18.4450 -0.0936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 17.7775 0.3981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 17.0261 0.0699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 15.0133 -0.7081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.8526 0.0987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.0721 0.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.4516 -0.1839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.6191 -0.9941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.4003 -1.2545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2 3 1 0 0 0 0\n 7 2 2 0 0 0 0\n 6 7 1 0 0 0 0\n 5 6 2 0 0 0 0\n 4 5 1 0 0 0 0\n 3 4 2 0 0 0 0\n 8 9 1 0 0 0 0\n 13 8 2 0 0 0 0\n 12 13 1 0 0 0 0\n 11 12 2 0 0 0 0\n 10 11 1 0 0 0 0\n 9 10 2 0 0 0 0\n 14 15 1 0 0 0 0\n 19 14 2 0 0 0 0\n 18 19 1 0 0 0 0\n 17 18 2 0 0 0 0\n 16 17 1 0 0 0 0\n 15 16 2 0 0 0 0\n 1 2 1 0 0 0 0\n 1 8 1 0 0 0 0\n 1 14 1 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 15 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15\nM SAL 1 4 16 17 18 19\nM SAP 1 1 1 0\nM SMT 1 CPh3\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nCy\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 6 6 0 0 1 0 0 0 0 0999 V2000\n 3.9490 -2.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6500 -3.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6500 -4.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9490 -5.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2481 -4.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2481 -3.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2 3 1 0 0 0 0\n 2 1 1 0 0 0 0\n 3 4 1 0 0 0 0\n 4 5 1 0 0 0 0\n 5 6 1 0 0 0 0\n 6 1 1 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 6 1 2 3 4 5 6\nM SAP 1 1 1 0\nM SMT 1 Cy\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nEt\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 2 1 0 0 0 0 0 0 0 0999 V2000\n 13.3295 -8.3317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.0455 -7.9183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\nG 1 0\nEt\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 2 1 2\nM SAP 1 1 1 0\nM SMT 1 Et\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nFMOC\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 17 19 0 0 1 0 0 0 0 0999 V2000\n 7.2573 3.9794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9582 4.7294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6592 3.9794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3602 4.7294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3602 6.2294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4141 2.4876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.8814 2.1758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.6313 3.4748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.6276 4.5895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.0985 3.7867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.5620 5.2133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.5583 6.3280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.0911 6.0161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4105 1.3729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8740 -0.0537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.3412 -0.3655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.3449 0.7492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 2 3 1 0 0 0 0\n 3 4 1 0 0 0 0\n 4 5 2 0 0 0 0\n 1 6 1 0 0 0 0\n 6 7 2 0 0 0 0\n 7 8 1 0 0 0 0\n 8 9 2 0 0 0 0\n 9 1 1 0 0 0 0\n 8 10 1 0 0 0 0\n 10 11 2 0 0 0 0\n 11 12 1 0 0 0 0\n 12 13 2 0 0 0 0\n 13 9 1 0 0 0 0\n 6 14 1 0 0 0 0\n 14 15 2 0 0 0 0\n 15 16 1 0 0 0 0\n 16 17 2 0 0 0 0\n 17 7 1 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 17 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17\nM SAP 1 1 4 0\nM SMT 1 FMOC\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\niBu\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 4 3 0 0 0 0 0 0 0 0999 V2000\n 8.5340 -8.7451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2500 -8.3317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.9660 -8.7451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2500 -7.5049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 2 3 1 0 0 0 0\n 2 4 1 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 4 1 2 3 4\nM SAP 1 1 1 0\nM SMT 1 iBu\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nIndole\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 9 10 0 0 0 0 0 0 0 0999 V2000\n 6.0712 -7.3174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5571 -7.9865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0711 -8.6554 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2847 -8.3999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2847 -7.5730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5715 -7.1602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8554 -7.5733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8554 -8.4034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5732 -8.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0 0 0 0\n 2 3 1 0 0 0 0\n 3 4 1 0 0 0 0\n 4 5 2 0 0 0 0\n 5 1 1 0 0 0 0\n 5 6 1 0 0 0 0\n 6 7 2 0 0 0 0\n 7 8 1 0 0 0 0\n 8 9 2 0 0 0 0\n 9 4 1 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 9 1 2 3 4 5 6 7 8 9\nM SAP 1 1 1 0\nM SMT 1 Indole\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\niPr\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 3 2 0 0 0 0 0 0 0 0999 V2000\n 16.5000 -12.5433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 15.7840 -12.9567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 17.2160 -12.9567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 0 0 0 0\n 1 3 1 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 3 1 2 3\nM SAP 1 1 1 0\nM SMT 1 iPr\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nMe\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 1 0 0 0 0 0 0 0 0 0999 V2000\n 9.2500 -8.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 1 1\nM SAP 1 1 1 0\nM SMT 1 Me\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nMes\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 8 8 0 0 1 0 0 0 0 0999 V2000\n -0.1000 1.6571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6500 0.3581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6500 2.9561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1500 0.3581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9000 1.6571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1500 2.9561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9000 4.2552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9000 -0.9409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 1 3 2 0 0 0 0\n 2 4 2 0 0 0 0\n 4 5 1 0 0 0 0\n 5 6 2 0 0 0 0\n 6 3 1 0 0 0 0\n 6 7 1 0 0 0 0\n 4 8 1 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 8 1 2 3 4 5 6 7 8\nM SAP 1 1 8 0\nM SMT 1 Mes\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nMs\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 4 3 0 0 0 0 0 0 0 0999 V2000\n 13.6876 -8.4891 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0\n 13.6876 -7.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.5143 -8.4891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 12.8607 -8.4891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 0 0 0 0\n 1 3 2 0 0 0 0\n 1 4 2 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 4 1 2 3 4\nM SAP 1 1 1 0\nM SMT 1 Ms\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nNCO\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 3 2 0 0 0 0 0 0 0 0999 V2000\n 6.2976 -9.9063 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1250 -9.9063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9524 -9.9063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0 0 0 0\n 2 3 2 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 3 1 2 3\nM SAP 1 1 1 0\nM SMT 1 NCO\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nNCS\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 3 2 0 0 0 0 0 0 0 0999 V2000\n 7.0476 -8.8750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8750 -8.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7024 -8.8750 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0 0 0 0\n 2 3 2 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 3 1 2 3\nM SAP 1 1 1 0\nM SMT 1 NCS\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nNHPh\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 7 7 0 0 0 0 0 0 0 0999 V2000\n 6.5715 -5.1888 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7479 -5.1888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3322 -4.4689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5051 -4.4689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0946 -5.1877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5086 -5.9047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3338 -5.9047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3 4 2 0 0 0 0\n 2 3 1 0 0 0 0\n 7 2 2 0 0 0 0\n 6 7 1 0 0 0 0\n 5 6 2 0 0 0 0\n 4 5 1 0 0 0 0\n 1 2 1 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 7 1 2 3 4 5 6 7\nM SAP 1 1 1 0\nM SMT 1 NHPh\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nNO2\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 3 2 0 0 1 0 0 0 0 0999 V2000\n -6.6000 4.4000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0\n -5.8500 5.6990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8500 3.1010 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0 0 0 0\n 1 3 1 0 0 0 0\nM CHG 2 1 1 3 -1\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SMT 1 NO2\nM SAL 1 3 1 2 3\nM SAP 1 1 1 0\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nOAc\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 4 3 0 0 1 0 0 0 0 0999 V2000\n -8.0010 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -6.7019 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4029 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.7019 4.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 2 3 1 0 0 0 0\n 2 4 2 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SMT 1 OAc\nM SAL 1 4 1 2 3 4\nM SAP 1 1 1 0\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nOCF3\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 5 4 0 0 1 0 0 0 0 0999 V2000\n 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5000 -1.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5000 1.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 2 3 1 0 0 0 0\n 2 4 1 0 0 0 0\n 2 5 1 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SMT 1 OCF3\nM SAL 1 5 1 2 3 4 5\nM SAP 1 1 1 0\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nOCN\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 3 2 0 0 0 0 0 0 0 0999 V2000\n 6.2976 -8.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1250 -8.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9524 -8.1250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 2 3 3 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 3 1 2 3\nM SAP 1 1 1 0\nM SMT 1 OCN\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nOEt\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 3 2 0 0 0 0 0 0 0 0999 V2000\n 14.3514 -7.9669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 13.6354 -8.3803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.9194 -7.9669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 0 0 0 0\n 2 3 1 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 3 1 2 3\nM SAP 1 1 1 0\nM SMT 1 OEt\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nOMe\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 2 1 0 0 0 0 0 0 0 0999 V2000\n 13.9934 -7.9675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 13.2774 -8.3809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 2 1 2\nM SAP 1 1 1 0\nM SMT 1 OMe\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nPh\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 6 6 0 0 0 0 0 0 0 0999 V2000\n 14.3985 -7.7114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.3985 -8.5387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.6865 -8.9516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.9682 -8.5424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.9682 -7.7118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.6847 -7.2984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 2 0 0 0 0\n 3 2 1 0 0 0 0\n 4 3 2 0 0 0 0\n 5 4 1 0 0 0 0\n 6 5 2 0 0 0 0\n 1 6 1 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 6 1 2 3 4 5 6\nM SAP 1 1 1 0\nM SMT 1 Ph\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nPhCOOH\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 9 9 0 0 0 0 0 0 0 0999 V2000\n 13.6014 -8.4081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 12.8849 -7.9944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.1683 -8.4081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.4518 -7.9944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.7352 -8.4081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.7352 -9.2355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.4518 -9.6492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.1683 -9.2355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.8849 -7.1670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 0 0 0 0\n 3 2 1 0 0 0 0\n 4 3 1 0 0 0 0\n 5 4 2 0 0 0 0\n 6 5 1 0 0 0 0\n 7 6 2 0 0 0 0\n 8 7 1 0 0 0 0\n 3 8 2 0 0 0 0\n 2 9 2 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 9 1 2 3 4 5 6 7 8 9\nM SAP 1 1 1 0\nM SMT 1 PhCOOH\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nPiv\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 6 5 0 0 1 0 0 0 0 0999 V2000\n 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5490 -0.