npm - @datagrok/bio - Versions diffs - 2.11.28 → 2.11.30 - Mend

@datagrok/bio 2.11.28 → 2.11.30

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.

Files changed (58) hide show

package/CHANGELOG.md +12 -1
package/dist/23.js +2 -0
package/dist/23.js.map +1 -0
package/dist/282.js +2 -0
package/dist/282.js.map +1 -0
package/dist/36.js +2 -0
package/dist/36.js.map +1 -0
package/dist/40.js +2 -0
package/dist/40.js.map +1 -0
package/dist/413.js +2 -0
package/dist/413.js.map +1 -0
package/dist/42.js +1 -1
package/dist/42.js.map +1 -1
package/dist/427.js +2 -0
package/dist/427.js.map +1 -0
package/dist/65.js +2 -0
package/dist/65.js.map +1 -0
package/dist/709.js +3 -0
package/dist/709.js.map +1 -0
package/dist/package-test.js +1 -1
package/dist/package-test.js.map +1 -1
package/dist/package.js +1 -1
package/dist/package.js.map +1 -1
package/files/tests/to-atomic-level-msa-fasta-input.csv +10 -0
package/files/tests/to-atomic-level-msa-fasta-output.csv +2178 -0
package/package.json +9 -9
package/src/package.ts +12 -10
package/src/tests/msa-tests.ts +2 -2
package/src/tests/pepsea-tests.ts +1 -1
package/src/tests/renderers-test.ts +16 -16
package/src/tests/splitters-test.ts +7 -12
package/src/tests/substructure-filters-tests.ts +277 -55
package/src/tests/to-atomic-level-tests.ts +32 -22
package/src/tests/utils/sequences-generators.ts +6 -3
package/src/tests/utils.ts +6 -6
package/src/utils/cell-renderer.ts +2 -0
package/src/utils/docker.ts +36 -0
package/src/viewers/vd-regions-viewer.ts +4 -0
package/src/viewers/web-logo-viewer.ts +4 -0
package/src/widgets/bio-substructure-filter-helm.ts +168 -0
package/src/widgets/bio-substructure-filter-types.ts +131 -0
package/src/widgets/bio-substructure-filter.ts +215 -175
package/src/widgets/composition-analysis-widget.ts +1 -1
package/dist/100.js +0 -2
package/dist/100.js.map +0 -1
package/dist/118.js +0 -2
package/dist/118.js.map +0 -1
package/dist/361.js +0 -2
package/dist/361.js.map +0 -1
package/dist/471.js +0 -2
package/dist/471.js.map +0 -1
package/dist/649.js +0 -2
package/dist/649.js.map +0 -1
package/dist/664.js +0 -2
package/dist/664.js.map +0 -1
package/dist/886.js +0 -3
package/dist/886.js.map +0 -1
/package/dist/{886.js.LICENSE.txt → 709.js.LICENSE.txt} +0 -0

package/files/tests/to-atomic-level-msa-fasta-output.csv ADDED Viewed

@@ -0,0 +1,2178 @@
+molfile(sequence)
+"
+Datagrok macromolecule handler
+  0  0  0  0  0  0            999 V3000
+M  V30 BEGIN CTAB
+M  V30 COUNTS 135 136 0 0 0
+M  V30 BEGIN ATOM
+M  V30 1 C 2.1435 -2.8875  0.000000 0
+M  V30 2 S 1.429 -2.475  0.000000 0
+M  V30 3 C 1.429 -1.65  0.000000 0
+M  V30 4 C 0.7145 -1.2375  0.000000 0
+M  V30 5 C 0.7145 -0.4125  0.000000 0
+M  V30 6 N 0 0  0.000000 0
+M  V30 7 C 1.429 0  0.000000 0
+M  V30 8 O 2.1435 -0.4125  0.000000 0
+M  V30 9 C 2.1434 2.0625  0.000000 0
+M  V30 10 C 2.1434 1.2375  0.000000 0
+M  V30 11 N 1.429 0.825  0.000000 0
+M  V30 12 C 2.8579 0.825  0.000000 0
+M  V30 13 O 3.5724 1.2376  0.000000 0
+M  V30 14 N 5.0014 -2.8875  0.000000 0
+M  V30 15 C 4.2869 -2.475  0.000000 0
+M  V30 16 O 3.5724 -2.8875  0.000000 0
+M  V30 17 C 4.2869 -1.65  0.000000 0
+M  V30 18 C 3.5724 -1.2375  0.000000 0
+M  V30 19 C 3.5724 -0.4125  0.000000 0
+M  V30 20 N 2.8579 0  0.000000 0
+M  V30 21 C 4.2869 0  0.000000 0
+M  V30 22 O 5.0014 -0.4125  0.000000 0
+M  V30 23 C 5.7159 2.4749  0.000000 0
+M  V30 24 C 5.0014 2.0624  0.000000 0
+M  V30 25 O 4.287 2.475  0.000000 0
+M  V30 26 C 5.0014 1.2375  0.000000 0
+M  V30 27 N 4.2869 0.825  0.000000 0
+M  V30 28 C 5.7159 0.8249  0.000000 0
+M  V30 29 O 6.4303 1.2374  0.000000 0
+M  V30 30 C 7.1449 -1.65  0.000000 0
+M  V30 31 C 6.4304 -1.2375  0.000000 0
+M  V30 32 O 5.716 -1.6501  0.000000 0
+M  V30 33 C 6.4304 -0.4126  0.000000 0
+M  V30 34 N 5.7159 -0.0001  0.000000 0
+M  V30 35 C 7.1449 0  0.000000 0
+M  V30 36 O 7.8593 -0.4125  0.000000 0
+M  V30 37 O 10.7173 3.7124  0.000000 0
+M  V30 38 C 10.0029 3.2999  0.000000 0
+M  V30 39 C 10.0028 2.4749  0.000000 0
+M  V30 40 C 9.2883 2.0625  0.000000 0
+M  V30 41 C 8.5739 2.4749  0.000000 0
+M  V30 42 C 7.8594 2.0624  0.000000 0
+M  V30 43 C 7.8594 1.2375  0.000000 0
+M  V30 44 N 7.1449 0.825  0.000000 0
+M  V30 45 C 8.5739 0.8249  0.000000 0
+M  V30 46 O 9.2883 1.2374  0.000000 0
+M  V30 47 C 8.5739 3.2999  0.000000 0
+M  V30 48 C 9.2884 3.7124  0.000000 0
+M  V30 49 N 8.5739 -0.0001  0.000000 0
+M  V30 50 C 9.2883 -0.4126  0.000000 0
+M  V30 51 C 9.2883 -1.2377  0.000000 0
+M  V30 52 C 10.0028 -1.6501  0.000000 0
+M  V30 53 C 10.0028 -2.4752  0.000000 0
+M  V30 54 C 10.7173 -2.8877  0.000000 0
+M  V30 55 N 10.7172 -3.7127  0.000000 0
+M  V30 56 C 10.0028 -0.0002  0.000000 0
+M  V30 57 O 10.7173 -0.4127  0.000000 0
+M  V30 58 N 11.4316 3.3  0.000000 0
+M  V30 59 C 11.4317 2.475  0.000000 0
+M  V30 60 O 12.1462 2.0625  0.000000 0
+M  V30 61 C 10.7172 2.0625  0.000000 0
+M  V30 62 C 10.7173 1.2374  0.000000 0
+M  V30 63 N 10.0028 0.8249  0.000000 0
+M  V30 64 C 11.4317 0.825  0.000000 0
+M  V30 65 O 12.1462 1.2376  0.000000 0
+M  V30 66 O 15.0042 -2.8874  0.000000 0
+M  V30 67 C 14.2898 -2.4749  0.000000 0
+M  V30 68 C 14.2897 -1.6499  0.000000 0
+M  V30 69 C 13.5752 -1.2375  0.000000 0
+M  V30 70 C 12.8608 -1.6499  0.000000 0
+M  V30 71 C 12.1463 -1.2374  0.000000 0
+M  V30 72 C 12.1463 -0.4125  0.000000 0
+M  V30 73 N 11.4318 0  0.000000 0
+M  V30 74 C 12.8608 0.0001  0.000000 0
+M  V30 75 O 13.5752 -0.4124  0.000000 0
+M  V30 76 C 12.8608 -2.4749  0.000000 0
+M  V30 77 C 13.5753 -2.8874  0.000000 0
+M  V30 78 N 15.7186 4.9502  0.000000 0
+M  V30 79 C 15.0041 4.5377  0.000000 0
+M  V30 80 N 14.2897 4.9501  0.000000 0
+M  V30 81 N 15.0042 3.7127  0.000000 0
+M  V30 82 C 14.2897 3.3002  0.000000 0
+M  V30 83 C 14.2897 2.4751  0.000000 0
+M  V30 84 C 13.5752 2.0627  0.000000 0
+M  V30 85 C 13.5752 1.2376  0.000000 0
+M  V30 86 N 12.8608 0.8251  0.000000 0
+M  V30 87 C 14.2897 0.8252  0.000000 0
+M  V30 88 O 15.0042 1.2377  0.000000 0
+M  V30 89 N 17.1475 -4.125  0.000000 0
+M  V30 90 C 16.433 -3.7125  0.000000 0
+M  V30 91 N 15.7186 -4.1249  0.000000 0
+M  V30 92 N 16.4331 -2.8875  0.000000 0
+M  V30 93 C 15.7186 -2.475  0.000000 0
+M  V30 94 C 15.7186 -1.6499  0.000000 0
+M  V30 95 C 15.0041 -1.2375  0.000000 0
+M  V30 96 C 15.0041 -0.4124  0.000000 0
+M  V30 97 N 14.2897 0.0001  0.000000 0
+M  V30 98 C 15.7186 0  0.000000 0
+M  V30 99 O 16.4331 -0.4125  0.000000 0
+M  V30 100 N 17.1474 3.3002  0.000000 0
+M  V30 101 C 17.1475 2.4752  0.000000 0
+M  V30 102 O 17.862 2.0627  0.000000 0
+M  V30 103 C 16.433 2.0627  0.000000 0
+M  V30 104 C 16.4331 1.2376  0.000000 0
+M  V30 105 N 15.7186 0.8251  0.000000 0
+M  V30 106 C 17.1475 0.8252  0.000000 0
+M  V30 107 O 17.862 1.2378  0.000000 0
+M  V30 108 C 18.5764 -2.4749  0.000000 0
+M  V30 109 C 18.5765 -1.6499  0.000000 0
+M  V30 110 C 19.291 -1.2374  0.000000 0
+M  V30 111 C 17.862 -1.2374  0.000000 0
+M  V30 112 C 17.8621 -0.4123  0.000000 0
+M  V30 113 N 17.1476 0.0002  0.000000 0
+M  V30 114 C 18.5765 0.0001  0.000000 0
+M  V30 115 O 19.291 -0.4125  0.000000 0
+M  V30 116 C 20.0054 3.3002  0.000000 0
+M  V30 117 C 20.0055 2.4752  0.000000 0
+M  V30 118 C 20.72 2.0627  0.000000 0
+M  V30 119 C 19.291 2.0627  0.000000 0
+M  V30 120 C 19.2911 1.2376  0.000000 0
+M  V30 121 N 18.5766 0.8251  0.000000 0
+M  V30 122 C 20.0055 0.8252  0.000000 0
+M  V30 123 O 20.72 1.2378  0.000000 0
+M  V30 124 N 22.8634 -4.1249  0.000000 0
+M  V30 125 C 22.1489 -3.7124  0.000000 0
+M  V30 126 N 21.4345 -4.1248  0.000000 0