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9510 -2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0 0 0 0\n 1 3 1 0 0 0 0\n 3 4 1 0 0 0 0\n 3 5 1 0 0 0 0\n 3 6 1 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SMT 1 Piv\nM SAL 1 6 1 2 3 4 5 6\nM SAP 1 1 1 0\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nPO2\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 3 2 0 0 0 0 0 0 0 0999 V2000\n 9.1697 -8.4569 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0\n 9.5847 -7.7424 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0\n 8.3425 -8.4569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 1 3 2 0 0 0 0\nG 1 0\nM CHG 1 2 -1\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 3 1 2 3\nM SAP 1 1 1 0\nM SMT 1 PO2\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nPO3\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 4 3 0 0 0 0 0 0 0 0999 V2000\n 7.8750 -3.5505 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0\n 8.7022 -3.5505 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0\n 7.8750 -2.7234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0478 -3.5505 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 1 3 2 0 0 0 0\n 1 4 1 0 0 0 0\nG 1 0\nM CHG 2 2 -1 4 -1\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 4 1 2 3 4\nM SAP 1 1 1 0\nM SMT 1 PO3\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nPO3H2\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 4 3 0 0 1 0 0 0 0 0999 V2000\n -1.2500 0.8500 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2500 2.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2500 -0.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2500 0.8500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0 0 0 0\n 1 3 1 0 0 0 0\n 1 4 1 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SMT 1 PO3H2\nM SAL 1 4 1 2 3 4\nM SAP 1 1 1 0\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nPO4\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 5 4 0 0 0 0 0 0 0 0999 V2000\n 9.6258 -5.7188 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0\n 10.4530 -5.7188 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0\n 9.6258 -4.8916 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7945 -5.7188 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0\n 9.6258 -6.5459 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 1 3 2 0 0 0 0\n 1 4 1 0 0 0 0\n 1 5 1 0 0 0 0\nG 1 0\nM CHG 3 2 0 4 -1 5 -1\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 5 1 2 3 4 5\nM SAP 1 1 2 0\nM SMT 1 PO4\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nPO4H2\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 5 4 0 0 1 0 0 0 0 0999 V2000\n -2.7500 0.8500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2500 0.8500 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2500 2.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2500 -0.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2500 0.8500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2 3 2 0 0 0 0\n 2 4 1 0 0 0 0\n 2 5 1 0 0 0 0\n 2 1 1 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SMT 1 PO4H2\nM SAL 1 5 1 2 3 4 5\nM SAP 1 1 5 0\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nPr\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 3 2 0 0 0 0 0 0 0 0999 V2000\n 12.9715 -8.3317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.6875 -7.9183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.4035 -8.3317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 2 3 1 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 3 1 2 3\nM SAP 1 1 1 0\nM SMT 1 Pr\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nsBu\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 4 3 0 0 0 0 0 0 0 0999 V2000\n 5.6730 -8.0431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9564 -8.4569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3895 -8.4569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1061 -8.0431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 0 0 0 0\n 1 3 1 0 0 0 0\n 3 4 1 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 4 1 2 3 4\nM SAP 1 1 1 0\nM SMT 1 sBu\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nSCN\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 3 2 0 0 0 0 0 0 0 0999 V2000\n 4.9851 -6.8125 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8125 -6.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6399 -6.8125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 2 3 3 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 3 1 2 3\nM SAP 1 1 1 0\nM SMT 1 SCN\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nSO2\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 3 2 0 0 0 0 0 0 0 0999 V2000\n 6.9189 -5.7696 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3330 -5.0545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0918 -5.7696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0 0 0 0\n 1 3 2 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 3 1 2 3\nM SAP 1 1 1 0\nM SMT 1 SO2\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nSO2Cl\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 4 3 0 0 0 0 0 0 0 0999 V2000\n 8.8345 -7.9568 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0\n 9.6659 -7.9568 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 8.8345 -7.1296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 8.0074 -7.9568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 1 3 2 0 0 0 0\n 1 4 2 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 4 1 2 3 4\nM SAP 1 1 1 0\nM SMT 1 SO2Cl\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nSO2H\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 3 2 0 0 1 0 0 0 0 0999 V2000\n -1.2500 0.8500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2500 2.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2500 -0.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0 0 0 0\n 1 3 1 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SMT 1 SO2H\nM SAL 1 3 1 2 3\nM SAP 1 1 1 0\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nSO3\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 4 3 0 0 0 0 0 0 0 0999 V2000\n 9.0313 -7.9568 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0\n 9.8626 -7.9568 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0\n 9.0313 -7.1296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 8.2042 -7.9568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 1 3 2 0 0 0 0\n 1 4 2 0 0 0 0\nG 1 0\nM CHG 1 2 -1\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 4 1 2 3 4\nM SAP 1 1 1 0\nM SMT 1 SO3\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nSO3H\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 4 3 0 0 1 0 0 0 0 0999 V2000\n -1.2500 0.8500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2500 2.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2500 -0.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2500 0.8500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0 0 0 0\n 1 3 2 0 0 0 0\n 1 4 1 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SMT 1 SO3H\nM SAL 1 4 1 2 3 4\nM SAP 1 1 1 0\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nSO4\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 5 4 0 0 0 0 0 0 0 0999 V2000\n 7.6894 -6.2813 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0\n 8.5166 -6.2813 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0\n 7.6894 -5.4541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8582 -6.2813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6894 -7.1085 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 1 3 2 0 0 0 0\n 1 4 2 0 0 0 0\n 1 5 1 0 0 0 0\nG 1 0\nM CHG 2 2 0 5 -1\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 5 1 2 3 4 5\nM SAP 1 1 2 0\nM SMT 1 SO4\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nSO4H\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 5 4 0 0 1 0 0 0 0 0999 V2000\n -2.7500 0.8500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2500 0.8500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2500 2.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2500 -0.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2500 0.8500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2 3 2 0 0 0 0\n 2 4 2 0 0 0 0\n 2 5 1 0 0 0 0\n 2 1 1 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SMT 1 SO4H\nM SAL 1 5 1 2 3 4 5\nM SAP 1 1 5 0\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nster\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n17 20 0 0 0 0 0 0 0 0999 V2000\n 14.0708 -13.7848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.0708 -12.9569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.7877 -12.5430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 15.5046 -12.9569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 15.5046 -13.7848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.7877 -14.1987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 16.2215 -14.1987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 16.9384 -13.7848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 16.9384 -12.9570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 16.2215 -12.5431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 16.2215 -11.7152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 16.9385 -11.3013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 17.6553 -11.7153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 17.6553 -12.5431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 18.4426 -12.7989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 18.9292 -12.1293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 18.4427 -11.4595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 0 0 0 0\n 2 3 1 0 0 0 0\n 4 3 1 0 0 0 0\n 5 4 1 0 0 0 0\n 6 5 1 0 0 0 0\n 1 6 1 0 0 0 0\n 5 7 1 0 0 0 0\n 7 8 1 0 0 0 0\n 8 9 1 0 0 0 0\n 9 10 1 0 0 0 0\n 10 4 1 0 0 0 0\n 11 10 1 0 0 0 0\n 12 11 1 0 0 0 0\n 13 12 1 0 0 0 0\n 14 13 1 0 0 0 0\n 9 14 1 0 0 0 0\n 15 14 1 0 0 0 0\n 16 15 1 0 0 0 0\n 17 16 1 0 0 0 0\n 13 17 1 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 17 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17\nM SAP 1 1 1 0\nM SMT 1 ster\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nTBDMS\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 7 6 0 0 1 0 0 0 0 0999 V2000\n 0.0000 0.0000 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 1 3 1 0 0 0 0\n 1 4 1 0 0 0 0\n 2 5 1 0 0 0 0\n 2 6 1 0 0 0 0\n 2 7 1 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SMT 1 TBDMS\nM SAL 1 7 1 2 3 4 5 6 7\nM SAP 1 1 1 0\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nTBDPS\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 17 18 0 0 1 0 0 0 0 0999 V2000\n 0.0000 0.0000 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2990 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2990 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2990 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2990 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0000 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2990 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2990 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2990 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2990 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0000 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 1 3 1 0 0 0 0\n 2 4 1 0 0 0 0\n 2 5 1 0 0 0 0\n 1 6 1 0 0 0 0\n 7 6 1 0 0 0 0\n 7 8 2 0 0 0 0\n 6 9 2 0 0 0 0\n 9 10 1 0 0 0 0\n 10 11 2 0 0 0 0\n 11 8 1 0 0 0 0\n 1 12 1 0 0 0 0\n 13 12 1 0 0 0 0\n 13 14 2 0 0 0 0\n 12 15 2 0 0 0 0\n 15 16 1 0 0 0 0\n 16 17 2 0 0 0 0\n 17 14 1 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SMT 1 TBDPS\nM SAL 1 17 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17\nM SAP 1 1 1 0\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\ntBu\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 4 3 0 0 0 0 0 0 0 0999 V2000\n 13.6875 -8.7451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.1875 -8.7451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.1875 -8.7451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.6875 -8.2451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 0 0 0 0\n 1 3 1 0 0 0 0\n 1 4 1 0 0 0 0\nG 1 0\ntBu\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 4 1 2 3 4\nM SAP 1 1 1 0\nM SMT 1 tBu\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nTf\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 7 6 0 0 0 0 0 0 0 0999 V2000\n 10.9688 -5.2936 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0\n 10.9688 -4.1127 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0\n 9.9456 -3.5220 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 10.9688 -2.9313 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 11.9919 -3.5220 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 12.1499 -5.2936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 9.7876 -5.2936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 0 0 0 0\n 2 3 1 0 0 0 0\n 2 4 1 0 0 0 0\n 2 5 1 0 0 0 0\n 1 6 2 0 0 0 0\n 1 7 2 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 7 1 2 3 4 5 6 7\nM SAP 1 1 1 0\nM SMT 1 Tf\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nTMS\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 4 3 0 0 1 0 0 0 0 0999 V2000\n 1.5000 0.0000 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 1 3 1 0 0 0 0\n 1 4 1 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SMT 1 TMS\nM SAL 1 4 1 2 3 4\nM SAP 1 1 1 0\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nTos\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 10 10 0 0 1 0 0 0 0 0999 V2000\n 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0000 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0000 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 1 3 2 0 0 0 0\n 1 4 2 0 0 0 0\n 2 5 2 0 0 0 0\n 5 6 1 0 0 0 0\n 6 7 2 0 0 0 0\n 7 8 1 0 0 0 0\n 8 9 2 0 0 0 0\n 9 2 1 0 0 0 0\n 7 10 1 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 10 1 2 3 4 5 6 7 8 9 10\nM SAP 1 1 1 0\nM SMT 1 Tos\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nTs\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 10 10 0 0 0 0 0 0 0 0999 V2000\n 9.2500 -9.7293 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2500 -8.9027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5318 -8.4935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5318 -7.6629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2483 -7.2495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.9619 -7.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.9619 -8.4898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2483 -6.4223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.0768 -9.7293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4232 -9.7293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 0 0 0 0\n 3 2 2 0 0 0 0\n 4 3 1 0 0 0 0\n 5 4 2 0 0 0 0\n 6 5 1 0 0 0 0\n 7 6 2 0 0 0 0\n 2 7 1 0 0 0 0\n 5 8 1 0 0 0 0\n 1 9 2 0 0 0 0\n 1 10 2 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 10 1 2 3 4 5 6 7 8 9 10\nM SAP 1 1 1 0\nM SMT 1 Ts\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n";
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CHANGED
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var templatesRawData$1 = "Ac\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 3 2 0 0 0 0 0 0 0 0999 V2000\n 3.3951 -3.5754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6785 -3.9891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3951 -2.7480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 0 0 0 0\n 1 3 2 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 3 1 2 3\nM SAP 1 1 1 0\nM SMT 1 Ac\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nBn\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 7 7 0 0 0 0 0 0 0 0999 V2000\n 9.2471 -6.8849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2471 -7.7119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5306 -8.1254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5306 -8.9561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2489 -9.3651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.9609 -8.9523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.9609 -8.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2 3 2 0 0 0 0\n 7 2 1 0 0 0 0\n 6 7 2 0 0 0 0\n 5 6 1 0 0 0 0\n 4 5 2 0 0 0 0\n 3 4 1 0 0 0 0\n 2 1 1 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 7 1 2 3 4 5 6 7\nM SAP 1 1 1 0\nM SMT 1 Bn\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nBoc\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 7 6 0 0 1 0 0 0 0 0999 V2000\n 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2500 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7500 2.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7500 -0.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 1 3 2 0 0 0 0\n 2 4 1 0 0 0 0\n 4 5 1 0 0 0 0\n 4 6 1 0 0 0 0\n 4 7 1 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 7 1 2 3 4 5 6 7\nM SAP 1 1 1 0\nM SMT 1 Boc\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nBu\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 4 3 0 0 0 0 0 0 0 0999 V2000\n 12.6135 -8.3317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.3295 -7.9183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.0455 -8.3317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.7615 -7.9183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 2 3 1 0 0 0 0\n 3 4 1 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 4 1 2 3 4\nM SAP 1 1 1 0\nM SMT 1 Bu\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n$$$$\n\nBz\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 8 8 0 0 0 0 0 0 0 0999 V2000\n 9.1980 -7.1408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.1980 -7.9679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4815 -8.3813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4815 -9.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.1998 -9.6211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.9118 -9.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.9118 -8.3809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.9143 -6.7272 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 0 0 0 0\n 2 3 2 0 0 0 0\n 3 4 1 0 0 0 0\n 4 5 2 0 0 0 0\n 5 6 1 0 0 0 0\n 6 7 2 0 0 0 0\n 7 2 1 0 0 0 0\n 1 8 2 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 8 1 2 3 4 5 6 7 8\nM SAP 1 1 1 0\nM SMT 1 Bz\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nCbz\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 10 10 0 0 1 0 0 0 0 0999 V2000\n 8.5563 4.7294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.8554 3.9794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.8554 2.4794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5563 1.7294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2573 2.4794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2573 3.9794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9582 4.7294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6592 3.9794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3602 4.7294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3602 6.2294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0 0 0 0\n 2 3 1 0 0 0 0\n 3 4 2 0 0 0 0\n 4 5 1 0 0 0 0\n 5 6 2 0 0 0 0\n 6 1 1 0 0 0 0\n 6 7 1 0 0 0 0\n 7 8 1 0 0 0 0\n 8 9 1 0 0 0 0\n 9 10 2 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SMT 1 Cbz\nM SAL 1 10 1 2 3 4 5 6 7 8 9 10\nM SAP 1 1 9 0\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nC2H5\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 2 1 0 0 0 0 0 0 0 0999 V2000\n 2.3125 -3.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0285 -3.2741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 2 1 2\nM SAP 1 1 1 0\nM SMT 1 C2H5\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n$$$$\n\nCCl3\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 4 3 0 0 0 0 0 0 0 0999 V2000\n 3.7449 -7.2954 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0\n 3.7449 -6.5524 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5875 -7.2954 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9179 -7.2954 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 1 3 1 0 0 0 0\n 1 4 1 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 4 1 2 3 4\nM SAP 1 1 1 0\nM SMT 1 CCl3\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n$$$$\n\nCF3\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 4 3 0 0 0 0 0 0 0 0999 V2000\n 3.7449 -7.2954 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0\n 3.7449 -6.5524 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5875 -7.2954 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9179 -7.2954 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 1 3 1 0 0 0 0\n 1 4 1 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 4 1 2 3 4\nM SAP 1 1 1 0\nM SMT 1 CF3\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nCN\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 2 1 0 0 1 0 0 0 0 0999 V2000\n -4.4500 5.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9500 5.0500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 3 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SMT 1 CN\nM SAL 1 2 1 2\nM SAP 1 1 1 0\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nCO2Et\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 5 4 0 0 0 0 0 0 0 0999 V2000\n 8.1962 -6.9168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.2413 -6.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2187 -6.3264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1736 -6.3264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 11.2641 -6.3261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 3 1 0 0 0 0\n 1 4 2 0 0 0 0\n 3 2 1 0 0 0 0\n 2 5 1 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 5 1 3 2 5 4\nM SAP 1 1 1 0\nM SMT 1 CO2Et\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nCO2H\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 3 2 0 0 0 0 0 0 0 0999 V2000\n 13.6876 -8.3811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.4041 -7.9673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 12.9709 -7.9673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 1 3 2 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 3 1 2 3\nM SAP 1 1 1 0\nM SMT 1 CO2H\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nCO2Me\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 4 3 0 0 0 0 0 0 0 0999 V2000\n 8.4852 -6.1758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2023 -5.7617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 9.9195 -6.1757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7680 -5.7617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 2 3 1 0 0 0 0\n 1 4 2 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 4 1 2 3 4\nM SAP 1 1 1 0\nM SMT 1 CO2Me\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nCONH2\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 3 2 0 0 1 0 0 0 0 0999 V2000\n -7.8000 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.0500 4.5490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -7.0500 1.9510 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0 0 0 0\n 1 3 1 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SMT 1 CONH2\nM SAL 1 3 1 2 3\nM SAP 1 1 1 0\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nCO2Pr\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 6 5 0 0 0 0 0 0 0 0999 V2000\n 8.2161 -8.0454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.2839 -7.4545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.2611 -8.0452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2386 -7.4549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 12.3068 -8.0451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1935 -7.4549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 4 1 0 0 0 0\n 1 6 2 0 0 0 0\n 4 3 1 0 0 0 0\n 3 2 1 0 0 0 0\n 2 5 1 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 6 1 4 3 2 5 6\nM SAP 1 1 1 0\nM SMT 1 CO2Pr\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nCO2tBu\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 7 6 0 0 0 0 0 0 0 0999 V2000\n 12.5930 -8.0955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.8080 -7.2933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 13.1803 -8.6827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 13.9825 -8.4678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.1974 -7.6656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.7846 -8.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.5697 -9.0550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0 0 0 0\n 1 3 1 0 0 0 0\n 3 4 1 0 0 0 0\n 4 5 1 0 0 0 0\n 4 6 1 0 0 0 0\n 4 7 1 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 7 1 2 3 4 5 6 7\nM SAP 1 1 1 0\nM SMT 1 CO2tBu\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nCp\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 5 5 0 0 0 0 0 0 0 0999 V2000\n 9.2500 -7.4876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5798 -7.9745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.8358 -8.7624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.6642 -8.7624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.9202 -7.9745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 2 3 2 0 0 0 0\n 3 4 1 0 0 0 0\n 4 5 2 0 0 0 0\n 5 1 1 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 5 1 2 3 4 5\nM SAP 1 1 1 0\nM SMT 1 Cp\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nCPh3\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 19 21 0 0 0 0 0 0 0 0999 V2000\n 15.9886 -1.0358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 15.9886 0.0188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 16.7001 0.4303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 16.7001 1.2533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 15.9909 1.6684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 15.2735 1.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 15.2735 0.4338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 16.9301 -0.7496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 17.5932 -1.2407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 18.3491 -0.9130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 18.4450 -0.0936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 17.7775 0.3981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 17.0261 0.0699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 15.0133 -0.7081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.8526 0.0987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.0721 0.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.4516 -0.1839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.6191 -0.9941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.4003 -1.2545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2 3 1 0 0 0 0\n 7 2 2 0 0 0 0\n 6 7 1 0 0 0 0\n 5 6 2 0 0 0 0\n 4 5 1 0 0 0 0\n 3 4 2 0 0 0 0\n 8 9 1 0 0 0 0\n 13 8 2 0 0 0 0\n 12 13 1 0 0 0 0\n 11 12 2 0 0 0 0\n 10 11 1 0 0 0 0\n 9 10 2 0 0 0 0\n 14 15 1 0 0 0 0\n 19 14 2 0 0 0 0\n 18 19 1 0 0 0 0\n 17 18 2 0 0 0 0\n 16 17 1 0 0 0 0\n 15 16 2 0 0 0 0\n 1 2 1 0 0 0 0\n 1 8 1 0 0 0 0\n 1 14 1 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 15 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15\nM SAL 1 4 16 17 18 19\nM SAP 1 1 1 0\nM SMT 1 CPh3\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nCy\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 6 6 0 0 1 0 0 0 0 0999 V2000\n 3.9490 -2.