+M  V30 127 N 22.149 -2.8874  0.000000 0
+M  V30 128 C 21.4345 -2.4749  0.000000 0
+M  V30 129 C 21.4345 -1.6498  0.000000 0
+M  V30 130 C 20.72 -1.2374  0.000000 0
+M  V30 131 C 20.72 -0.4123  0.000000 0
+M  V30 132 N 20.0056 0.0002  0.000000 0
+M  V30 133 C 21.4345 0.0001  0.000000 0
+M  V30 134 O 22.149 -0.4124  0.000000 0
+M  V30 135 O 21.4345 0.8252 0.000000 0
+M  V30 END ATOM
+M  V30 BEGIN BOND
+M  V30 1 1 1 2
+M  V30 2 1 2 3
+M  V30 3 1 3 4
+M  V30 4 1 5 4 CFG=3
+M  V30 5 1 5 6
+M  V30 6 1 5 7
+M  V30 7 2 7 8
+M  V30 8 1 7 11
+M  V30 9 1 10 9 CFG=1
+M  V30 10 1 10 11
+M  V30 11 1 10 12
+M  V30 12 2 12 13
+M  V30 13 1 12 20
+M  V30 14 1 14 15
+M  V30 15 2 15 16
+M  V30 16 1 15 17
+M  V30 17 1 17 18
+M  V30 18 1 19 18 CFG=3
+M  V30 19 1 19 20
+M  V30 20 1 19 21
+M  V30 21 2 21 22
+M  V30 22 1 21 27
+M  V30 23 1 24 23 CFG=3
+M  V30 24 1 24 25
+M  V30 25 1 24 26
+M  V30 26 1 26 27 CFG=1
+M  V30 27 1 26 28
+M  V30 28 2 28 29
+M  V30 29 1 28 34
+M  V30 30 1 31 30 CFG=1
+M  V30 31 1 31 32
+M  V30 32 1 31 33
+M  V30 33 1 33 34 CFG=3
+M  V30 34 1 33 35
+M  V30 35 2 35 36
+M  V30 36 1 35 44
+M  V30 37 1 37 38
+M  V30 38 2 38 39
+M  V30 39 1 39 40
+M  V30 40 2 40 41
+M  V30 41 1 41 42
+M  V30 42 1 43 42 CFG=1
+M  V30 43 1 43 44
+M  V30 44 1 43 45
+M  V30 45 2 45 46
+M  V30 46 1 41 47
+M  V30 47 2 47 48
+M  V30 48 1 38 48
+M  V30 49 1 45 49
+M  V30 50 1 50 49
+M  V30 51 1 50 51 CFG=3
+M  V30 52 1 51 52
+M  V30 53 1 52 53
+M  V30 54 1 53 54
+M  V30 55 1 54 55
+M  V30 56 1 50 56
+M  V30 57 2 56 57
+M  V30 58 1 56 63
+M  V30 59 1 58 59
+M  V30 60 2 59 60
+M  V30 61 1 59 61
+M  V30 62 1 62 61 CFG=1
+M  V30 63 1 62 63
+M  V30 64 1 62 64
+M  V30 65 2 64 65
+M  V30 66 1 64 73
+M  V30 67 1 66 67
+M  V30 68 2 67 68
+M  V30 69 1 68 69
+M  V30 70 2 69 70
+M  V30 71 1 70 71
+M  V30 72 1 72 71 CFG=3
+M  V30 73 1 72 73
+M  V30 74 1 72 74
+M  V30 75 2 74 75
+M  V30 76 1 70 76
+M  V30 77 2 76 77
+M  V30 78 1 67 77
+M  V30 79 1 74 86
+M  V30 80 1 78 79
+M  V30 81 2 79 80
+M  V30 82 1 79 81
+M  V30 83 1 81 82
+M  V30 84 1 82 83
+M  V30 85 1 83 84
+M  V30 86 1 85 84 CFG=1
+M  V30 87 1 85 86
+M  V30 88 1 85 87
+M  V30 89 2 87 88
+M  V30 90 1 87 97
+M  V30 91 1 89 90
+M  V30 92 2 90 91
+M  V30 93 1 90 92
+M  V30 94 1 92 93
+M  V30 95 1 93 94
+M  V30 96 1 94 95
+M  V30 97 1 96 95 CFG=3
+M  V30 98 1 96 97
+M  V30 99 1 96 98
+M  V30 100 2 98 99
+M  V30 101 1 98 105
+M  V30 102 1 100 101
+M  V30 103 2 101 102
+M  V30 104 1 101 103
+M  V30 105 1 104 103 CFG=1
+M  V30 106 1 104 105
+M  V30 107 1 104 106
+M  V30 108 2 106 107
+M  V30 109 1 106 113
+M  V30 110 1 108 109
+M  V30 111 1 109 110
+M  V30 112 1 109 111
+M  V30 113 1 112 111 CFG=3
+M  V30 114 1 112 113
+M  V30 115 1 112 114
+M  V30 116 2 114 115
+M  V30 117 1 114 121
+M  V30 118 1 116 117
+M  V30 119 1 117 118
+M  V30 120 1 117 119
+M  V30 121 1 120 119 CFG=1
+M  V30 122 1 120 121
+M  V30 123 1 120 122
+M  V30 124 2 122 123
+M  V30 125 1 122 132
+M  V30 126 1 124 125
+M  V30 127 2 125 126
+M  V30 128 1 125 127
+M  V30 129 1 127 128
+M  V30 130 1 128 129
+M  V30 131 1 129 130
+M  V30 132 1 131 130 CFG=3
+M  V30 133 1 131 132
+M  V30 134 1 131 133
+M  V30 135 2 133 134
+M  V30 136 1 133 135
+M  V30 END BOND
+M  V30 END CTAB
+M  END"
+"
+Datagrok macromolecule handler
+  0  0  0  0  0  0            999 V3000
+M  V30 BEGIN CTAB
+M  V30 COUNTS 120 121 0 0 0
+M  V30 BEGIN ATOM
+M  V30 1 C 2.1435 -2.8875  0.000000 0
+M  V30 2 S 1.429 -2.475  0.000000 0
+M  V30 3 C 1.429 -1.65  0.000000 0
+M  V30 4 C 0.7145 -1.2375  0.000000 0
+M  V30 5 C 0.7145 -0.4125  0.000000 0
+M  V30 6 N 0 0  0.000000 0
+M  V30 7 C 1.429 0  0.000000 0
+M  V30 8 O 2.1435 -0.4125  0.000000 0
+M  V30 9 C 2.1434 2.0625  0.000000 0
+M  V30 10 C 2.1434 1.2375  0.000000 0
+M  V30 11 N 1.429 0.825  0.000000 0
+M  V30 12 C 2.8579 0.825  0.000000 0
+M  V30 13 O 3.5724 1.2376  0.000000 0
+M  V30 14 N 4.2867 -2.4751  0.000000 0
+M  V30 15 C 4.2868 -1.6501  0.000000 0
+M  V30 16 O 5.0013 -1.2376  0.000000 0
+M  V30 17 C 3.5723 -1.2376  0.000000 0
+M  V30 18 C 3.5724 -0.4125  0.000000 0
+M  V30 19 N 2.8579 0  0.000000 0
+M  V30 20 C 4.2868 -0.0001  0.000000 0
+M  V30 21 O 5.0013 -0.4127  0.000000 0
+M  V30 22 C 5.7159 2.4748  0.000000 0
+M  V30 23 C 5.0014 2.0623  0.000000 0
+M  V30 24 O 4.287 2.4749  0.000000 0
+M  V30 25 C 5.0014 1.2374  0.000000 0
+M  V30 26 N 4.2869 0.8249  0.000000 0
+M  V30 27 C 5.7159 0.8248  0.000000 0
+M  V30 28 O 6.4303 1.2373  0.000000 0
+M  V30 29 C 7.1449 -1.6501  0.000000 0
+M  V30 30 C 6.4304 -1.2376  0.000000 0
+M  V30 31 O 5.716 -1.6502  0.000000 0
+M  V30 32 C 6.4304 -0.4127  0.000000 0
+M  V30 33 N 5.7159 -0.0002  0.000000 0
+M  V30 34 C 7.1449 -0.0001  0.000000 0
+M  V30 35 O 7.8593 -0.4126  0.000000 0
+M  V30 36 O 10.7173 3.7123  0.000000 0
+M  V30 37 C 10.0029 3.2998  0.000000 0
+M  V30 38 C 10.0028 2.4748  0.000000 0
+M  V30 39 C 9.2883 2.0624  0.000000 0
+M  V30 40 C 8.5739 2.4748  0.000000 0
+M  V30 41 C 7.8594 2.0623  0.000000 0
+M  V30 42 C 7.8594 1.2374  0.000000 0
+M  V30 43 N 7.1449 0.8249  0.000000 0
+M  V30 44 C 8.5739 0.8248  0.000000 0
+M  V30 45 O 9.2883 1.2373  0.000000 0
+M  V30 46 C 8.5739 3.2998  0.000000 0
+M  V30 47 C 9.2884 3.7123  0.000000 0
+M  V30 48 N 8.5739 -0.0002  0.000000 0
+M  V30 49 C 9.2883 -0.4127  0.000000 0
+M  V30 50 C 9.2883 -1.2378  0.000000 0
+M  V30 51 C 10.0028 -1.6502  0.000000 0
+M  V30 52 C 10.0028 -2.4753  0.000000 0
+M  V30 53 C 10.7173 -2.8878  0.000000 0
+M  V30 54 N 10.7172 -3.7128  0.000000 0
+M  V30 55 C 10.0028 -0.0003  0.000000 0
+M  V30 56 O 10.7173 -0.4128  0.000000 0
+M  V30 57 N 11.4316 3.2999  0.000000 0
+M  V30 58 C 11.4317 2.4749  0.000000 0
+M  V30 59 O 12.1462 2.0624  0.000000 0
+M  V30 60 C 10.7172 2.0624  0.000000 0
+M  V30 61 C 10.7173 1.2373  0.000000 0
+M  V30 62 N 10.0028 0.8248  0.000000 0
+M  V30 63 C 11.4317 0.8249  0.000000 0
+M  V30 64 O 12.1462 1.2375  0.000000 0
+M  V30 65 O 15.0042 -2.8875  0.000000 0
+M  V30 66 C 14.2898 -2.475  0.000000 0
+M  V30 67 C 14.2897 -1.65  0.000000 0
+M  V30 68 C 13.5752 -1.2376  0.000000 0
+M  V30 69 C 12.8608 -1.65  0.000000 0
+M  V30 70 C 12.1463 -1.2375  0.000000 0
+M  V30 71 C 12.1463 -0.4126  0.000000 0
+M  V30 72 N 11.4318 -0.0001  0.000000 0
+M  V30 73 C 12.8608 0  0.000000 0
+M  V30 74 O 13.5752 -0.4125  0.000000 0
+M  V30 75 C 12.8608 -2.475  0.000000 0
+M  V30 76 C 13.5753 -2.8875  0.000000 0
+M  V30 77 N 15.7186 4.9501  0.000000 0
+M  V30 78 C 15.0041 4.5376  0.000000 0
+M  V30 79 N 14.2897 4.95  0.000000 0
+M  V30 80 N 15.0042 3.7126  0.000000 0
+M  V30 81 C 14.2897 3.3001  0.000000 0
+M  V30 82 C 14.2897 2.475  0.000000 0
+M  V30 83 C 13.5752 2.0626  0.000000 0
+M  V30 84 C 13.5752 1.2375  0.000000 0
+M  V30 85 N 12.8608 0.825  0.000000 0
+M  V30 86 C 14.2897 0.8251  0.000000 0
+M  V30 87 O 15.0042 1.2376  0.000000 0
+M  V30 88 N 15.7185 -2.4751  0.000000 0
+M  V30 89 C 15.7186 -1.6501  0.000000 0
+M  V30 90 O 16.4331 -1.2376  0.000000 0
+M  V30 91 C 15.0041 -1.2376  0.000000 0
+M  V30 92 C 15.0042 -0.4125  0.000000 0
+M  V30 93 N 14.2897 0  0.000000 0
+M  V30 94 C 15.7186 -0.0001  0.000000 0
+M  V30 95 O 16.4331 -0.4127  0.000000 0
+M  V30 96 N 17.1475 3.3  0.000000 0
+M  V30 97 C 17.1476 2.475  0.000000 0
+M  V30 98 O 17.8621 2.0625  0.000000 0
+M  V30 99 C 16.4331 2.0625  0.000000 0
+M  V30 100 C 16.4332 1.2374  0.000000 0
+M  V30 101 N 15.7187 0.8249  0.000000 0
+M  V30 102 C 17.1476 0.825  0.000000 0
+M  V30 103 O 17.8621 1.2376  0.000000 0
+M  V30 104 C 18.5765 -2.4751  0.000000 0
+M  V30 105 C 18.5766 -1.6501  0.000000 0