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6500 -3.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6500 -4.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9490 -5.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2481 -4.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2481 -3.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2 3 1 0 0 0 0\n 2 1 1 0 0 0 0\n 3 4 1 0 0 0 0\n 4 5 1 0 0 0 0\n 5 6 1 0 0 0 0\n 6 1 1 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 6 1 2 3 4 5 6\nM SAP 1 1 1 0\nM SMT 1 Cy\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nEt\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 2 1 0 0 0 0 0 0 0 0999 V2000\n 13.3295 -8.3317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.0455 -7.9183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\nG 1 0\nEt\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 2 1 2\nM SAP 1 1 1 0\nM SMT 1 Et\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nFMOC\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 17 19 0 0 1 0 0 0 0 0999 V2000\n 7.2573 3.9794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9582 4.7294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6592 3.9794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3602 4.7294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3602 6.2294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4141 2.4876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.8814 2.1758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.6313 3.4748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.6276 4.5895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.0985 3.7867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.5620 5.2133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.5583 6.3280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.0911 6.0161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4105 1.3729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8740 -0.0537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.3412 -0.3655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.3449 0.7492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 2 3 1 0 0 0 0\n 3 4 1 0 0 0 0\n 4 5 2 0 0 0 0\n 1 6 1 0 0 0 0\n 6 7 2 0 0 0 0\n 7 8 1 0 0 0 0\n 8 9 2 0 0 0 0\n 9 1 1 0 0 0 0\n 8 10 1 0 0 0 0\n 10 11 2 0 0 0 0\n 11 12 1 0 0 0 0\n 12 13 2 0 0 0 0\n 13 9 1 0 0 0 0\n 6 14 1 0 0 0 0\n 14 15 2 0 0 0 0\n 15 16 1 0 0 0 0\n 16 17 2 0 0 0 0\n 17 7 1 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 17 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17\nM SAP 1 1 4 0\nM SMT 1 FMOC\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\niBu\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 4 3 0 0 0 0 0 0 0 0999 V2000\n 8.5340 -8.7451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2500 -8.3317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.9660 -8.7451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2500 -7.5049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 2 3 1 0 0 0 0\n 2 4 1 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 4 1 2 3 4\nM SAP 1 1 1 0\nM SMT 1 iBu\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nIndole\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 9 10 0 0 0 0 0 0 0 0999 V2000\n 6.0712 -7.3174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5571 -7.9865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0711 -8.6554 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2847 -8.3999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2847 -7.5730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5715 -7.1602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8554 -7.5733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8554 -8.4034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5732 -8.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0 0 0 0\n 2 3 1 0 0 0 0\n 3 4 1 0 0 0 0\n 4 5 2 0 0 0 0\n 5 1 1 0 0 0 0\n 5 6 1 0 0 0 0\n 6 7 2 0 0 0 0\n 7 8 1 0 0 0 0\n 8 9 2 0 0 0 0\n 9 4 1 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 9 1 2 3 4 5 6 7 8 9\nM SAP 1 1 1 0\nM SMT 1 Indole\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\niPr\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 3 2 0 0 0 0 0 0 0 0999 V2000\n 16.5000 -12.5433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 15.7840 -12.9567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 17.2160 -12.9567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 0 0 0 0\n 1 3 1 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 3 1 2 3\nM SAP 1 1 1 0\nM SMT 1 iPr\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nMe\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 1 0 0 0 0 0 0 0 0 0999 V2000\n 9.2500 -8.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 1 1\nM SAP 1 1 1 0\nM SMT 1 Me\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nMes\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 8 8 0 0 1 0 0 0 0 0999 V2000\n -0.1000 1.6571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6500 0.3581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6500 2.9561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1500 0.3581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9000 1.6571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1500 2.9561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9000 4.2552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9000 -0.9409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 1 3 2 0 0 0 0\n 2 4 2 0 0 0 0\n 4 5 1 0 0 0 0\n 5 6 2 0 0 0 0\n 6 3 1 0 0 0 0\n 6 7 1 0 0 0 0\n 4 8 1 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 8 1 2 3 4 5 6 7 8\nM SAP 1 1 8 0\nM SMT 1 Mes\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nMs\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 4 3 0 0 0 0 0 0 0 0999 V2000\n 13.6876 -8.4891 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0\n 13.6876 -7.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.5143 -8.4891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 12.8607 -8.4891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 0 0 0 0\n 1 3 2 0 0 0 0\n 1 4 2 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 4 1 2 3 4\nM SAP 1 1 1 0\nM SMT 1 Ms\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nNCO\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 3 2 0 0 0 0 0 0 0 0999 V2000\n 6.2976 -9.9063 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1250 -9.9063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9524 -9.9063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0 0 0 0\n 2 3 2 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 3 1 2 3\nM SAP 1 1 1 0\nM SMT 1 NCO\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nNCS\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 3 2 0 0 0 0 0 0 0 0999 V2000\n 7.0476 -8.8750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8750 -8.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7024 -8.8750 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0 0 0 0\n 2 3 2 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 3 1 2 3\nM SAP 1 1 1 0\nM SMT 1 NCS\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nNHPh\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 7 7 0 0 0 0 0 0 0 0999 V2000\n 6.5715 -5.1888 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7479 -5.1888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3322 -4.4689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5051 -4.4689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0946 -5.1877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5086 -5.9047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3338 -5.9047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3 4 2 0 0 0 0\n 2 3 1 0 0 0 0\n 7 2 2 0 0 0 0\n 6 7 1 0 0 0 0\n 5 6 2 0 0 0 0\n 4 5 1 0 0 0 0\n 1 2 1 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 7 1 2 3 4 5 6 7\nM SAP 1 1 1 0\nM SMT 1 NHPh\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nNO2\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 3 2 0 0 1 0 0 0 0 0999 V2000\n -6.6000 4.4000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0\n -5.8500 5.6990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8500 3.1010 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0 0 0 0\n 1 3 1 0 0 0 0\nM CHG 2 1 1 3 -1\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SMT 1 NO2\nM SAL 1 3 1 2 3\nM SAP 1 1 1 0\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nOAc\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 4 3 0 0 1 0 0 0 0 0999 V2000\n -8.0010 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -6.7019 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4029 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.7019 4.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 2 3 1 0 0 0 0\n 2 4 2 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SMT 1 OAc\nM SAL 1 4 1 2 3 4\nM SAP 1 1 1 0\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nOCF3\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 5 4 0 0 1 0 0 0 0 0999 V2000\n 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5000 -1.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5000 1.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 2 3 1 0 0 0 0\n 2 4 1 0 0 0 0\n 2 5 1 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SMT 1 OCF3\nM SAL 1 5 1 2 3 4 5\nM SAP 1 1 1 0\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nOCN\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 3 2 0 0 0 0 0 0 0 0999 V2000\n 6.2976 -8.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1250 -8.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9524 -8.1250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 2 3 3 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 3 1 2 3\nM SAP 1 1 1 0\nM SMT 1 OCN\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nOEt\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 3 2 0 0 0 0 0 0 0 0999 V2000\n 14.3514 -7.9669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 13.6354 -8.3803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.9194 -7.9669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 0 0 0 0\n 2 3 1 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 3 1 2 3\nM SAP 1 1 1 0\nM SMT 1 OEt\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nOMe\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 2 1 0 0 0 0 0 0 0 0999 V2000\n 13.9934 -7.9675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 13.2774 -8.3809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 2 1 2\nM SAP 1 1 1 0\nM SMT 1 OMe\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nPh\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 6 6 0 0 0 0 0 0 0 0999 V2000\n 14.3985 -7.7114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.3985 -8.5387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.6865 -8.9516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.9682 -8.5424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.9682 -7.7118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.6847 -7.2984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 2 0 0 0 0\n 3 2 1 0 0 0 0\n 4 3 2 0 0 0 0\n 5 4 1 0 0 0 0\n 6 5 2 0 0 0 0\n 1 6 1 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 6 1 2 3 4 5 6\nM SAP 1 1 1 0\nM SMT 1 Ph\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nPhCOOH\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 9 9 0 0 0 0 0 0 0 0999 V2000\n 13.6014 -8.4081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 12.8849 -7.9944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.1683 -8.4081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.4518 -7.9944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.7352 -8.4081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.7352 -9.2355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.4518 -9.6492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.1683 -9.2355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.8849 -7.1670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 0 0 0 0\n 3 2 1 0 0 0 0\n 4 3 1 0 0 0 0\n 5 4 2 0 0 0 0\n 6 5 1 0 0 0 0\n 7 6 2 0 0 0 0\n 8 7 1 0 0 0 0\n 3 8 2 0 0 0 0\n 2 9 2 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 9 1 2 3 4 5 6 7 8 9\nM SAP 1 1 1 0\nM SMT 1 PhCOOH\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nPiv\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 6 5 0 0 1 0 0 0 0 0999 V2000\n 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5490 -0.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9510 -2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0 0 0 0\n 1 3 1 0 0 0 0\n 3 4 1 0 0 0 0\n 3 5 1 0 0 0 0\n 3 6 1 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SMT 1 Piv\nM SAL 1 6 1 2 3 4 5 6\nM SAP 1 1 1 0\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nPO2\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 3 2 0 0 0 0 0 0 0 0999 V2000\n 9.1697 -8.4569 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0\n 9.5847 -7.7424 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0\n 8.3425 -8.4569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 1 3 2 0 0 0 0\nG 1 0\nM CHG 1 2 -1\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 3 1 2 3\nM SAP 1 1 1 0\nM SMT 1 PO2\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nPO3\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 4 3 0 0 0 0 0 0 0 0999 V2000\n 7.8750 -3.5505 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0\n 8.7022 -3.5505 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0\n 7.8750 -2.7234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0478 -3.5505 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 1 3 2 0 0 0 0\n 1 4 1 0 0 0 0\nG 1 0\nM CHG 2 2 -1 4 -1\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 4 1 2 3 4\nM SAP 1 1 1 0\nM SMT 1 PO3\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nPO3H2\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 4 3 0 0 1 0 0 0 0 0999 V2000\n -1.2500 0.8500 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2500 2.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2500 -0.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2500 0.8500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0 0 0 0\n 1 3 1 0 0 0 0\n 1 4 1 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SMT 1 PO3H2\nM SAL 1 4 1 2 3 4\nM SAP 1 1 1 0\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nPO4\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 5 4 0 0 0 0 0 0 0 0999 V2000\n 9.6258 -5.7188 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0\n 10.4530 -5.7188 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0\n 9.6258 -4.8916 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7945 -5.7188 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0\n 9.6258 -6.5459 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 1 3 2 0 0 0 0\n 1 4 1 0 0 0 0\n 1 5 1 0 0 0 0\nG 1 0\nM CHG 3 2 -1 4 -1 5 -1\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 5 1 2 3 4 5\nM SAP 1 1 1 0\nM SMT 1 PO4\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nPO4H2\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 5 4 0 0 1 0 0 0 0 0999 V2000\n -2.7500 0.8500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2500 0.8500 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2500 2.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2500 -0.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2500 0.8500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2 3 2 0 0 0 0\n 2 4 1 0 0 0 0\n 2 5 1 0 0 0 0\n 2 1 1 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SMT 1 PO4H2\nM SAL 1 5 1 2 3 4 5\nM SAP 1 1 2 0\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nPr\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 3 2 0 0 0 0 0 0 0 0999 V2000\n 12.9715 -8.3317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.6875 -7.9183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.4035 -8.3317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 2 3 1 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 3 1 2 3\nM SAP 1 1 1 0\nM SMT 1 Pr\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nsBu\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 4 3 0 0 0 0 0 0 0 0999 V2000\n 5.6730 -8.0431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9564 -8.4569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3895 -8.4569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1061 -8.0431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 0 0 0 0\n 1 3 1 0 0 0 0\n 3 4 1 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 4 1 2 3 4\nM SAP 1 1 1 0\nM SMT 1 sBu\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nSCN\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 3 2 0 0 0 0 0 0 0 0999 V2000\n 4.9851 -6.8125 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8125 -6.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6399 -6.8125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 2 3 3 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 3 1 2 3\nM SAP 1 1 1 0\nM SMT 1 SCN\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nSO2\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 3 2 0 0 0 0 0 0 0 0999 V2000\n 6.9189 -5.7696 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3330 -5.0545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0918 -5.7696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0 0 0 0\n 1 3 2 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 3 1 2 3\nM SAP 1 1 1 0\nM SMT 1 SO2\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nSO2Cl\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 4 3 0 0 0 0 0 0 0 0999 V2000\n 8.8345 -7.9568 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0\n 9.6659 -7.9568 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 8.8345 -7.1296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 8.0074 -7.9568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 1 3 2 0 0 0 0\n 1 4 2 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 4 1 2 3 4\nM SAP 1 1 1 0\nM SMT 1 SO2Cl\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nSO2H\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 3 2 0 0 1 0 0 0 0 0999 V2000\n -1.2500 0.8500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2500 2.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2500 -0.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0 0 0 0\n 1 3 2 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SMT 1 SO2H\nM SAL 1 3 1 2 3\nM SAP 1 1 1 0\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nSO3\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 4 3 0 0 0 0 0 0 0 0999 V2000\n 9.0313 -7.9568 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0\n 9.8626 -7.9568 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0\n 9.0313 -7.1296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 8.2042 -7.9568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 1 3 2 0 0 0 0\n 1 4 2 0 0 0 0\nG 1 0\nM CHG 1 2 -1\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 4 1 2 3 4\nM SAP 1 1 1 0\nM SMT 1 SO3\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nSO3H\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 4 3 0 0 1 0 0 0 0 0999 V2000\n -1.2500 0.8500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2500 2.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2500 -0.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2500 0.8500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0 0 0 0\n 1 3 2 0 0 0 0\n 1 4 1 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SMT 1 SO3H\nM SAL 1 4 1 2 3 4\nM SAP 1 1 1 0\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nSO4\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 5 4 0 0 0 0 0 0 0 0999 V2000\n 7.6894 -6.2813 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0\n 8.5166 -6.2813 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0\n 7.6894 -5.4541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8582 -6.2813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6894 -7.1085 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 1 3 2 0 0 0 0\n 1 4 2 0 0 0 0\n 1 5 1 0 0 0 0\nG 1 0\nM CHG 2 2 -1 5 -1\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 5 1 2 3 4 5\nM SAP 1 1 1 0\nM SMT 1 SO4\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nSO4H\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 5 4 0 0 1 0 0 0 0 0999 V2000\n -2.7500 0.8500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2500 0.8500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2500 2.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2500 -0.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2500 0.8500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2 3 2 0 0 0 0\n 2 4 2 0 0 0 0\n 2 5 1 0 0 0 0\n 2 1 1 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SMT 1 SO4H\nM SAL 1 5 1 2 3 4 5\nM SAP 1 1 2 0\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nster\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n17 20 0 0 0 0 0 0 0 0999 V2000\n 14.0708 -13.7848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.0708 -12.9569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.7877 -12.5430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 15.5046 -12.9569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 15.5046 -13.7848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.7877 -14.1987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 16.2215 -14.1987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 16.9384 -13.7848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 16.9384 -12.9570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 16.2215 -12.5431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 16.2215 -11.7152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 16.9385 -11.3013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 17.6553 -11.7153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 17.6553 -12.5431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 18.4426 -12.7989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 18.9292 -12.1293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 18.4427 -11.4595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 0 0 0 0\n 2 3 1 0 0 0 0\n 4 3 1 0 0 0 0\n 5 4 1 0 0 0 0\n 6 5 1 0 0 0 0\n 1 6 1 0 0 0 0\n 5 7 1 0 0 0 0\n 7 8 1 0 0 0 0\n 8 9 1 0 0 0 0\n 9 10 1 0 0 0 0\n 10 4 1 0 0 0 0\n 11 10 1 0 0 0 0\n 12 11 1 0 0 0 0\n 13 12 1 0 0 0 0\n 14 13 1 0 0 0 0\n 9 14 1 0 0 0 0\n 15 14 1 0 0 0 0\n 16 15 1 0 0 0 0\n 17 16 1 0 0 0 0\n 13 17 1 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 17 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17\nM SAP 1 1 1 0\nM SMT 1 ster\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nTBDMS\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 7 6 0 0 1 0 0 0 0 0999 V2000\n 0.0000 0.0000 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 1 3 1 0 0 0 0\n 1 4 1 0 0 0 0\n 2 5 1 0 0 0 0\n 2 6 1 0 0 0 0\n 2 7 1 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SMT 1 TBDMS\nM SAL 1 7 1 2 3 4 5 6 7\nM SAP 1 1 1 0\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nTBDPS\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 17 18 0 0 1 0 0 0 0 0999 V2000\n 0.0000 0.0000 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2990 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2990 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2990 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2990 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0000 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2990 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2990 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2990 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2990 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0000 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 1 3 1 0 0 0 0\n 2 4 1 0 0 0 0\n 2 5 1 0 0 0 0\n 1 6 1 0 0 0 0\n 7 6 1 0 0 0 0\n 7 8 2 0 0 0 0\n 6 9 2 0 0 0 0\n 9 10 1 0 0 0 0\n 10 11 2 0 0 0 0\n 11 8 1 0 0 0 0\n 1 12 1 0 0 0 0\n 13 12 1 0 0 0 0\n 13 14 2 0 0 0 0\n 12 15 2 0 0 0 0\n 15 16 1 0 0 0 0\n 16 17 2 0 0 0 0\n 17 14 1 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SMT 1 TBDPS\nM SAL 1 17 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17\nM SAP 1 1 1 0\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\ntBu\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 4 3 0 0 0 0 0 0 0 0999 V2000\n 13.6875 -8.3317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.9715 -8.7451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.4035 -8.7451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.6875 -7.5049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 0 0 0 0\n 1 3 1 0 0 0 0\n 1 4 1 0 0 0 0\nG 1 0\ntBu\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 4 1 2 3 4\nM SAP 1 1 1 0\nM SMT 1 tBu\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nTf\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 7 6 0 0 0 0 0 0 0 0999 V2000\n 10.9688 -5.2936 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0\n 10.9688 -4.1127 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0\n 9.9456 -3.5220 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 10.9688 -2.9313 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 11.9919 -3.5220 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 12.1499 -5.2936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 9.7876 -5.2936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 0 0 0 0\n 2 3 1 0 0 0 0\n 2 4 1 0 0 0 0\n 2 5 1 0 0 0 0\n 1 6 2 0 0 0 0\n 1 7 2 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 7 1 2 3 4 5 6 7\nM SAP 1 1 1 0\nM SMT 1 Tf\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nTMS\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 4 3 0 0 1 0 0 0 0 0999 V2000\n 1.5000 0.0000 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 1 3 1 0 0 0 0\n 1 4 1 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SMT 1 TMS\nM SAL 1 4 1 2 3 4\nM SAP 1 1 1 0\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nTos\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 10 10 0 0 1 0 0 0 0 0999 V2000\n 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0000 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0000 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 1 3 2 0 0 0 0\n 1 4 2 0 0 0 0\n 2 5 2 0 0 0 0\n 5 6 1 0 0 0 0\n 6 7 2 0 0 0 0\n 7 8 1 0 0 0 0\n 8 9 2 0 0 0 0\n 9 2 1 0 0 0 0\n 7 10 1 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 10 1 2 3 4 5 6 7 8 9 10\nM SAP 1 1 1 0\nM SMT 1 Tos\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nTs\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 10 10 0 0 0 0 0 0 0 0999 V2000\n 9.2500 -9.7293 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2500 -8.9027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5318 -8.4935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5318 -7.6629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2483 -7.2495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.9619 -7.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.9619 -8.4898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2483 -6.4223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.0768 -9.7293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4232 -9.7293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 0 0 0 0\n 3 2 2 0 0 0 0\n 4 3 1 0 0 0 0\n 5 4 2 0 0 0 0\n 6 5 1 0 0 0 0\n 7 6 2 0 0 0 0\n 2 7 1 0 0 0 0\n 5 8 1 0 0 0 0\n 1 9 2 0 0 0 0\n 1 10 2 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 10 1 2 3 4 5 6 7 8 9 10\nM SAP 1 1 1 0\nM SMT 1 Ts\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n";