+M  V30 106 C 19.2911 -1.2376  0.000000 0
+M  V30 107 C 17.8621 -1.2376  0.000000 0
+M  V30 108 C 17.8622 -0.4125  0.000000 0
+M  V30 109 N 17.1477 0  0.000000 0
+M  V30 110 C 18.5766 -0.0001  0.000000 0
+M  V30 111 O 19.2911 -0.4127  0.000000 0
+M  V30 112 C 20.0055 3.3  0.000000 0
+M  V30 113 C 20.0056 2.475  0.000000 0
+M  V30 114 C 20.7201 2.0625  0.000000 0
+M  V30 115 C 19.2911 2.0625  0.000000 0
+M  V30 116 C 19.2912 1.2374  0.000000 0
+M  V30 117 N 18.5767 0.8249  0.000000 0
+M  V30 118 C 20.0056 0.825  0.000000 0
+M  V30 119 O 20.7201 1.2376  0.000000 0
+M  V30 120 O 20.0057 0 0.000000 0
+M  V30 END ATOM
+M  V30 BEGIN BOND
+M  V30 1 1 1 2
+M  V30 2 1 2 3
+M  V30 3 1 3 4
+M  V30 4 1 5 4 CFG=3
+M  V30 5 1 5 6
+M  V30 6 1 5 7
+M  V30 7 2 7 8
+M  V30 8 1 7 11
+M  V30 9 1 10 9 CFG=1
+M  V30 10 1 10 11
+M  V30 11 1 10 12
+M  V30 12 2 12 13
+M  V30 13 1 12 19
+M  V30 14 1 14 15
+M  V30 15 2 15 16
+M  V30 16 1 15 17
+M  V30 17 1 18 17 CFG=3
+M  V30 18 1 18 19
+M  V30 19 1 18 20
+M  V30 20 2 20 21
+M  V30 21 1 20 26
+M  V30 22 1 23 22 CFG=3
+M  V30 23 1 23 24
+M  V30 24 1 23 25
+M  V30 25 1 25 26 CFG=1
+M  V30 26 1 25 27
+M  V30 27 2 27 28
+M  V30 28 1 27 33
+M  V30 29 1 30 29 CFG=1
+M  V30 30 1 30 31
+M  V30 31 1 30 32
+M  V30 32 1 32 33 CFG=3
+M  V30 33 1 32 34
+M  V30 34 2 34 35
+M  V30 35 1 34 43
+M  V30 36 1 36 37
+M  V30 37 2 37 38
+M  V30 38 1 38 39
+M  V30 39 2 39 40
+M  V30 40 1 40 41
+M  V30 41 1 42 41 CFG=1
+M  V30 42 1 42 43
+M  V30 43 1 42 44
+M  V30 44 2 44 45
+M  V30 45 1 40 46
+M  V30 46 2 46 47
+M  V30 47 1 37 47
+M  V30 48 1 44 48
+M  V30 49 1 49 48
+M  V30 50 1 49 50 CFG=3
+M  V30 51 1 50 51
+M  V30 52 1 51 52
+M  V30 53 1 52 53
+M  V30 54 1 53 54
+M  V30 55 1 49 55
+M  V30 56 2 55 56
+M  V30 57 1 55 62
+M  V30 58 1 57 58
+M  V30 59 2 58 59
+M  V30 60 1 58 60
+M  V30 61 1 61 60 CFG=1
+M  V30 62 1 61 62
+M  V30 63 1 61 63
+M  V30 64 2 63 64
+M  V30 65 1 63 72
+M  V30 66 1 65 66
+M  V30 67 2 66 67
+M  V30 68 1 67 68
+M  V30 69 2 68 69
+M  V30 70 1 69 70
+M  V30 71 1 71 70 CFG=3
+M  V30 72 1 71 72
+M  V30 73 1 71 73
+M  V30 74 2 73 74
+M  V30 75 1 69 75
+M  V30 76 2 75 76
+M  V30 77 1 66 76
+M  V30 78 1 73 85
+M  V30 79 1 77 78
+M  V30 80 2 78 79
+M  V30 81 1 78 80
+M  V30 82 1 80 81
+M  V30 83 1 81 82
+M  V30 84 1 82 83
+M  V30 85 1 84 83 CFG=1
+M  V30 86 1 84 85
+M  V30 87 1 84 86
+M  V30 88 2 86 87
+M  V30 89 1 86 93
+M  V30 90 1 88 89
+M  V30 91 2 89 90
+M  V30 92 1 89 91
+M  V30 93 1 92 91 CFG=3
+M  V30 94 1 92 93
+M  V30 95 1 92 94
+M  V30 96 2 94 95
+M  V30 97 1 94 101
+M  V30 98 1 96 97
+M  V30 99 2 97 98
+M  V30 100 1 97 99
+M  V30 101 1 100 99 CFG=1
+M  V30 102 1 100 101
+M  V30 103 1 100 102
+M  V30 104 2 102 103
+M  V30 105 1 102 109
+M  V30 106 1 104 105
+M  V30 107 1 105 106
+M  V30 108 1 105 107
+M  V30 109 1 108 107 CFG=3
+M  V30 110 1 108 109
+M  V30 111 1 108 110
+M  V30 112 2 110 111
+M  V30 113 1 110 117
+M  V30 114 1 112 113
+M  V30 115 1 113 114
+M  V30 116 1 113 115
+M  V30 117 1 116 115 CFG=1
+M  V30 118 1 116 117
+M  V30 119 1 116 118
+M  V30 120 2 118 119
+M  V30 121 1 118 120
+M  V30 END BOND
+M  V30 END CTAB
+M  END"
+"
+Datagrok macromolecule handler
+  0  0  0  0  0  0            999 V3000
+M  V30 BEGIN CTAB
+M  V30 COUNTS 124 125 0 0 0
+M  V30 BEGIN ATOM
+M  V30 1 C 0.7144 -1.2375  0.000000 0
+M  V30 2 C 0.7144 -0.4125  0.000000 0
+M  V30 3 N 0 0  0.000000 0
+M  V30 4 C 1.4289 0  0.000000 0
+M  V30 5 O 2.1434 -0.4126  0.000000 0
+M  V30 6 N 2.8577 3.3001  0.000000 0
+M  V30 7 C 2.8578 2.4751  0.000000 0
+M  V30 8 O 3.5723 2.0626  0.000000 0
+M  V30 9 C 2.1433 2.0626  0.000000 0
+M  V30 10 C 2.1434 1.2375  0.000000 0
+M  V30 11 N 1.4289 0.825  0.000000 0
+M  V30 12 C 2.8578 0.8251  0.000000 0
+M  V30 13 O 3.5723 1.2377  0.000000 0
+M  V30 14 C 4.2869 -1.6498  0.000000 0
+M  V30 15 C 3.5724 -1.2373  0.000000 0
+M  V30 16 O 2.858 -1.6499  0.000000 0
+M  V30 17 C 3.5724 -0.4124  0.000000 0
+M  V30 18 N 2.8579 0.0001  0.000000 0
+M  V30 19 C 4.2869 0.0002  0.000000 0
+M  V30 20 O 5.0013 -0.4123  0.000000 0
+M  V30 21 C 5.7159 2.4751  0.000000 0
+M  V30 22 C 5.0014 2.0626  0.000000 0
+M  V30 23 O 4.287 2.4752  0.000000 0
+M  V30 24 C 5.0014 1.2377  0.000000 0
+M  V30 25 N 4.2869 0.8252  0.000000 0
+M  V30 26 C 5.7159 0.8251  0.000000 0
+M  V30 27 O 6.4303 1.2376  0.000000 0
+M  V30 28 O 9.2883 -2.8873  0.000000 0
+M  V30 29 C 8.5739 -2.4748  0.000000 0
+M  V30 30 C 8.5738 -1.6498  0.000000 0
+M  V30 31 C 7.8593 -1.2374  0.000000 0
+M  V30 32 C 7.1449 -1.6498  0.000000 0
+M  V30 33 C 6.4304 -1.2373  0.000000 0
+M  V30 34 C 6.4304 -0.4124  0.000000 0
+M  V30 35 N 5.7159 0.0001  0.000000 0
+M  V30 36 C 7.1449 0.0002  0.000000 0
+M  V30 37 O 7.8593 -0.4123  0.000000 0
+M  V30 38 C 7.1449 -2.4748  0.000000 0
+M  V30 39 C 7.8594 -2.8873  0.000000 0
+M  V30 40 N 7.1449 0.8252  0.000000 0
+M  V30 41 C 7.8593 1.2377  0.000000 0
+M  V30 42 C 7.8593 2.0628  0.000000 0
+M  V30 43 C 8.5738 2.4752  0.000000 0
+M  V30 44 C 8.5738 3.3003  0.000000 0
+M  V30 45 C 9.2883 3.7128  0.000000 0
+M  V30 46 N 9.2882 4.5378  0.000000 0
+M  V30 47 C 8.5738 0.8253  0.000000 0
+M  V30 48 O 9.2883 1.2378  0.000000 0
+M  V30 49 N 8.5738 0.0002  0.000000 0
+M  V30 50 C 9.2883 -0.4123  0.000000 0
+M  V30 51 C 9.2882 -1.2374  0.000000 0
+M  V30 52 S 10.0027 -1.6499  0.000000 0
+M  V30 53 C 10.0027 0.0001  0.000000 0
+M  V30 54 O 10.7172 -0.4125  0.000000 0
+M  V30 55 O 13.5752 3.7125  0.000000 0
+M  V30 56 C 12.8608 3.3  0.000000 0
+M  V30 57 C 12.8607 2.475  0.000000 0
+M  V30 58 C 12.1462 2.0626  0.000000 0
+M  V30 59 C 11.4318 2.475  0.000000 0
+M  V30 60 C 10.7173 2.0625  0.000000 0
+M  V30 61 C 10.7173 1.2376  0.000000 0
+M  V30 62 N 10.0028 0.8251  0.000000 0
+M  V30 63 C 11.4318 0.825  0.000000 0
+M  V30 64 O 12.1462 1.2375  0.000000 0
+M  V30 65 C 11.4318 3.3  0.000000 0
+M  V30 66 C 12.1463 3.7125  0.000000 0
+M  V30 67 N 14.2896 -4.1251  0.000000 0
+M  V30 68 C 13.5751 -3.7126  0.000000 0
+M  V30 69 N 12.8607 -4.125  0.000000 0
+M  V30 70 N 13.5752 -2.8876  0.000000 0
+M  V30 71 C 12.8607 -2.4751  0.000000 0
+M  V30 72 C 12.8607 -1.65  0.000000 0
+M  V30 73 C 12.1462 -1.2376  0.000000 0
+M  V30 74 C 12.1462 -0.4125  0.000000 0
+M  V30 75 N 11.4318 0  0.000000 0
+M  V30 76 C 12.8607 -0.0001  0.000000 0
+M  V30 77 O 13.5752 -0.4126  0.000000 0
+M  V30 78 N 15.7185 4.9501  0.000000 0
+M  V30 79 C 15.004 4.5376  0.000000 0
+M  V30 80 N 14.2896 4.95  0.000000 0
+M  V30 81 N 15.0041 3.7126  0.000000 0
+M  V30 82 C 14.2896 3.3001  0.000000 0
+M  V30 83 C 14.2896 2.475  0.000000 0
+M  V30 84 C 13.5751 2.0626  0.000000 0
+M  V30 85 C 13.5751 1.2375  0.000000 0
+M  V30 86 N 12.8607 0.825  0.000000 0
+M  V30 87 C 14.2896 0.8251  0.000000 0
+M  V30 88 O 15.0041 1.2376  0.000000 0
+M  V30 89 N 15.7184 -2.4751  0.000000 0
+M  V30 90 C 15.7185 -1.6501  0.000000 0
+M  V30 91 O 16.433 -1.2376  0.000000 0
+M  V30 92 C 15.004 -1.2376  0.000000 0
+M  V30 93 C 15.0041 -0.4125  0.000000 0
+M  V30 94 N 14.2896 0  0.000000 0
+M  V30 95 C 15.7185 -0.0001  0.000000 0
+M  V30 96 O 16.433 -0.4127  0.000000 0
+M  V30 97 C 17.1474 3.3  0.000000 0
+M  V30 98 C 17.1475 2.475  0.000000 0
+M  V30 99 C 17.862 2.0625  0.000000 0
+M  V30 100 C 16.433 2.0625  0.000000 0
+M  V30 101 C 16.4331 1.2374  0.000000 0
+M  V30 102 N 15.7186 0.8249  0.000000 0
+M  V30 103 C 17.1475 0.825  0.000000 0
+M  V30 104 O 17.862 1.2376  0.000000 0
+M  V30 105 C 18.5764 -2.4751  0.000000 0
+M  V30 106 C 18.5765 -1.6501  0.000000 0
+M  V30 107 C 19.291 -1.2376  0.000000 0
+M  V30 108 C 17.862 -1.2376  0.000000 0