|
|
7765
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+
var templatesRawData$1 = "Ac\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 3 2 0 0 0 0 0 0 0 0999 V2000\n 3.3951 -3.5754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6785 -3.9891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3951 -2.7480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 0 0 0 0\n 1 3 2 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 3 1 2 3\nM SAP 1 1 1 0\nM SMT 1 Ac\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nBn\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 7 7 0 0 0 0 0 0 0 0999 V2000\n 9.2471 -6.8849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2471 -7.7119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5306 -8.1254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5306 -8.9561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2489 -9.3651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.9609 -8.9523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.9609 -8.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2 3 2 0 0 0 0\n 7 2 1 0 0 0 0\n 6 7 2 0 0 0 0\n 5 6 1 0 0 0 0\n 4 5 2 0 0 0 0\n 3 4 1 0 0 0 0\n 2 1 1 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 7 1 2 3 4 5 6 7\nM SAP 1 1 1 0\nM SMT 1 Bn\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nBoc\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 7 6 0 0 1 0 0 0 0 0999 V2000\n 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2500 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7500 2.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7500 -0.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 1 3 2 0 0 0 0\n 2 4 1 0 0 0 0\n 4 5 1 0 0 0 0\n 4 6 1 0 0 0 0\n 4 7 1 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 7 1 2 3 4 5 6 7\nM SAP 1 1 1 0\nM SMT 1 Boc\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nBu\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 4 3 0 0 0 0 0 0 0 0999 V2000\n 12.6135 -8.3317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.3295 -7.9183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.0455 -8.3317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.7615 -7.9183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 2 3 1 0 0 0 0\n 3 4 1 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 4 1 2 3 4\nM SAP 1 1 1 0\nM SMT 1 Bu\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n$$$$\n\nBz\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 8 8 0 0 0 0 0 0 0 0999 V2000\n 9.1980 -7.1408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.1980 -7.9679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4815 -8.3813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4815 -9.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.1998 -9.6211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.9118 -9.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.9118 -8.3809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.9143 -6.7272 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 0 0 0 0\n 2 3 2 0 0 0 0\n 3 4 1 0 0 0 0\n 4 5 2 0 0 0 0\n 5 6 1 0 0 0 0\n 6 7 2 0 0 0 0\n 7 2 1 0 0 0 0\n 1 8 2 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 8 1 2 3 4 5 6 7 8\nM SAP 1 1 1 0\nM SMT 1 Bz\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nCbz\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 10 10 0 0 1 0 0 0 0 0999 V2000\n 8.5563 4.7294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.8554 3.9794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.8554 2.4794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5563 1.7294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2573 2.4794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2573 3.9794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9582 4.7294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6592 3.9794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3602 4.7294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3602 6.2294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0 0 0 0\n 2 3 1 0 0 0 0\n 3 4 2 0 0 0 0\n 4 5 1 0 0 0 0\n 5 6 2 0 0 0 0\n 6 1 1 0 0 0 0\n 6 7 1 0 0 0 0\n 7 8 1 0 0 0 0\n 8 9 1 0 0 0 0\n 9 10 2 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SMT 1 Cbz\nM SAL 1 10 1 2 3 4 5 6 7 8 9 10\nM SAP 1 1 9 0\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nC2H5\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 2 1 0 0 0 0 0 0 0 0999 V2000\n 2.3125 -3.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0285 -3.2741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 2 1 2\nM SAP 1 1 1 0\nM SMT 1 C2H5\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n$$$$\n\nCCl3\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 4 3 0 0 0 0 0 0 0 0999 V2000\n 3.7449 -7.2954 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0\n 3.7449 -6.5524 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5875 -7.2954 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9179 -7.2954 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 1 3 1 0 0 0 0\n 1 4 1 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 4 1 2 3 4\nM SAP 1 1 1 0\nM SMT 1 CCl3\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n$$$$\n\nCF3\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 4 3 0 0 0 0 0 0 0 0999 V2000\n 3.7449 -7.2954 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0\n 3.7449 -6.5524 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5875 -7.2954 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9179 -7.2954 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 1 3 1 0 0 0 0\n 1 4 1 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 4 1 2 3 4\nM SAP 1 1 1 0\nM SMT 1 CF3\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nCN\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 2 1 0 0 1 0 0 0 0 0999 V2000\n -4.4500 5.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9500 5.0500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 3 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SMT 1 CN\nM SAL 1 2 1 2\nM SAP 1 1 1 0\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nCO2Et\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 5 4 0 0 0 0 0 0 0 0999 V2000\n 8.1962 -6.9168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.2413 -6.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2187 -6.3264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1736 -6.3264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 11.2641 -6.3261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 3 1 0 0 0 0\n 1 4 2 0 0 0 0\n 3 2 1 0 0 0 0\n 2 5 1 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 5 1 3 2 5 4\nM SAP 1 1 1 0\nM SMT 1 CO2Et\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nCO2H\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 3 2 0 0 0 0 0 0 0 0999 V2000\n 13.6876 -8.3811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.4041 -7.9673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 12.9709 -7.9673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 1 3 2 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 3 1 2 3\nM SAP 1 1 1 0\nM SMT 1 CO2H\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nCO2Me\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 4 3 0 0 0 0 0 0 0 0999 V2000\n 8.4852 -6.1758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2023 -5.7617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 9.9195 -6.1757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7680 -5.7617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 2 3 1 0 0 0 0\n 1 4 2 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 4 1 2 3 4\nM SAP 1 1 1 0\nM SMT 1 CO2Me\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nCONH2\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 3 2 0 0 1 0 0 0 0 0999 V2000\n -7.8000 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.0500 4.5490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -7.0500 1.9510 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0 0 0 0\n 1 3 1 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SMT 1 CONH2\nM SAL 1 3 1 2 3\nM SAP 1 1 1 0\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nCO2Pr\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 6 5 0 0 0 0 0 0 0 0999 V2000\n 8.2161 -8.0454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.2839 -7.4545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.2611 -8.0452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2386 -7.4549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 12.3068 -8.0451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1935 -7.4549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 4 1 0 0 0 0\n 1 6 2 0 0 0 0\n 4 3 1 0 0 0 0\n 3 2 1 0 0 0 0\n 2 5 1 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 6 1 4 3 2 5 6\nM SAP 1 1 1 0\nM SMT 1 CO2Pr\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nCO2tBu\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 7 6 0 0 0 0 0 0 0 0999 V2000\n 12.5930 -8.0955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.8080 -7.2933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 13.1803 -8.6827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 13.9825 -8.4678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.1974 -7.6656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.7846 -8.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.5697 -9.0550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0 0 0 0\n 1 3 1 0 0 0 0\n 3 4 1 0 0 0 0\n 4 5 1 0 0 0 0\n 4 6 1 0 0 0 0\n 4 7 1 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 7 1 2 3 4 5 6 7\nM SAP 1 1 1 0\nM SMT 1 CO2tBu\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nCp\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 5 5 0 0 0 0 0 0 0 0999 V2000\n 9.2500 -7.4876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5798 -7.9745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.8358 -8.7624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.6642 -8.7624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.9202 -7.9745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 2 3 2 0 0 0 0\n 3 4 1 0 0 0 0\n 4 5 2 0 0 0 0\n 5 1 1 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 5 1 2 3 4 5\nM SAP 1 1 1 0\nM SMT 1 Cp\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nCPh3\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 19 21 0 0 0 0 0 0 0 0999 V2000\n 15.9886 -1.0358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 15.9886 0.0188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 16.7001 0.4303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 16.7001 1.2533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 15.9909 1.6684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 15.2735 1.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 15.2735 0.4338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 16.9301 -0.7496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 17.5932 -1.2407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 18.3491 -0.9130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 18.4450 -0.0936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 17.7775 0.3981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 17.0261 0.0699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 15.0133 -0.7081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.8526 0.0987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.0721 0.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.4516 -0.1839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.6191 -0.9941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.4003 -1.2545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2 3 1 0 0 0 0\n 7 2 2 0 0 0 0\n 6 7 1 0 0 0 0\n 5 6 2 0 0 0 0\n 4 5 1 0 0 0 0\n 3 4 2 0 0 0 0\n 8 9 1 0 0 0 0\n 13 8 2 0 0 0 0\n 12 13 1 0 0 0 0\n 11 12 2 0 0 0 0\n 10 11 1 0 0 0 0\n 9 10 2 0 0 0 0\n 14 15 1 0 0 0 0\n 19 14 2 0 0 0 0\n 18 19 1 0 0 0 0\n 17 18 2 0 0 0 0\n 16 17 1 0 0 0 0\n 15 16 2 0 0 0 0\n 1 2 1 0 0 0 0\n 1 8 1 0 0 0 0\n 1 14 1 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 15 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15\nM SAL 1 4 16 17 18 19\nM SAP 1 1 1 0\nM SMT 1 CPh3\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nCy\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 6 6 0 0 1 0 0 0 0 0999 V2000\n 3.9490 -2.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6500 -3.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6500 -4.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9490 -5.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2481 -4.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2481 -3.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2 3 1 0 0 0 0\n 2 1 1 0 0 0 0\n 3 4 1 0 0 0 0\n 4 5 1 0 0 0 0\n 5 6 1 0 0 0 0\n 6 1 1 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 6 1 2 3 4 5 6\nM SAP 1 1 1 0\nM SMT 1 Cy\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nEt\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 2 1 0 0 0 0 0 0 0 0999 V2000\n 13.3295 -8.3317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.0455 -7.9183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\nG 1 0\nEt\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 2 1 2\nM SAP 1 1 1 0\nM SMT 1 Et\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nFMOC\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 17 19 0 0 1 0 0 0 0 0999 V2000\n 7.2573 3.9794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9582 4.7294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6592 3.9794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3602 4.7294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3602 6.2294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4141 2.4876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.8814 2.1758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.6313 3.4748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.6276 4.5895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.0985 3.7867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.5620 5.2133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.5583 6.3280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.0911 6.0161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4105 1.3729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8740 -0.0537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.3412 -0.3655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.3449 0.7492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 2 3 1 0 0 0 0\n 3 4 1 0 0 0 0\n 4 5 2 0 0 0 0\n 1 6 1 0 0 0 0\n 6 7 2 0 0 0 0\n 7 8 1 0 0 0 0\n 8 9 2 0 0 0 0\n 9 1 1 0 0 0 0\n 8 10 1 0 0 0 0\n 10 11 2 0 0 0 0\n 11 12 1 0 0 0 0\n 12 13 2 0 0 0 0\n 13 9 1 0 0 0 0\n 6 14 1 0 0 0 0\n 14 15 2 0 0 0 0\n 15 16 1 0 0 0 0\n 16 17 2 0 0 0 0\n 17 7 1 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 17 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17\nM SAP 1 1 4 0\nM SMT 1 FMOC\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\niBu\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 4 3 0 0 0 0 0 0 0 0999 V2000\n 8.5340 -8.7451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2500 -8.3317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.9660 -8.7451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2500 -7.5049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 2 3 1 0 0 0 0\n 2 4 1 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 4 1 2 3 4\nM SAP 1 1 1 0\nM SMT 1 iBu\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nIndole\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 9 10 0 0 0 0 0 0 0 0999 V2000\n 6.0712 -7.3174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5571 -7.9865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0711 -8.6554 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2847 -8.3999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2847 -7.5730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5715 -7.1602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8554 -7.5733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8554 -8.4034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5732 -8.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0 0 0 0\n 2 3 1 0 0 0 0\n 3 4 1 0 0 0 0\n 4 5 2 0 0 0 0\n 5 1 1 0 0 0 0\n 5 6 1 0 0 0 0\n 6 7 2 0 0 0 0\n 7 8 1 0 0 0 0\n 8 9 2 0 0 0 0\n 9 4 1 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 9 1 2 3 4 5 6 7 8 9\nM SAP 1 1 1 0\nM SMT 1 Indole\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\niPr\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 3 2 0 0 0 0 0 0 0 0999 V2000\n 16.5000 -12.5433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 15.7840 -12.9567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 17.2160 -12.9567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 0 0 0 0\n 1 3 1 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 3 1 2 3\nM SAP 1 1 1 0\nM SMT 1 iPr\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nMe\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 1 0 0 0 0 0 0 0 0 0999 V2000\n 9.2500 -8.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 1 1\nM SAP 1 1 1 0\nM SMT 1 Me\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nMes\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 8 8 0 0 1 0 0 0 0 0999 V2000\n -0.1000 1.6571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6500 0.3581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6500 2.9561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1500 0.3581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9000 1.6571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1500 2.9561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9000 4.2552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9000 -0.9409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 1 3 2 0 0 0 0\n 2 4 2 0 0 0 0\n 4 5 1 0 0 0 0\n 5 6 2 0 0 0 0\n 6 3 1 0 0 0 0\n 6 7 1 0 0 0 0\n 4 8 1 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 8 1 2 3 4 5 6 7 8\nM SAP 1 1 8 0\nM SMT 1 Mes\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nMs\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 4 3 0 0 0 0 0 0 0 0999 V2000\n 13.6876 -8.4891 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0\n 13.6876 -7.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.5143 -8.4891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 12.8607 -8.4891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 0 0 0 0\n 1 3 2 0 0 0 0\n 1 4 2 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 4 1 2 3 4\nM SAP 1 1 1 0\nM SMT 1 Ms\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nNCO\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 3 2 0 0 0 0 0 0 0 0999 V2000\n 6.2976 -9.9063 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1250 -9.9063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9524 -9.9063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0 0 0 0\n 2 3 2 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 3 1 2 3\nM SAP 1 1 1 0\nM SMT 1 NCO\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nNCS\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 3 2 0 0 0 0 0 0 0 0999 V2000\n 7.0476 -8.8750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8750 -8.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7024 -8.8750 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0 0 0 0\n 2 3 2 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 3 1 2 3\nM SAP 1 1 1 0\nM SMT 1 NCS\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nNHPh\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 7 7 0 0 0 0 0 0 0 0999 V2000\n 6.5715 -5.1888 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7479 -5.1888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3322 -4.4689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5051 -4.4689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0946 -5.1877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5086 -5.9047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3338 -5.9047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3 4 2 0 0 0 0\n 2 3 1 0 0 0 0\n 7 2 2 0 0 0 0\n 6 7 1 0 0 0 0\n 5 6 2 0 0 0 0\n 4 5 1 0 0 0 0\n 1 2 1 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 7 1 2 3 4 5 6 7\nM SAP 1 1 1 0\nM SMT 1 NHPh\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nNO2\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 3 2 0 0 1 0 0 0 0 0999 V2000\n -6.6000 4.4000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0\n -5.8500 5.6990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8500 3.1010 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0 0 0 0\n 1 3 1 0 0 0 0\nM CHG 2 1 1 3 -1\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SMT 1 NO2\nM SAL 1 3 1 2 3\nM SAP 1 1 1 0\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nOAc\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 4 3 0 0 1 0 0 0 0 0999 V2000\n -8.0010 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -6.7019 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4029 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.7019 4.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 2 3 1 0 0 0 0\n 2 4 2 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SMT 1 OAc\nM SAL 1 4 1 2 3 4\nM SAP 1 1 1 0\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nOCF3\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 5 4 0 0 1 0 0 0 0 0999 V2000\n 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5000 -1.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5000 1.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 2 3 1 0 0 0 0\n 2 4 1 0 0 0 0\n 2 5 1 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SMT 1 OCF3\nM SAL 1 5 1 2 3 4 5\nM SAP 1 1 1 0\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nOCN\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 3 2 0 0 0 0 0 0 0 0999 V2000\n 6.2976 -8.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1250 -8.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9524 -8.1250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 2 3 3 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 3 1 2 3\nM SAP 1 1 1 0\nM SMT 1 OCN\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nOEt\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 3 2 0 0 0 0 0 0 0 0999 V2000\n 14.3514 -7.9669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 13.6354 -8.3803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.9194 -7.9669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 0 0 0 0\n 2 3 1 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 3 1 2 3\nM SAP 1 1 1 0\nM SMT 1 OEt\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nOMe\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 2 1 0 0 0 0 0 0 0 0999 V2000\n 13.9934 -7.9675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 13.2774 -8.3809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 2 1 2\nM SAP 1 1 1 0\nM SMT 1 OMe\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nPh\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 6 6 0 0 0 0 0 0 0 0999 V2000\n 14.3985 -7.7114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.3985 -8.5387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.6865 -8.9516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.9682 -8.5424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.9682 -7.7118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.6847 -7.2984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 2 0 0 0 0\n 3 2 1 0 0 0 0\n 4 3 2 0 0 0 0\n 5 4 1 0 0 0 0\n 6 5 2 0 0 0 0\n 1 6 1 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 6 1 2 3 4 5 6\nM SAP 1 1 1 0\nM SMT 1 Ph\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nPhCOOH\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 9 9 0 0 0 0 0 0 0 0999 V2000\n 13.6014 -8.4081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 12.8849 -7.9944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.1683 -8.4081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.4518 -7.9944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.7352 -8.4081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.7352 -9.2355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.4518 -9.6492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.1683 -9.2355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.8849 -7.1670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 0 0 0 0\n 3 2 1 0 0 0 0\n 4 3 1 0 0 0 0\n 5 4 2 0 0 0 0\n 6 5 1 0 0 0 0\n 7 6 2 0 0 0 0\n 8 7 1 0 0 0 0\n 3 8 2 0 0 0 0\n 2 9 2 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 9 1 2 3 4 5 6 7 8 9\nM SAP 1 1 1 0\nM SMT 1 PhCOOH\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nPiv\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 6 5 0 0 1 0 0 0 0 0999 V2000\n 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5490 -0.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9510 -2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0 0 0 0\n 1 3 1 0 0 0 0\n 3 4 1 0 0 0 0\n 3 5 1 0 0 0 0\n 3 6 1 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SMT 1 Piv\nM SAL 1 6 1 2 3 4 5 6\nM SAP 1 1 1 0\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nPO2\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 3 2 0 0 0 0 0 0 0 0999 V2000\n 9.1697 -8.4569 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0\n 9.5847 -7.7424 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0\n 8.3425 -8.4569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 1 3 2 0 0 0 0\nG 1 0\nM CHG 1 2 -1\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 3 1 2 3\nM SAP 1 1 1 0\nM SMT 1 PO2\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nPO3\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 4 3 0 0 0 0 0 0 0 0999 V2000\n 7.8750 -3.5505 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0\n 8.7022 -3.5505 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0\n 7.8750 -2.7234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0478 -3.5505 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 1 3 2 0 0 0 0\n 1 4 1 0 0 0 0\nG 1 0\nM CHG 2 2 -1 4 -1\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 4 1 2 3 4\nM SAP 1 1 1 0\nM SMT 1 PO3\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nPO3H2\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 4 3 0 0 1 0 0 0 0 0999 V2000\n -1.2500 0.8500 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2500 2.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2500 -0.