+M  V30 109 C 17.8621 -0.4125  0.000000 0
+M  V30 110 N 17.1476 0  0.000000 0
+M  V30 111 C 18.5765 -0.0001  0.000000 0
+M  V30 112 O 19.291 -0.4127  0.000000 0
+M  V30 113 N 21.4344 4.95  0.000000 0
+M  V30 114 C 20.7199 4.5375  0.000000 0
+M  V30 115 N 20.0055 4.9499  0.000000 0
+M  V30 116 N 20.72 3.7125  0.000000 0
+M  V30 117 C 20.0055 3.3  0.000000 0
+M  V30 118 C 20.0055 2.4749  0.000000 0
+M  V30 119 C 19.291 2.0625  0.000000 0
+M  V30 120 C 19.291 1.2374  0.000000 0
+M  V30 121 N 18.5766 0.8249  0.000000 0
+M  V30 122 C 20.0055 0.825  0.000000 0
+M  V30 123 O 20.72 1.2375  0.000000 0
+M  V30 124 O 20.0055 0.0001 0.000000 0
+M  V30 END ATOM
+M  V30 BEGIN BOND
+M  V30 1 1 2 1 CFG=3
+M  V30 2 1 2 3
+M  V30 3 1 2 4
+M  V30 4 2 4 5
+M  V30 5 1 4 11
+M  V30 6 1 6 7
+M  V30 7 2 7 8
+M  V30 8 1 7 9
+M  V30 9 1 10 9 CFG=1
+M  V30 10 1 10 11
+M  V30 11 1 10 12
+M  V30 12 2 12 13
+M  V30 13 1 12 18
+M  V30 14 1 15 14 CFG=1
+M  V30 15 1 15 16
+M  V30 16 1 15 17
+M  V30 17 1 17 18 CFG=3
+M  V30 18 1 17 19
+M  V30 19 2 19 20
+M  V30 20 1 19 25
+M  V30 21 1 22 21 CFG=3
+M  V30 22 1 22 23
+M  V30 23 1 22 24
+M  V30 24 1 24 25 CFG=1
+M  V30 25 1 24 26
+M  V30 26 2 26 27
+M  V30 27 1 26 35
+M  V30 28 1 28 29
+M  V30 29 2 29 30
+M  V30 30 1 30 31
+M  V30 31 2 31 32
+M  V30 32 1 32 33
+M  V30 33 1 34 33 CFG=3
+M  V30 34 1 34 35
+M  V30 35 1 34 36
+M  V30 36 2 36 37
+M  V30 37 1 32 38
+M  V30 38 2 38 39
+M  V30 39 1 29 39
+M  V30 40 1 36 40
+M  V30 41 1 41 40
+M  V30 42 1 41 42 CFG=1
+M  V30 43 1 42 43
+M  V30 44 1 43 44
+M  V30 45 1 44 45
+M  V30 46 1 45 46
+M  V30 47 1 41 47
+M  V30 48 2 47 48
+M  V30 49 1 47 49
+M  V30 50 1 50 49
+M  V30 51 1 50 51 CFG=3
+M  V30 52 1 51 52
+M  V30 53 1 50 53
+M  V30 54 2 53 54
+M  V30 55 1 53 62
+M  V30 56 1 55 56
+M  V30 57 2 56 57
+M  V30 58 1 57 58
+M  V30 59 2 58 59
+M  V30 60 1 59 60
+M  V30 61 1 61 60 CFG=1
+M  V30 62 1 61 62
+M  V30 63 1 61 63
+M  V30 64 2 63 64
+M  V30 65 1 59 65
+M  V30 66 2 65 66
+M  V30 67 1 56 66
+M  V30 68 1 63 75
+M  V30 69 1 67 68
+M  V30 70 2 68 69
+M  V30 71 1 68 70
+M  V30 72 1 70 71
+M  V30 73 1 71 72
+M  V30 74 1 72 73
+M  V30 75 1 74 73 CFG=3
+M  V30 76 1 74 75
+M  V30 77 1 74 76
+M  V30 78 2 76 77
+M  V30 79 1 76 86
+M  V30 80 1 78 79
+M  V30 81 2 79 80
+M  V30 82 1 79 81
+M  V30 83 1 81 82
+M  V30 84 1 82 83
+M  V30 85 1 83 84
+M  V30 86 1 85 84 CFG=1
+M  V30 87 1 85 86
+M  V30 88 1 85 87
+M  V30 89 2 87 88
+M  V30 90 1 87 94
+M  V30 91 1 89 90
+M  V30 92 2 90 91
+M  V30 93 1 90 92
+M  V30 94 1 93 92 CFG=3
+M  V30 95 1 93 94
+M  V30 96 1 93 95
+M  V30 97 2 95 96
+M  V30 98 1 95 102
+M  V30 99 1 97 98
+M  V30 100 1 98 99
+M  V30 101 1 98 100
+M  V30 102 1 101 100 CFG=1
+M  V30 103 1 101 102
+M  V30 104 1 101 103
+M  V30 105 2 103 104
+M  V30 106 1 103 110
+M  V30 107 1 105 106
+M  V30 108 1 106 107
+M  V30 109 1 106 108
+M  V30 110 1 109 108 CFG=3
+M  V30 111 1 109 110
+M  V30 112 1 109 111
+M  V30 113 2 111 112
+M  V30 114 1 111 121
+M  V30 115 1 113 114
+M  V30 116 2 114 115
+M  V30 117 1 114 116
+M  V30 118 1 116 117
+M  V30 119 1 117 118
+M  V30 120 1 118 119
+M  V30 121 1 120 119 CFG=1
+M  V30 122 1 120 121
+M  V30 123 1 120 122
+M  V30 124 2 122 123
+M  V30 125 1 122 124
+M  V30 END BOND
+M  V30 END CTAB
+M  END"
+"
+Datagrok macromolecule handler
+  0  0  0  0  0  0            999 V3000
+M  V30 BEGIN CTAB
+M  V30 COUNTS 126 127 0 0 0
+M  V30 BEGIN ATOM
+M  V30 1 C 2.1435 -2.8875  0.000000 0
+M  V30 2 S 1.429 -2.475  0.000000 0
+M  V30 3 C 1.429 -1.65  0.000000 0
+M  V30 4 C 0.7145 -1.2375  0.000000 0
+M  V30 5 C 0.7145 -0.4125  0.000000 0
+M  V30 6 N 0 0  0.000000 0
+M  V30 7 C 1.429 0  0.000000 0
+M  V30 8 O 2.1435 -0.4125  0.000000 0
+M  V30 9 C 2.1434 2.0625  0.000000 0
+M  V30 10 C 2.1434 1.2375  0.000000 0
+M  V30 11 N 1.429 0.825  0.000000 0
+M  V30 12 C 2.8579 0.825  0.000000 0
+M  V30 13 O 3.5724 1.2376  0.000000 0
+M  V30 14 C 4.2869 -1.6499  0.000000 0
+M  V30 15 C 3.5724 -1.2374  0.000000 0
+M  V30 16 O 2.858 -1.65  0.000000 0
+M  V30 17 C 3.5724 -0.4125  0.000000 0
+M  V30 18 N 2.8579 0  0.000000 0
+M  V30 19 C 4.2869 0.0001  0.000000 0
+M  V30 20 O 5.0013 -0.4124  0.000000 0
+M  V30 21 C 5.7159 2.475  0.000000 0
+M  V30 22 C 5.0014 2.0625  0.000000 0
+M  V30 23 O 4.287 2.4751  0.000000 0
+M  V30 24 C 5.0014 1.2376  0.000000 0
+M  V30 25 N 4.2869 0.8251  0.000000 0
+M  V30 26 C 5.7159 0.825  0.000000 0
+M  V30 27 O 6.4303 1.2375  0.000000 0
+M  V30 28 O 9.2883 -2.8874  0.000000 0
+M  V30 29 C 8.5739 -2.4749  0.000000 0
+M  V30 30 C 8.5738 -1.6499  0.000000 0
+M  V30 31 C 7.8593 -1.2375  0.000000 0
+M  V30 32 C 7.1449 -1.6499  0.000000 0
+M  V30 33 C 6.4304 -1.2374  0.000000 0
+M  V30 34 C 6.4304 -0.4125  0.000000 0
+M  V30 35 N 5.7159 0  0.000000 0
+M  V30 36 C 7.1449 0.0001  0.000000 0
+M  V30 37 O 7.8593 -0.4124  0.000000 0
+M  V30 38 C 7.1449 -2.4749  0.000000 0
+M  V30 39 C 7.8594 -2.8874  0.000000 0
+M  V30 40 N 7.1449 0.8251  0.000000 0
+M  V30 41 C 7.8593 1.2376  0.000000 0
+M  V30 42 C 7.8593 2.0627  0.000000 0
+M  V30 43 C 8.5738 2.4751  0.000000 0
+M  V30 44 C 8.5738 3.3002  0.000000 0
+M  V30 45 C 9.2883 3.7127  0.000000 0
+M  V30 46 N 9.2882 4.5377  0.000000 0
+M  V30 47 C 8.5738 0.8252  0.000000 0
+M  V30 48 O 9.2883 1.2377  0.000000 0
+M  V30 49 N 10.0026 -2.475  0.000000 0
+M  V30 50 C 10.0027 -1.65  0.000000 0
+M  V30 51 O 10.7172 -1.2375  0.000000 0
+M  V30 52 C 9.2882 -1.2375  0.000000 0
+M  V30 53 C 9.2883 -0.4124  0.000000 0
+M  V30 54 N 8.5738 0.0001  0.000000 0
+M  V30 55 C 10.0027 0  0.000000 0
+M  V30 56 O 10.7172 -0.4126  0.000000 0
+M  V30 57 O 13.5752 3.7124  0.000000 0
+M  V30 58 C 12.8608 3.2999  0.000000 0
+M  V30 59 C 12.8607 2.4749  0.000000 0
+M  V30 60 C 12.1462 2.0625  0.000000 0
+M  V30 61 C 11.4318 2.4749  0.000000 0
+M  V30 62 C 10.7173 2.0624  0.000000 0
+M  V30 63 C 10.7173 1.2375  0.000000 0
+M  V30 64 N 10.0028 0.825  0.000000 0
+M  V30 65 C 11.4318 0.8249  0.000000 0
+M  V30 66 O 12.1462 1.2374  0.000000 0
+M  V30 67 C 11.4318 3.2999  0.000000 0
+M  V30 68 C 12.1463 3.7124  0.000000 0
+M  V30 69 N 14.2896 -4.1252  0.000000 0
+M  V30 70 C 13.5751 -3.7127  0.000000 0
+M  V30 71 N 12.8607 -4.1251  0.000000 0
+M  V30 72 N 13.5752 -2.8877  0.000000 0
+M  V30 73 C 12.8607 -2.4752  0.000000 0
+M  V30 74 C 12.8607 -1.6501  0.000000 0
+M  V30 75 C 12.1462 -1.2377  0.000000 0
+M  V30 76 C 12.1462 -0.4126  0.000000 0
+M  V30 77 N 11.4318 -0.0001  0.000000 0
+M  V30 78 C 12.8607 -0.0002  0.000000 0
+M  V30 79 O 13.5752 -0.4127  0.000000 0
+M  V30 80 N 15.7185 4.95  0.000000 0
+M  V30 81 C 15.004 4.5375  0.000000 0
+M  V30 82 N 14.2896 4.9499  0.000000 0
+M  V30 83 N 15.0041 3.7125  0.000000 0
+M  V30 84 C 14.2896 3.3  0.000000 0
+M  V30 85 C 14.2896 2.4749  0.000000 0
+M  V30 86 C 13.5751 2.0625  0.000000 0
+M  V30 87 C 13.5751 1.2374  0.000000 0
+M  V30 88 N 12.8607 0.8249  0.000000 0
+M  V30 89 C 14.2896 0.825  0.000000 0
+M  V30 90 O 15.0041 1.2375  0.000000 0
+M  V30 91 N 15.7184 -2.4752  0.000000 0
+M  V30 92 C 15.7185 -1.6502  0.000000 0
+M  V30 93 O 16.433 -1.2377  0.000000 0
+M  V30 94 C 15.004 -1.2377  0.000000 0
+M  V30 95 C 15.0041 -0.4126  0.000000 0
+M  V30 96 N 14.2896 -0.0001  0.000000 0
+M  V30 97 C 15.7185 -0.0002  0.000000 0
+M  V30 98 O 16.433 -0.4128  0.000000 0
+M  V30 99 C 17.1474 3.2999  0.000000 0
+M  V30 100 C 17.1475 2.4749  0.000000 0
+M  V30 101 C 17.862 2.0624  0.000000 0
+M  V30 102 C 16.433 2.0624  0.000000 0
+M  V30 103 C 16.4331 1.2373  0.000000 0
+M  V30 104 N 15.7186 0.8248  0.000000 0
+M  V30 105 C 17.1475 0.8249  0.000000 0
+M  V30 106 O 17.862 1.2375  0.000000 0
+M  V30 107 C 18.5764 -2.4752  0.000000 0
+M  V30 108 C 18.5765 -1.6502  0.000000 0
+M  V30 109 C 19.291 -1.2377  0.000000 0
+M  V30 110 C 17.862 -1.2377  0.000000 0
+M  V30 111 C 17.8621 -0.4126  0.000000 0
+M  V30 112 N 17.1476 -0.0001  0.000000 0
+M  V30 113 C 18.5765 -0.0002  0.000000 0
+M  V30 114 O 19.291 -0.4128  0.000000 0
+M  V30 115 N 21.4344 4.9499  0.000000 0
+M  V30 116 C 20.7199 4.5374  0.000000 0
+M  V30 117 N 20.0055 4.9498  0.000000 0
+M  V30 118 N 20.72 3.7124  0.000000 0
+M  V30 119 C 20.0055 3.2999  0.000000 0
+M  V30 120 C 20.0055 2.4748  0.000000 0
+M  V30 121 C 19.291 2.0624  0.000000 0
+M  V30 122 C 19.291 1.2373  0.000000 0
+M  V30 123 N 18.5766 0.8248  0.000000 0
+M  V30 124 C 20.0055 0.8249  0.000000 0
+M  V30 125 O 20.72 1.2374  0.000000 0
+M  V30 126 O 20.0055 0.0002 0.000000 0
+M  V30 END ATOM
+M  V30 BEGIN BOND
+M  V30 1 1 1 2
+M  V30 2 1 2 3
+M  V30 3 1 3 4
+M  V30 4 1 5 4 CFG=3
+M  V30 5 1 5 6
+M  V30 6 1 5 7
+M  V30 7 2 7 8
+M  V30 8 1 7 11
+M  V30 9 1 10 9 CFG=1
+M  V30 10 1 10 11
+M  V30 11 1 10 12
+M  V30 12 2 12 13
+M  V30 13 1 12 18
+M  V30 14 1 15 14 CFG=1
+M  V30 15 1 15 16
+M  V30 16 1 15 17
+M  V30 17 1 17 18 CFG=3
+M  V30 18 1 17 19
+M  V30 19 2 19 20
+M  V30 20 1 19 25
+M  V30 21 1 22 21 CFG=3
+M  V30 22 1 22 23
+M  V30 23 1 22 24
+M  V30 24 1 24 25 CFG=1
+M  V30 25 1 24 26
+M  V30 26 2 26 27
+M  V30 27 1 26 35
+M  V30 28 1 28 29
+M  V30 29 2 29 30
+M  V30 30 1 30 31
+M  V30 31 2 31 32
+M  V30 32 1 32 33
+M  V30 33 1 34 33 CFG=3
+M  V30 34 1 34 35
+M  V30 35 1 34 36
+M  V30 36 2 36 37
+M  V30 37 1 32 38
+M  V30 38 2 38 39
+M  V30 39 1 29 39
+M  V30 40 1 36 40
+M  V30 41 1 41 40
+M  V30 42 1 41 42 CFG=1
+M  V30 43 1 42 43
+M  V30 44 1 43 44
+M  V30 45 1 44 45
+M  V30 46 1 45 46
+M  V30 47 1 41 47
+M  V30 48 2 47 48
+M  V30 49 1 47 54
+M  V30 50 1 49 50
+M  V30 51 2 50 51
+M  V30 52 1 50 52
+M  V30 53 1 53 52 CFG=3
+M  V30 54 1 53 54
+M  V30 55 1 53 55
+M  V30 56 2 55 56
+M  V30 57 1 55 64
+M  V30 58 1 57 58
+M  V30 59 2 58 59
+M  V30 60 1 59 60
+M  V30 61 2 60 61
+M  V30 62 1 61 62
+M  V30 63 1 63 62 CFG=1
+M  V30 64 1 63 64
+M  V30 65 1 63 65
+M  V30 66 2 65 66
+M  V30 67 1 61 67
+M  V30 68 2 67 68
+M  V30 69 1 58 68
+M  V30 70 1 65 77
+M  V30 71 1 69 70
+M  V30 72 2 70 71
+M  V30 73 1 70 72
+M  V30 74 1 72 73
+M  V30 75 1 73 74
+M  V30 76 1 74 75
+M  V30 77 1 76 75 CFG=3
+M  V30 78 1 76 77
+M  V30 79 1 76 78
+M  V30 80 2 78 79
+M  V30 81 1 78 88
+M  V30 82 1 80 81
+M  V30 83 2 81 82
+M  V30 84 1 81 83
+M  V30 85 1 83 84
+M  V30 86 1 84 85
+M  V30 87 1 85 86
+M  V30 88 1 87 86 CFG=1
+M  V30 89 1 87 88
+M  V30 90 1 87 89
+M  V30 91 2 89 90
+M  V30 92 1 89 96
+M  V30 93 1 91 92
+M  V30 94 2 92 93
+M  V30 95 1 92 94
+M  V30 96 1 95 94 CFG=3
+M  V30 97 1 95 96
+M  V30 98 1 95 97
+M  V30 99 2 97 98
+M  V30 100 1 97 104
+M  V30 101 1 99 100
+M  V30 102 1 100 101
+M  V30 103 1 100 102
+M  V30 104 1 103 102 CFG=1
+M  V30 105 1 103 104
+M  V30 106 1 103 105
+M  V30 107 2 105 106
+M  V30 108 1 105 112
+M  V30 109 1 107 108
+M  V30 110 1 108 109
+M  V30 111 1 108 110
+M  V30 112 1 111 110 CFG=3
+M  V30 113 1 111 112
+M  V30 114 1 111 113
+M  V30 115 2 113 114
+M  V30 116 1 113 123
+M  V30 117 1 115 116
+M  V30 118 2 116 117
+M  V30 119 1 116 118
+M  V30 120 1 118 119
+M  V30 121 1 119 120
+M  V30 122 1 120 121
+M  V30 123 1 122 121 CFG=1
+M  V30 124 1 122 123
+M  V30 125 1 122 124
+M  V30 126 2 124 125
+M  V30 127 1 124 126
+M  V30 END BOND
+M  V30 END CTAB
+M  END"
+"
+Datagrok macromolecule handler
+  0  0  0  0  0  0            999 V3000
+M  V30 BEGIN CTAB
+M  V30 COUNTS 118 119 0 0 0
+M  V30 BEGIN ATOM
+M  V30 1 C 0.7144 -1.2375  0.000000 0
+M  V30 2 C 0.7144 -0.4125  0.000000 0
+M  V30 3 N 0 0  0.000000 0
+M  V30 4 C 1.4289 0  0.000000 0
+M  V30 5 O 2.1434 -0.4126  0.000000 0
+M  V30 6 C 2.8579 2.4749  0.000000 0
+M  V30 7 C 2.1434 2.0624  0.000000 0
+M  V30 8 O 1.429 2.475  0.000000 0
+M  V30 9 C 2.1434 1.2375  0.000000 0
+M  V30 10 N 1.4289 0.825  0.000000 0
+M  V30 11 C 2.8579 0.8249  0.000000 0
+M  V30 12 O 3.5723 1.2374  0.000000 0
+M  V30 13 C 4.2869 -1.65  0.000000 0
+M  V30 14 C 3.5724 -1.2375  0.000000 0
+M  V30 15 O 2.858 -1.6501  0.000000 0
+M  V30 16 C 3.5724 -0.4126  0.000000 0
+M  V30 17 N 2.8579 -0.0001  0.000000 0
+M  V30 18 C 4.2869 0  0.000000 0
+M  V30 19 O 5.0013 -0.4125  0.000000 0
+M  V30 20 O 7.8593 3.7124  0.000000 0
+M  V30 21 C 7.1449 3.2999  0.000000 0
+M  V30 22 C 7.1448 2.4749  0.000000 0
+M  V30 23 C 6.4303 2.0625  0.000000 0
+M  V30 24 C 5.7159 2.4749  0.000000 0
+M  V30 25 C 5.0014 2.0624  0.000000 0
+M  V30 26 C 5.0014 1.2375  0.000000 0
+M  V30 27 N 4.2869 0.825  0.000000 0
+M  V30 28 C 5.7159 0.8249  0.000000 0
+M  V30 29 O 6.4303 1.2374  0.000000 0
+M  V30 30 C 5.7159 3.2999  0.000000 0
+M  V30 31 C 6.4304 3.7124  0.000000 0
+M  V30 32 N 5.7159 -0.0001  0.000000 0
+M  V30 33 C 6.4303 -0.4126  0.000000 0
+M  V30 34 C 6.4303 -1.2377  0.000000 0
+M  V30 35 C 7.1448 -1.6501  0.000000 0
+M  V30 36 C 7.1448 -2.4752  0.000000 0
+M  V30 37 C 7.8593 -2.8877  0.000000 0
+M  V30 38 N 7.8592 -3.7127  0.000000 0
+M  V30 39 C 7.1448 -0.0002  0.000000 0
+M  V30 40 O 7.8593 -0.4127  0.000000 0
+M  V30 41 N 8.5736 3.3  0.000000 0
+M  V30 42 C 8.5737 2.475  0.000000 0
+M  V30 43 O 9.2882 2.0625  0.000000 0
+M  V30 44 C 7.8592 2.0625  0.000000 0
+M  V30 45 C 7.8593 1.2374  0.000000 0
+M  V30 46 N 7.1448 0.8249  0.000000 0
+M  V30 47 C 8.5737 0.825  0.000000 0
+M  V30 48 O 9.2882 1.2376  0.000000 0
+M  V30 49 O 12.1462 -2.8874  0.000000 0
+M  V30 50 C 11.4318 -2.4749  0.000000 0
+M  V30 51 C 11.4317 -1.6499  0.000000 0
+M  V30 52 C 10.7172 -1.2375  0.000000 0
+M  V30 53 C 10.0028 -1.6499  0.000000 0
+M  V30 54 C 9.2883 -1.2374  0.000000 0
+M  V30 55 C 9.2883 -0.4125  0.000000 0
+M  V30 56 N 8.5738 0  0.000000 0
+M  V30 57 C 10.0028 0.0001  0.000000 0
+M  V30 58 O 10.7172 -0.4124  0.000000 0
+M  V30 59 C 10.0028 -2.4749  0.000000 0
+M  V30 60 C 10.7173 -2.8874  0.000000 0
+M  V30 61 N 12.8606 4.9502  0.000000 0
+M  V30 62 C 12.1461 4.5377  0.000000 0
+M  V30 63 N 11.4317 4.9501  0.000000 0
+M  V30 64 N 12.1462 3.7127  0.000000 0
+M  V30 65 C 11.4317 3.3002  0.000000 0
+M  V30 66 C 11.4317 2.4751  0.000000 0
+M  V30 67 C 10.7172 2.0627  0.000000 0
+M  V30 68 C 10.7172 1.2376  0.000000 0
+M  V30 69 N 10.0028 0.8251  0.000000 0
+M  V30 70 C 11.4317 0.8252  0.000000 0
+M  V30 71 O 12.1462 1.2377  0.000000 0
+M  V30 72 N 14.2895 -4.125  0.000000 0
+M  V30 73 C 13.575 -3.7125  0.000000 0
+M  V30 74 N 12.8606 -4.1249  0.000000 0
+M  V30 75 N 13.5751 -2.8875  0.000000 0
+M  V30 76 C 12.8606 -2.475  0.000000 0
+M  V30 77 C 12.8606 -1.6499  0.000000 0
+M  V30 78 C 12.1461 -1.2375  0.000000 0
+M  V30 79 C 12.1461 -0.4124  0.000000 0
+M  V30 80 N 11.4317 0.0001  0.000000 0
+M  V30 81 C 12.8606 0  0.000000 0
+M  V30 82 O 13.5751 -0.4125  0.000000 0
+M  V30 83 N 14.2894 3.3002  0.000000 0
+M  V30 84 C 14.2895 2.4752  0.000000 0
+M  V30 85 O 15.004 2.0627  0.000000 0
+M  V30 86 C 13.575 2.0627  0.000000 0
+M  V30 87 C 13.5751 1.2376  0.000000 0
+M  V30 88 N 12.8606 0.8251  0.000000 0
+M  V30 89 C 14.2895 0.8252  0.000000 0
+M  V30 90 O 15.004 1.2378  0.000000 0
+M  V30 91 C 15.7184 -2.4749  0.000000 0
+M  V30 92 C 15.7185 -1.6499  0.000000 0
+M  V30 93 C 16.433 -1.2374  0.000000 0
+M  V30 94 C 15.004 -1.2374  0.000000 0
+M  V30 95 C 15.0041 -0.4123  0.000000 0
+M  V30 96 N 14.2896 0.0002  0.000000 0
+M  V30 97 C 15.7185 0.0001  0.000000 0