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2500 0.8500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0 0 0 0\n 1 3 1 0 0 0 0\n 1 4 1 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SMT 1 PO3H2\nM SAL 1 4 1 2 3 4\nM SAP 1 1 1 0\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nPO4\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 5 4 0 0 0 0 0 0 0 0999 V2000\n 9.6258 -5.7188 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0\n 10.4530 -5.7188 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0\n 9.6258 -4.8916 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7945 -5.7188 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0\n 9.6258 -6.5459 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 1 3 2 0 0 0 0\n 1 4 1 0 0 0 0\n 1 5 1 0 0 0 0\nG 1 0\nM CHG 3 2 0 4 -1 5 -1\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 5 1 2 3 4 5\nM SAP 1 1 2 0\nM SMT 1 PO4\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nPO4H2\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 5 4 0 0 1 0 0 0 0 0999 V2000\n -2.7500 0.8500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2500 0.8500 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2500 2.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2500 -0.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2500 0.8500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2 3 2 0 0 0 0\n 2 4 1 0 0 0 0\n 2 5 1 0 0 0 0\n 2 1 1 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SMT 1 PO4H2\nM SAL 1 5 1 2 3 4 5\nM SAP 1 1 5 0\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nPr\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 3 2 0 0 0 0 0 0 0 0999 V2000\n 12.9715 -8.3317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.6875 -7.9183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.4035 -8.3317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 2 3 1 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 3 1 2 3\nM SAP 1 1 1 0\nM SMT 1 Pr\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nsBu\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 4 3 0 0 0 0 0 0 0 0999 V2000\n 5.6730 -8.0431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9564 -8.4569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3895 -8.4569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1061 -8.0431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 0 0 0 0\n 1 3 1 0 0 0 0\n 3 4 1 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 4 1 2 3 4\nM SAP 1 1 1 0\nM SMT 1 sBu\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nSCN\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 3 2 0 0 0 0 0 0 0 0999 V2000\n 4.9851 -6.8125 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8125 -6.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6399 -6.8125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 2 3 3 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 3 1 2 3\nM SAP 1 1 1 0\nM SMT 1 SCN\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nSO2\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 3 2 0 0 0 0 0 0 0 0999 V2000\n 6.9189 -5.7696 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3330 -5.0545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0918 -5.7696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0 0 0 0\n 1 3 2 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 3 1 2 3\nM SAP 1 1 1 0\nM SMT 1 SO2\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nSO2Cl\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 4 3 0 0 0 0 0 0 0 0999 V2000\n 8.8345 -7.9568 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0\n 9.6659 -7.9568 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 8.8345 -7.1296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 8.0074 -7.9568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 1 3 2 0 0 0 0\n 1 4 2 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 4 1 2 3 4\nM SAP 1 1 1 0\nM SMT 1 SO2Cl\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nSO2H\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 3 2 0 0 1 0 0 0 0 0999 V2000\n -1.2500 0.8500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2500 2.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2500 -0.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0 0 0 0\n 1 3 1 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SMT 1 SO2H\nM SAL 1 3 1 2 3\nM SAP 1 1 1 0\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nSO3\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 4 3 0 0 0 0 0 0 0 0999 V2000\n 9.0313 -7.9568 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0\n 9.8626 -7.9568 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0\n 9.0313 -7.1296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 8.2042 -7.9568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 1 3 2 0 0 0 0\n 1 4 2 0 0 0 0\nG 1 0\nM CHG 1 2 -1\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 4 1 2 3 4\nM SAP 1 1 1 0\nM SMT 1 SO3\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nSO3H\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 4 3 0 0 1 0 0 0 0 0999 V2000\n -1.2500 0.8500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2500 2.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2500 -0.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2500 0.8500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0 0 0 0\n 1 3 2 0 0 0 0\n 1 4 1 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SMT 1 SO3H\nM SAL 1 4 1 2 3 4\nM SAP 1 1 1 0\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nSO4\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 5 4 0 0 0 0 0 0 0 0999 V2000\n 7.6894 -6.2813 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0\n 8.5166 -6.2813 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0\n 7.6894 -5.4541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8582 -6.2813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6894 -7.1085 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 1 3 2 0 0 0 0\n 1 4 2 0 0 0 0\n 1 5 1 0 0 0 0\nG 1 0\nM CHG 2 2 0 5 -1\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 5 1 2 3 4 5\nM SAP 1 1 2 0\nM SMT 1 SO4\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nSO4H\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 5 4 0 0 1 0 0 0 0 0999 V2000\n -2.7500 0.8500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2500 0.8500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2500 2.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2500 -0.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2500 0.8500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2 3 2 0 0 0 0\n 2 4 2 0 0 0 0\n 2 5 1 0 0 0 0\n 2 1 1 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SMT 1 SO4H\nM SAL 1 5 1 2 3 4 5\nM SAP 1 1 5 0\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nster\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n17 20 0 0 0 0 0 0 0 0999 V2000\n 14.0708 -13.7848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.0708 -12.9569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.7877 -12.5430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 15.5046 -12.9569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 15.5046 -13.7848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.7877 -14.1987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 16.2215 -14.1987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 16.9384 -13.7848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 16.9384 -12.9570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 16.2215 -12.5431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 16.2215 -11.7152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 16.9385 -11.3013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 17.6553 -11.7153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 17.6553 -12.5431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 18.4426 -12.7989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 18.9292 -12.1293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 18.4427 -11.4595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 0 0 0 0\n 2 3 1 0 0 0 0\n 4 3 1 0 0 0 0\n 5 4 1 0 0 0 0\n 6 5 1 0 0 0 0\n 1 6 1 0 0 0 0\n 5 7 1 0 0 0 0\n 7 8 1 0 0 0 0\n 8 9 1 0 0 0 0\n 9 10 1 0 0 0 0\n 10 4 1 0 0 0 0\n 11 10 1 0 0 0 0\n 12 11 1 0 0 0 0\n 13 12 1 0 0 0 0\n 14 13 1 0 0 0 0\n 9 14 1 0 0 0 0\n 15 14 1 0 0 0 0\n 16 15 1 0 0 0 0\n 17 16 1 0 0 0 0\n 13 17 1 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 17 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17\nM SAP 1 1 1 0\nM SMT 1 ster\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nTBDMS\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 7 6 0 0 1 0 0 0 0 0999 V2000\n 0.0000 0.0000 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 1 3 1 0 0 0 0\n 1 4 1 0 0 0 0\n 2 5 1 0 0 0 0\n 2 6 1 0 0 0 0\n 2 7 1 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SMT 1 TBDMS\nM SAL 1 7 1 2 3 4 5 6 7\nM SAP 1 1 1 0\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nTBDPS\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 17 18 0 0 1 0 0 0 0 0999 V2000\n 0.0000 0.0000 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2990 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2990 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2990 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2990 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0000 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2990 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2990 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2990 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2990 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0000 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 1 3 1 0 0 0 0\n 2 4 1 0 0 0 0\n 2 5 1 0 0 0 0\n 1 6 1 0 0 0 0\n 7 6 1 0 0 0 0\n 7 8 2 0 0 0 0\n 6 9 2 0 0 0 0\n 9 10 1 0 0 0 0\n 10 11 2 0 0 0 0\n 11 8 1 0 0 0 0\n 1 12 1 0 0 0 0\n 13 12 1 0 0 0 0\n 13 14 2 0 0 0 0\n 12 15 2 0 0 0 0\n 15 16 1 0 0 0 0\n 16 17 2 0 0 0 0\n 17 14 1 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SMT 1 TBDPS\nM SAL 1 17 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17\nM SAP 1 1 1 0\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\ntBu\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 4 3 0 0 0 0 0 0 0 0999 V2000\n 13.6875 -8.7451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.1875 -8.7451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.1875 -8.7451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.6875 -8.2451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 0 0 0 0\n 1 3 1 0 0 0 0\n 1 4 1 0 0 0 0\nG 1 0\ntBu\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 4 1 2 3 4\nM SAP 1 1 1 0\nM SMT 1 tBu\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nTf\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 7 6 0 0 0 0 0 0 0 0999 V2000\n 10.9688 -5.2936 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0\n 10.9688 -4.1127 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0\n 9.9456 -3.5220 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 10.9688 -2.9313 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 11.9919 -3.5220 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 12.1499 -5.2936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 9.7876 -5.2936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 0 0 0 0\n 2 3 1 0 0 0 0\n 2 4 1 0 0 0 0\n 2 5 1 0 0 0 0\n 1 6 2 0 0 0 0\n 1 7 2 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 7 1 2 3 4 5 6 7\nM SAP 1 1 1 0\nM SMT 1 Tf\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nTMS\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 4 3 0 0 1 0 0 0 0 0999 V2000\n 1.5000 0.0000 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 1 3 1 0 0 0 0\n 1 4 1 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SMT 1 TMS\nM SAL 1 4 1 2 3 4\nM SAP 1 1 1 0\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nTos\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 10 10 0 0 1 0 0 0 0 0999 V2000\n 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0000 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0000 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 1 3 2 0 0 0 0\n 1 4 2 0 0 0 0\n 2 5 2 0 0 0 0\n 5 6 1 0 0 0 0\n 6 7 2 0 0 0 0\n 7 8 1 0 0 0 0\n 8 9 2 0 0 0 0\n 9 2 1 0 0 0 0\n 7 10 1 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 10 1 2 3 4 5 6 7 8 9 10\nM SAP 1 1 1 0\nM SMT 1 Tos\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n\nTs\nKetcher 11161713142D 1 1.00000 0.00000 0\n\n 10 10 0 0 0 0 0 0 0 0999 V2000\n 9.2500 -9.7293 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2500 -8.9027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5318 -8.4935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5318 -7.6629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2483 -7.2495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.9619 -7.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.9619 -8.4898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2483 -6.4223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.0768 -9.7293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 8.4232 -9.7293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 0 0 0 0\n 3 2 2 0 0 0 0\n 4 3 1 0 0 0 0\n 5 4 2 0 0 0 0\n 6 5 1 0 0 0 0\n 7 6 2 0 0 0 0\n 2 7 1 0 0 0 0\n 5 8 1 0 0 0 0\n 1 9 2 0 0 0 0\n 1 10 2 0 0 0 0\nG 1 0\nM STY 1 1 SUP\nM SLB 1 1 1\nM SAL 1 10 1 2 3 4 5 6 7 8 9 10\nM SAP 1 1 1 0\nM SMT 1 Ts\nM END\n\n> <group>\nFunctional Groups\n\n> <atomid>\n0\n\n$$$$\n";
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