+M  V30 98 O 16.433 -0.4125  0.000000 0
+M  V30 99 C 17.1474 3.3002  0.000000 0
+M  V30 100 C 17.1475 2.4752  0.000000 0
+M  V30 101 C 17.862 2.0627  0.000000 0
+M  V30 102 C 16.433 2.0627  0.000000 0
+M  V30 103 C 16.4331 1.2376  0.000000 0
+M  V30 104 N 15.7186 0.8251  0.000000 0
+M  V30 105 C 17.1475 0.8252  0.000000 0
+M  V30 106 O 17.862 1.2378  0.000000 0
+M  V30 107 N 20.0054 -4.1249  0.000000 0
+M  V30 108 C 19.2909 -3.7124  0.000000 0
+M  V30 109 N 18.5765 -4.1248  0.000000 0
+M  V30 110 N 19.291 -2.8874  0.000000 0
+M  V30 111 C 18.5765 -2.4749  0.000000 0
+M  V30 112 C 18.5765 -1.6498  0.000000 0
+M  V30 113 C 17.862 -1.2374  0.000000 0
+M  V30 114 C 17.862 -0.4123  0.000000 0
+M  V30 115 N 17.1476 0.0002  0.000000 0
+M  V30 116 C 18.5765 0.0001  0.000000 0
+M  V30 117 O 19.291 -0.4124  0.000000 0
+M  V30 118 O 18.5765 0.8252 0.000000 0
+M  V30 END ATOM
+M  V30 BEGIN BOND
+M  V30 1 1 2 1 CFG=3
+M  V30 2 1 2 3
+M  V30 3 1 2 4
+M  V30 4 2 4 5
+M  V30 5 1 4 10
+M  V30 6 1 7 6 CFG=3
+M  V30 7 1 7 8
+M  V30 8 1 7 9
+M  V30 9 1 9 10 CFG=1
+M  V30 10 1 9 11
+M  V30 11 2 11 12
+M  V30 12 1 11 17
+M  V30 13 1 14 13 CFG=1
+M  V30 14 1 14 15
+M  V30 15 1 14 16
+M  V30 16 1 16 17 CFG=3
+M  V30 17 1 16 18
+M  V30 18 2 18 19
+M  V30 19 1 18 27
+M  V30 20 1 20 21
+M  V30 21 2 21 22
+M  V30 22 1 22 23
+M  V30 23 2 23 24
+M  V30 24 1 24 25
+M  V30 25 1 26 25 CFG=1
+M  V30 26 1 26 27
+M  V30 27 1 26 28
+M  V30 28 2 28 29
+M  V30 29 1 24 30
+M  V30 30 2 30 31
+M  V30 31 1 21 31
+M  V30 32 1 28 32
+M  V30 33 1 33 32
+M  V30 34 1 33 34 CFG=3
+M  V30 35 1 34 35
+M  V30 36 1 35 36
+M  V30 37 1 36 37
+M  V30 38 1 37 38
+M  V30 39 1 33 39
+M  V30 40 2 39 40
+M  V30 41 1 39 46
+M  V30 42 1 41 42
+M  V30 43 2 42 43
+M  V30 44 1 42 44
+M  V30 45 1 45 44 CFG=1
+M  V30 46 1 45 46
+M  V30 47 1 45 47
+M  V30 48 2 47 48
+M  V30 49 1 47 56
+M  V30 50 1 49 50
+M  V30 51 2 50 51
+M  V30 52 1 51 52
+M  V30 53 2 52 53
+M  V30 54 1 53 54
+M  V30 55 1 55 54 CFG=3
+M  V30 56 1 55 56
+M  V30 57 1 55 57
+M  V30 58 2 57 58
+M  V30 59 1 53 59
+M  V30 60 2 59 60
+M  V30 61 1 50 60
+M  V30 62 1 57 69
+M  V30 63 1 61 62
+M  V30 64 2 62 63
+M  V30 65 1 62 64
+M  V30 66 1 64 65
+M  V30 67 1 65 66
+M  V30 68 1 66 67
+M  V30 69 1 68 67 CFG=1
+M  V30 70 1 68 69
+M  V30 71 1 68 70
+M  V30 72 2 70 71
+M  V30 73 1 70 80
+M  V30 74 1 72 73
+M  V30 75 2 73 74
+M  V30 76 1 73 75
+M  V30 77 1 75 76
+M  V30 78 1 76 77
+M  V30 79 1 77 78
+M  V30 80 1 79 78 CFG=3
+M  V30 81 1 79 80
+M  V30 82 1 79 81
+M  V30 83 2 81 82
+M  V30 84 1 81 88
+M  V30 85 1 83 84
+M  V30 86 2 84 85
+M  V30 87 1 84 86
+M  V30 88 1 87 86 CFG=1
+M  V30 89 1 87 88
+M  V30 90 1 87 89
+M  V30 91 2 89 90
+M  V30 92 1 89 96
+M  V30 93 1 91 92
+M  V30 94 1 92 93
+M  V30 95 1 92 94
+M  V30 96 1 95 94 CFG=3
+M  V30 97 1 95 96
+M  V30 98 1 95 97
+M  V30 99 2 97 98
+M  V30 100 1 97 104
+M  V30 101 1 99 100
+M  V30 102 1 100 101
+M  V30 103 1 100 102
+M  V30 104 1 103 102 CFG=1
+M  V30 105 1 103 104
+M  V30 106 1 103 105
+M  V30 107 2 105 106
+M  V30 108 1 105 115
+M  V30 109 1 107 108
+M  V30 110 2 108 109
+M  V30 111 1 108 110
+M  V30 112 1 110 111
+M  V30 113 1 111 112
+M  V30 114 1 112 113
+M  V30 115 1 114 113 CFG=3
+M  V30 116 1 114 115
+M  V30 117 1 114 116
+M  V30 118 2 116 117
+M  V30 119 1 116 118
+M  V30 END BOND
+M  V30 END CTAB
+M  END"
+"
+Datagrok macromolecule handler
+  0  0  0  0  0  0            999 V3000
+M  V30 BEGIN CTAB
+M  V30 COUNTS 113 115 0 0 0
+M  V30 BEGIN ATOM
+M  V30 1 N 1.4288 -2.4751  0.000000 0
+M  V30 2 C 1.4289 -1.6501  0.000000 0
+M  V30 3 O 2.1434 -1.2376  0.000000 0
+M  V30 4 C 0.7144 -1.2376  0.000000 0
+M  V30 5 C 0.7145 -0.4125  0.000000 0
+M  V30 6 N 0 0  0.000000 0
+M  V30 7 C 1.4289 -0.0001  0.000000 0
+M  V30 8 O 2.1434 -0.4127  0.000000 0
+M  V30 9 C 2.858 2.4748  0.000000 0
+M  V30 10 C 2.1435 2.0623  0.000000 0
+M  V30 11 O 1.4291 2.4749  0.000000 0
+M  V30 12 C 2.1435 1.2374  0.000000 0
+M  V30 13 N 1.429 0.8249  0.000000 0
+M  V30 14 C 2.858 0.8248  0.000000 0
+M  V30 15 O 3.5724 1.2373  0.000000 0
+M  V30 16 C 4.287 -1.6501  0.000000 0
+M  V30 17 C 3.5725 -1.2376  0.000000 0
+M  V30 18 O 2.8581 -1.6502  0.000000 0
+M  V30 19 C 3.5725 -0.4127  0.000000 0
+M  V30 20 N 2.858 -0.0002  0.000000 0
+M  V30 21 C 4.287 -0.0001  0.000000 0
+M  V30 22 O 5.0014 -0.4126  0.000000 0
+M  V30 23 O 7.8594 3.7123  0.000000 0
+M  V30 24 C 7.145 3.2998  0.000000 0
+M  V30 25 C 7.1449 2.4748  0.000000 0
+M  V30 26 C 6.4304 2.0624  0.000000 0
+M  V30 27 C 5.716 2.4748  0.000000 0
+M  V30 28 C 5.0015 2.0623  0.000000 0
+M  V30 29 C 5.0015 1.2374  0.000000 0
+M  V30 30 N 4.287 0.8249  0.000000 0
+M  V30 31 C 5.716 0.8248  0.000000 0
+M  V30 32 O 6.4304 1.2373  0.000000 0
+M  V30 33 C 5.716 3.2998  0.000000 0
+M  V30 34 C 6.4305 3.7123  0.000000 0
+M  V30 35 N 5.716 -0.0002  0.000000 0
+M  V30 36 C 6.4304 -0.4127  0.000000 0
+M  V30 37 C 6.4304 -1.2378  0.000000 0
+M  V30 38 C 7.1449 -1.6502  0.000000 0
+M  V30 39 C 7.1449 -2.4753  0.000000 0
+M  V30 40 C 7.8594 -2.8878  0.000000 0
+M  V30 41 N 7.8593 -3.7128  0.000000 0
+M  V30 42 C 7.1449 -0.0003  0.000000 0
+M  V30 43 O 7.8594 -0.4128  0.000000 0
+M  V30 44 N 7.1449 0.8248  0.000000 0
+M  V30 45 C 7.8594 1.2373  0.000000 0
+M  V30 46 C 7.8594 2.0623  0.000000 0
+M  V30 47 C 8.5739 2.4748  0.000000 0
+M  V30 48 C 8.5739 3.2997  0.000000 0
+M  V30 49 C 9.2884 3.7122  0.000000 0
+M  V30 50 C 10.0028 3.2998  0.000000 0
+M  V30 51 C 10.0028 2.4747  0.000000 0
+M  V30 52 C 9.2883 2.0623  0.000000 0
+M  V30 53 C 8.5739 0.8247  0.000000 0
+M  V30 54 O 9.2883 1.2372  0.000000 0
+M  V30 55 O 12.1462 -2.8876  0.000000 0
+M  V30 56 C 11.4318 -2.4751  0.000000 0
+M  V30 57 C 11.4317 -1.6501  0.000000 0
+M  V30 58 C 10.7172 -1.2377  0.000000 0
+M  V30 59 C 10.0028 -1.6501  0.000000 0
+M  V30 60 C 9.2883 -1.2376  0.000000 0
+M  V30 61 C 9.2883 -0.4127  0.000000 0
+M  V30 62 N 8.5738 -0.0002  0.000000 0
+M  V30 63 C 10.0028 -0.0001  0.000000 0
+M  V30 64 O 10.7172 -0.4126  0.000000 0
+M  V30 65 C 10.0028 -2.4751  0.000000 0
+M  V30 66 C 10.7173 -2.8876  0.000000 0
+M  V30 67 N 12.8606 4.95  0.000000 0
+M  V30 68 C 12.1461 4.5375  0.000000 0
+M  V30 69 N 11.4317 4.9499  0.000000 0
+M  V30 70 N 12.1462 3.7125  0.000000 0
+M  V30 71 C 11.4317 3.3  0.000000 0
+M  V30 72 C 11.4317 2.4749  0.000000 0
+M  V30 73 C 10.7172 2.0625  0.000000 0
+M  V30 74 C 10.7172 1.2374  0.000000 0
+M  V30 75 N 10.0028 0.8249  0.000000 0
+M  V30 76 C 11.4317 0.825  0.000000 0
+M  V30 77 O 12.1462 1.2375  0.000000 0
+M  V30 78 N 14.2895 -4.1252  0.000000 0
+M  V30 79 C 13.575 -3.7127  0.000000 0
+M  V30 80 N 12.8606 -4.1251  0.000000 0
+M  V30 81 N 13.5751 -2.8877  0.000000 0
+M  V30 82 C 12.8606 -2.4752  0.000000 0
+M  V30 83 C 12.8606 -1.6501  0.000000 0
+M  V30 84 C 12.1461 -1.2377  0.000000 0
+M  V30 85 C 12.1461 -0.4126  0.000000 0
+M  V30 86 N 11.4317 -0.0001  0.000000 0
+M  V30 87 C 12.8606 -0.0002  0.000000 0
+M  V30 88 O 13.5751 -0.4127  0.000000 0
+M  V30 89 N 14.2894 3.3  0.000000 0
+M  V30 90 C 14.2895 2.475  0.000000 0
+M  V30 91 O 15.004 2.0625  0.000000 0
+M  V30 92 C 13.575 2.0625  0.000000 0
+M  V30 93 C 13.5751 1.2374  0.000000 0
+M  V30 94 N 12.8606 0.8249  0.000000 0
+M  V30 95 C 14.2895 0.825  0.000000 0
+M  V30 96 O 15.004 1.2376  0.000000 0
+M  V30 97 C 15.7184 -2.4751  0.000000 0
+M  V30 98 C 15.7185 -1.6501  0.000000 0
+M  V30 99 C 16.433 -1.2376  0.000000 0
+M  V30 100 C 15.004 -1.2376  0.000000 0
+M  V30 101 C 15.0041 -0.4125  0.000000 0
+M  V30 102 N 14.2896 0  0.000000 0
+M  V30 103 C 15.7185 -0.0001  0.000000 0
+M  V30 104 O 16.433 -0.4127  0.000000 0
+M  V30 105 C 17.1474 3.3  0.000000 0
+M  V30 106 C 17.1475 2.475  0.000000 0
+M  V30 107 C 17.862 2.0625  0.000000 0
+M  V30 108 C 16.433 2.0625  0.000000 0
+M  V30 109 C 16.4331 1.2374  0.000000 0
+M  V30 110 N 15.7186 0.8249  0.000000 0
+M  V30 111 C 17.1475 0.825  0.000000 0
+M  V30 112 O 17.862 1.2376  0.000000 0
+M  V30 113 O 17.1476 0 0.000000 0
+M  V30 END ATOM
+M  V30 BEGIN BOND
+M  V30 1 1 1 2
+M  V30 2 2 2 3
+M  V30 3 1 2 4
+M  V30 4 1 5 4 CFG=3
+M  V30 5 1 5 6
+M  V30 6 1 5 7
+M  V30 7 2 7 8
+M  V30 8 1 7 13
+M  V30 9 1 10 9 CFG=3
+M  V30 10 1 10 11
+M  V30 11 1 10 12
+M  V30 12 1 12 13 CFG=1
+M  V30 13 1 12 14
+M  V30 14 2 14 15
+M  V30 15 1 14 20
+M  V30 16 1 17 16 CFG=1
+M  V30 17 1 17 18
+M  V30 18 1 17 19
+M  V30 19 1 19 20 CFG=3
+M  V30 20 1 19 21
+M  V30 21 2 21 22
+M  V30 22 1 21 30
+M  V30 23 1 23 24
+M  V30 24 2 24 25
+M  V30 25 1 25 26
+M  V30 26 2 26 27
+M  V30 27 1 27 28
+M  V30 28 1 29 28 CFG=1
+M  V30 29 1 29 30
+M  V30 30 1 29 31
+M  V30 31 2 31 32
+M  V30 32 1 27 33
+M  V30 33 2 33 34
+M  V30 34 1 24 34
+M  V30 35 1 31 35
+M  V30 36 1 36 35
+M  V30 37 1 36 37 CFG=3
+M  V30 38 1 37 38
+M  V30 39 1 38 39
+M  V30 40 1 39 40
+M  V30 41 1 40 41
+M  V30 42 1 36 42
+M  V30 43 2 42 43
+M  V30 44 1 42 44
+M  V30 45 1 45 44
+M  V30 46 1 45 46 CFG=1
+M  V30 47 1 46 47
+M  V30 48 2 47 48
+M  V30 49 1 48 49
+M  V30 50 2 49 50
+M  V30 51 1 50 51
+M  V30 52 2 51 52
+M  V30 53 1 47 52
+M  V30 54 1 45 53
+M  V30 55 2 53 54
+M  V30 56 1 53 62
+M  V30 57 1 55 56
+M  V30 58 2 56 57
+M  V30 59 1 57 58
+M  V30 60 2 58 59
+M  V30 61 1 59 60
+M  V30 62 1 61 60 CFG=3
+M  V30 63 1 61 62
+M  V30 64 1 61 63
+M  V30 65 2 63 64
+M  V30 66 1 59 65
+M  V30 67 2 65 66
+M  V30 68 1 56 66
+M  V30 69 1 63 75
+M  V30 70 1 67 68
+M  V30 71 2 68 69
+M  V30 72 1 68 70
+M  V30 73 1 70 71
+M  V30 74 1 71 72
+M  V30 75 1 72 73
+M  V30 76 1 74 73 CFG=1
+M  V30 77 1 74 75
+M  V30 78 1 74 76
+M  V30 79 2 76 77
+M  V30 80 1 76 86
+M  V30 81 1 78 79
+M  V30 82 2 79 80
+M  V30 83 1 79 81
+M  V30 84 1 81 82
+M  V30 85 1 82 83
+M  V30 86 1 83 84
+M  V30 87 1 85 84 CFG=3
+M  V30 88 1 85 86
+M  V30 89 1 85 87
+M  V30 90 2 87 88
+M  V30 91 1 87 94
+M  V30 92 1 89 90
+M  V30 93 2 90 91
+M  V30 94 1 90 92
+M  V30 95 1 93 92 CFG=1
+M  V30 96 1 93 94
+M  V30 97 1 93 95
+M  V30 98 2 95 96
+M  V30 99 1 95 102
+M  V30 100 1 97 98
+M  V30 101 1 98 99
+M  V30 102 1 98 100
+M  V30 103 1 101 100 CFG=3
+M  V30 104 1 101 102
+M  V30 105 1 101 103
+M  V30 106 2 103 104
+M  V30 107 1 103 110
+M  V30 108 1 105 106
+M  V30 109 1 106 107
+M  V30 110 1 106 108
+M  V30 111 1 109 108 CFG=1
+M  V30 112 1 109 110
+M  V30 113 1 109 111
+M  V30 114 2 111 112
+M  V30 115 1 111 113
+M  V30 END BOND
+M  V30 END CTAB
+M  END"
+"
+Datagrok macromolecule handler
+  0  0  0  0  0  0            999 V3000
+M  V30 BEGIN CTAB
+M  V30 COUNTS 114 115 0 0 0
+M  V30 BEGIN ATOM
+M  V30 1 C 0.7144 -1.2375  0.000000 0
+M  V30 2 C 0.7144 -0.4125  0.000000 0
+M  V30 3 N 0 0  0.000000 0
+M  V30 4 C 1.4289 0  0.000000 0
+M  V30 5 O 2.1434 -0.4126  0.000000 0
+M  V30 6 C 2.8579 2.4749  0.000000 0
+M  V30 7 C 2.1434 2.0624  0.000000 0
+M  V30 8 C 1.429 2.475  0.000000 0
+M  V30 9 C 2.1434 1.2375  0.000000 0
+M  V30 10 N 1.4289 0.825  0.000000 0
+M  V30 11 C 2.8579 0.8249  0.000000 0
+M  V30 12 O 3.5723 1.2374  0.000000 0
+M  V30 13 C 4.2869 -1.65  0.000000 0
+M  V30 14 C 3.5724 -1.2375  0.000000 0
+M  V30 15 O 2.858 -1.6501  0.000000 0
+M  V30 16 C 3.5724 -0.4126  0.000000 0
+M  V30 17 N 2.8579 -0.0001  0.000000 0
+M  V30 18 C 4.2869 0  0.000000 0
+M  V30 19 O 5.0013 -0.4125  0.000000 0
+M  V30 20 C 5.7159 2.4749  0.000000 0
+M  V30 21 C 5.0014 2.0624  0.000000 0
+M  V30 22 O 4.287 2.475  0.000000 0
+M  V30 23 C 5.0014 1.2375  0.000000 0
+M  V30 24 N 4.2869 0.825  0.000000 0
+M  V30 25 C 5.7159 0.8249  0.000000 0
+M  V30 26 O 6.4303 1.2374  0.000000 0
+M  V30 27 O 9.2883 -2.8875  0.000000 0
+M  V30 28 C 8.5739 -2.475  0.000000 0
+M  V30 29 C 8.5738 -1.65  0.000000 0
+M  V30 30 C 7.8593 -1.2376  0.000000 0
+M  V30 31 C 7.1449 -1.65  0.000000 0
+M  V30 32 C 6.4304 -1.2375  0.000000 0
+M  V30 33 C 6.4304 -0.4126  0.000000 0
+M  V30 34 N 5.7159 -0.0001  0.000000 0
+M  V30 35 C 7.1449 0  0.000000 0
+M  V30 36 O 7.8593 -0.4125  0.000000 0
+M  V30 37 C 7.1449 -2.475  0.000000 0
+M  V30 38 C 7.8594 -2.8875  0.000000 0
+M  V30 39 N 7.1449 0.825  0.000000 0
+M  V30 40 C 7.8593 1.2375  0.000000 0
+M  V30 41 C 7.8593 2.0626  0.000000 0
+M  V30 42 C 8.5738 2.475  0.000000 0
+M  V30 43 C 8.5738 3.3001  0.000000 0
+M  V30 44 C 9.2883 3.7126  0.000000 0
+M  V30 45 N 9.2882 4.5376  0.000000 0
+M  V30 46 C 8.5738 0.8251  0.000000 0
+M  V30 47 O 9.2883 1.2376  0.000000 0
+M  V30 48 N 10.0026 -2.4751  0.000000 0
+M  V30 49 C 10.0027 -1.6501  0.000000 0
+M  V30 50 O 10.7172 -1.2376  0.000000 0
+M  V30 51 C 9.2882 -1.2376  0.000000 0
+M  V30 52 C 9.2883 -0.4125  0.000000 0
+M  V30 53 N 8.5738 0  0.000000 0
+M  V30 54 C 10.0027 -0.0001  0.000000 0
+M  V30 55 O 10.7172 -0.4127  0.000000 0
+M  V30 56 O 13.5752 3.7123  0.000000 0
+M  V30 57 C 12.8608 3.2998  0.000000 0
+M  V30 58 C 12.8607 2.4748  0.000000 0
+M  V30 59 C 12.1462 2.0624  0.000000 0
+M  V30 60 C 11.4318 2.4748  0.000000 0
+M  V30 61 C 10.7173 2.0623  0.000000 0
+M  V30 62 C 10.7173 1.2374  0.000000 0
+M  V30 63 N 10.0028 0.8249  0.000000 0
+M  V30 64 C 11.4318 0.8248  0.000000 0
+M  V30 65 O 12.1462 1.2373  0.000000 0
+M  V30 66 C 11.4318 3.2998  0.000000 0
+M  V30 67 C 12.1463 3.7123  0.000000 0
+M  V30 68 N 14.2896 -4.1253  0.000000 0
+M  V30 69 C 13.5751 -3.7128  0.000000 0
+M  V30 70 N 12.8607 -4.1252  0.000000 0
+M  V30 71 N 13.5752 -2.8878  0.000000 0
+M  V30 72 C 12.8607 -2.4753  0.000000 0
+M  V30 73 C 12.8607 -1.6502  0.000000 0
+M  V30 74 C 12.1462 -1.2378  0.000000 0
+M  V30 75 C 12.1462 -0.4127  0.000000 0
+M  V30 76 N 11.4318 -0.0002  0.000000 0
+M  V30 77 C 12.8607 -0.0003  0.000000 0
+M  V30 78 O 13.5752 -0.4128  0.000000 0
+M  V30 79 N 15.7185 4.9499  0.000000 0
+M  V30 80 C 15.004 4.5374  0.000000 0
+M  V30 81 N 14.2896 4.9498  0.000000 0
+M  V30 82 N 15.0041 3.7124  0.000000 0
+M  V30 83 C 14.2896 3.2999  0.000000 0
+M  V30 84 C 14.2896 2.4748  0.000000 0
+M  V30 85 C 13.5751 2.0624  0.000000 0
+M  V30 86 C 13.5751 1.2373  0.000000 0
+M  V30 87 N 12.8607 0.8248  0.000000 0
+M  V30 88 C 14.2896 0.8249  0.000000 0
+M  V30 89 O 15.0041 1.2374  0.000000 0
+M  V30 90 N 15.7184 -2.4753  0.000000 0
+M  V30 91 C 15.7185 -1.6503  0.000000 0
+M  V30 92 O 16.433 -1.2378  0.000000 0
+M  V30 93 C 15.004 -1.2378  0.000000 0
+M  V30 94 C 15.0041 -0.4127  0.000000 0
+M  V30 95 N 14.2896 -0.0002  0.000000 0
+M  V30 96 C 15.7185 -0.0003  0.000000 0
+M  V30 97 O 16.433 -0.4129  0.000000 0
+M  V30 98 C 17.1474 3.2998  0.000000 0
+M  V30 99 C 17.1475 2.4748  0.000000 0
+M  V30 100 C 17.862 2.0623  0.000000 0
+M  V30 101 C 16.433 2.0623  0.000000 0
+M  V30 102 C 16.4331 1.2372  0.000000 0
+M  V30 103 N 15.7186 0.8247  0.000000 0
+M  V30 104 C 17.1475 0.8248  0.000000 0
+M  V30 105 O 17.862 1.2374  0.000000 0
+M  V30 106 C 18.5764 -2.4753  0.000000 0
+M  V30 107 C 18.5765 -1.6503  0.000000 0
+M  V30 108 C 19.291 -1.2378  0.000000 0
+M  V30 109 C 17.862 -1.2378  0.000000 0
+M  V30 110 C 17.8621 -0.4127  0.000000 0
+M  V30 111 N 17.1476 -0.0002  0.000000 0
+M  V30 112 C 18.5765 -0.0003  0.000000 0
+M  V30 113 O 19.291 -0.4129  0.000000 0
+M  V30 114 O 18.5766 0.8247 0.000000 0
+M  V30 END ATOM
+M  V30 BEGIN BOND
+M  V30 1 1 2 1 CFG=3
+M  V30 2 1 2 3
+M  V30 3 1 2 4
+M  V30 4 2 4 5
+M  V30 5 1 4 10
+M  V30 6 1 6 7
+M  V30 7 1 7 8
+M  V30 8 1 9 7
+M  V30 9 1 9 10 CFG=1
+M  V30 10 1 9 11
+M  V30 11 2 11 12
+M  V30 12 1 11 17
+M  V30 13 1 14 13 CFG=1
+M  V30 14 1 14 15
+M  V30 15 1 14 16
+M  V30 16 1 16 17 CFG=3
+M  V30 17 1 16 18
+M  V30 18 2 18 19
+M  V30 19 1 18 24
+M  V30 20 1 21 20 CFG=3
+M  V30 21 1 21 22
+M  V30 22 1 21 23
+M  V30 23 1 23 24 CFG=1
+M  V30 24 1 23 25
+M  V30 25 2 25 26
+M  V30 26 1 25 34
+M  V30 27 1 27 28
+M  V30 28 2 28 29
+M  V30 29 1 29 30
+M  V30 30 2 30 31
+M  V30 31 1 31 32
+M  V30 32 1 33 32 CFG=3
+M  V30 33 1 33 34
+M  V30 34 1 33 35
+M  V30 35 2 35 36
+M  V30 36 1 31 37
+M  V30 37 2 37 38
+M  V30 38 1 28 38
+M  V30 39 1 35 39
+M  V30 40 1 40 39
+M  V30 41 1 40 41 CFG=1
+M  V30 42 1 41 42
+M  V30 43 1 42 43
+M  V30 44 1 43 44
+M  V30 45 1 44 45
+M  V30 46 1 40 46
+M  V30 47 2 46 47
+M  V30 48 1 46 53
+M  V30 49 1 48 49
+M  V30 50 2 49 50
+M  V30 51 1 49 51
+M  V30 52 1 52 51 CFG=3
+M  V30 53 1 52 53
+M  V30 54 1 52 54
+M  V30 55 2 54 55
+M  V30 56 1 54 63
+M  V30 57 1 56 57
+M  V30 58 2 57 58
+M  V30 59 1 58 59
+M  V30 60 2 59 60
+M  V30 61 1 60 61
+M  V30 62 1 62 61 CFG=1
+M  V30 63 1 62 63
+M  V30 64 1 62 64
+M  V30 65 2 64 65
+M  V30 66 1 60 66
+M  V30 67 2 66 67
+M  V30 68 1 57 67
+M  V30 69 1 64 76
+M  V30 70 1 68 69
+M  V30 71 2 69 70
+M  V30 72 1 69 71
+M  V30 73 1 71 72
+M  V30 74 1 72 73
+M  V30 75 1 73 74
+M  V30 76 1 75 74 CFG=3
+M  V30 77 1 75 76
+M  V30 78 1 75 77
+M  V30 79 2 77 78
+M  V30 80 1 77 87
+M  V30 81 1 79 80
+M  V30 82 2 80 81
+M  V30 83 1 80 82
+M  V30 84 1 82 83
+M  V30 85 1 83 84
+M  V30 86 1 84 85
+M  V30 87 1 86 85 CFG=1
+M  V30 88 1 86 87
+M  V30 89 1 86 88
+M  V30 90 2 88 89
+M  V30 91 1 88 95
+M  V30 92 1 90 91
+M  V30 93 2 91 92
+M  V30 94 1 91 93
+M  V30 95 1 94 93 CFG=3
+M  V30 96 1 94 95
+M  V30 97 1 94 96
+M  V30 98 2 96 97
+M  V30 99 1 96 103
+M  V30 100 1 98 99
+M  V30 101 1 99 100
+M  V30 102 1 99 101
+M  V30 103 1 102 101 CFG=1
+M  V30 104 1 102 103
+M  V30 105 1 102 104
+M  V30 106 2 104 105
+M  V30 107 1 104 111
+M  V30 108 1 106 107
+M  V30 109 1 107 108
+M  V30 110 1 107 109
+M  V30 111 1 110 109 CFG=3
+M  V30 112 1 110 111
+M  V30 113 1 110 112
+M  V30 114 2 112 113
+M  V30 115 1 112 114
+M  V30 END BOND
+M  V30 END CTAB
+M  END"
+"
+Datagrok macromolecule handler
+  0  0  0  0  0  0            999 V3000
+M  V30 BEGIN CTAB
+M  V30 COUNTS 100 101 0 0 0
+M  V30 BEGIN ATOM
+M  V30 1 C 0.7144 -1.2375  0.000000 0
+M  V30 2 C 0.7144 -0.4125  0.000000 0
+M  V30 3 N 0 0  0.000000 0
+M  V30 4 C 1.4289 0  0.000000 0
+M  V30 5 O 2.1434 -0.4126  0.000000 0
+M  V30 6 C 2.8579 2.4749  0.000000 0
+M  V30 7 C 2.1434 2.0624  0.000000 0
+M  V30 8 C 1.429 2.475  0.000000 0
+M  V30 9 C 2.1434 1.2375  0.000000 0
+M  V30 10 N 1.4289 0.825  0.000000 0
+M  V30 11 C 2.8579 0.8249  0.000000 0
+M  V30 12 O 3.5723 1.2374  0.000000 0
+M  V30 13 O 6.4303 -2.8875  0.000000 0
+M  V30 14 C 5.7159 -2.475  0.000000 0
+M  V30 15 C 5.7158 -1.65  0.000000 0
+M  V30 16 C 5.0013 -1.2376  0.000000 0
+M  V30 17 C 4.2869 -1.65  0.000000 0
+M  V30 18 C 3.5724 -1.2375  0.000000 0
+M  V30 19 C 3.5724 -0.4126  0.000000 0
+M  V30 20 N 2.8579 -0.0001  0.000000 0
+M  V30 21 C 4.2869 0  0.000000 0
+M  V30 22 O 5.0013 -0.4125  0.000000 0
+M  V30 23 C 4.2869 -2.475  0.000000 0
+M  V30 24 C 5.0014 -2.8875  0.000000 0
+M  V30 25 N 4.2869 0.825  0.000000 0
+M  V30 26 C 5.0013 1.2375  0.000000 0
+M  V30 27 C 5.0013 2.0626  0.000000 0
+M  V30 28 C 5.7158 2.475  0.000000 0
+M  V30 29 C 5.7158 3.3001  0.000000 0
+M  V30 30 C 6.4303 3.7126  0.000000 0
+M  V30 31 N 6.4302 4.5376  0.000000 0
+M  V30 32 C 5.7158 0.8251  0.000000 0
+M  V30 33 O 6.4303 1.2376  0.000000 0
+M  V30 34 N 7.1446 -2.4751  0.000000 0
+M  V30 35 C 7.1447 -1.6501  0.000000 0
+M  V30 36 O 7.8592 -1.2376  0.000000 0
+M  V30 37 C 6.4302 -1.2376  0.000000 0
+M  V30 38 C 6.4303 -0.4125  0.000000 0
+M  V30 39 N 5.7158 0  0.000000 0
+M  V30 40 C 7.1447 -0.0001  0.000000 0
+M  V30 41 O 7.8592 -0.4127  0.000000 0
+M  V30 42 O 10.7172 3.7123  0.000000 0
+M  V30 43 C 10.0028 3.2998  0.000000 0
+M  V30 44 C 10.0027 2.4748  0.000000 0
+M  V30 45 C 9.2882 2.0624  0.000000 0
+M  V30 46 C 8.5738 2.4748  0.000000 0
+M  V30 47 C 7.8593 2.0623  0.000000 0
+M  V30 48 C 7.8593 1.2374  0.000000 0
+M  V30 49 N 7.1448 0.8249  0.000000 0
+M  V30 50 C 8.5738 0.8248  0.000000 0
+M  V30 51 O 9.2882 1.2373  0.000000 0
+M  V30 52 C 8.5738 3.2998  0.000000 0
+M  V30 53 C 9.2883 3.7123  0.000000 0
+M  V30 54 N 11.4316 -4.1253  0.000000 0
+M  V30 55 C 10.7171 -3.7128  0.000000 0
+M  V30 56 N 10.0027 -4.1252  0.000000 0
+M  V30 57 N 10.7172 -2.8878  0.000000 0
+M  V30 58 C 10.0027 -2.4753  0.000000 0
+M  V30 59 C 10.0027 -1.6502  0.000000 0
+M  V30 60 C 9.2882 -1.2378  0.000000 0
+M  V30 61 C 9.2882 -0.4127  0.000000 0
+M  V30 62 N 8.5738 -0.0002  0.000000 0
+M  V30 63 C 10.0027 -0.0003  0.000000 0
+M  V30 64 O 10.7172 -0.4128  0.000000 0
+M  V30 65 N 12.8605 4.9499  0.000000 0
+M  V30 66 C 12.146 4.5374  0.000000 0
+M  V30 67 N 11.4316 4.9498  0.000000 0
+M  V30 68 N 12.1461 3.7124  0.000000 0
+M  V30 69 C 11.4316 3.2999  0.000000 0
+M  V30 70 C 11.4316 2.4748  0.000000 0
+M  V30 71 C 10.7171 2.0624  0.000000 0
+M  V30 72 C 10.7171 1.2373  0.000000 0
+M  V30 73 N 10.0027 0.8248  0.000000 0
+M  V30 74 C 11.4316 0.8249  0.000000 0
+M  V30 75 O 12.1461 1.2374  0.000000 0
+M  V30 76 N 12.8604 -2.4753  0.000000 0
+M  V30 77 C 12.8605 -1.6503  0.000000 0
+M  V30 78 O 13.575 -1.2378  0.000000 0
+M  V30 79 C 12.146 -1.2378  0.000000 0
+M  V30 80 C 12.1461 -0.4127  0.000000 0
+M  V30 81 N 11.4316 -0.0002  0.000000 0
+M  V30 82 C 12.8605 -0.0003  0.000000 0
+M  V30 83 O 13.575 -0.4129  0.000000 0
+M  V30 84 C 14.2894 3.2998  0.000000 0
+M  V30 85 C 14.2895 2.4748  0.000000 0
+M  V30 86 C 15.004 2.0623  0.000000 0
+M  V30 87 C 13.575 2.0623  0.000000 0
+M  V30 88 C 13.5751 1.2372  0.000000 0
+M  V30 89 N 12.8606 0.8247  0.000000 0
+M  V30 90 C 14.2895 0.8248  0.000000 0
+M  V30 91 O 15.004 1.2374  0.000000 0
+M  V30 92 C 15.7184 -2.4753  0.000000 0
+M  V30 93 C 15.7185 -1.6503  0.000000 0
+M  V30 94 C 16.433 -1.2378  0.000000 0
+M  V30 95 C 15.004 -1.2378  0.000000 0
+M  V30 96 C 15.0041 -0.4127  0.000000 0
+M  V30 97 N 14.2896 -0.0002  0.000000 0
+M  V30 98 C 15.7185 -0.0003  0.000000 0
+M  V30 99 O 16.433 -0.4129  0.000000 0
+M  V30 100 O 15.7186 0.8247 0.000000 0
+M  V30 END ATOM
+M  V30 BEGIN BOND
+M  V30 1 1 2 1 CFG=3
+M  V30 2 1 2 3
+M  V30 3 1 2 4
+M  V30 4 2 4 5
+M  V30 5 1 4 10
+M  V30 6 1 6 7
+M  V30 7 1 7 8
+M  V30 8 1 9 7
+M  V30 9 1 9 10 CFG=1
+M  V30 10 1 9 11
+M  V30 11 2 11 12
+M  V30 12 1 11 20
+M  V30 13 1 13 14
+M  V30 14 2 14 15
+M  V30 15 1 15 16
+M  V30 16 2 16 17
+M  V30 17 1 17 18
+M  V30 18 1 19 18 CFG=3
+M  V30 19 1 19 20
+M  V30 20 1 19 21
+M  V30 21 2 21 22
+M  V30 22 1 17 23
+M  V30 23 2 23 24
+M  V30 24 1 14 24
+M  V30 25 1 21 25
+M  V30 26 1 26 25
+M  V30 27 1 26 27 CFG=1
+M  V30 28 1 27 28
+M  V30 29 1 28 29
+M  V30 30 1 29 30
+M  V30 31 1 30 31
+M  V30 32 1 26 32
+M  V30 33 2 32 33
+M  V30 34 1 32 39
+M  V30 35 1 34 35
+M  V30 36 2 35 36
+M  V30 37 1 35 37
+M  V30 38 1 38 37 CFG=3
+M  V30 39 1 38 39
+M  V30 40 1 38 40
+M  V30 41 2 40 41
+M  V30 42 1 40 49
+M  V30 43 1 42 43
+M  V30 44 2 43 44
+M  V30 45 1 44 45
+M  V30 46 2 45 46
+M  V30 47 1 46 47
+M  V30 48 1 48 47 CFG=1
+M  V30 49 1 48 49
+M  V30 50 1 48 50
+M  V30 51 2 50 51
+M  V30 52 1 46 52
+M  V30 53 2 52 53
+M  V30 54 1 43 53
+M  V30 55 1 50 62
+M  V30 56 1 54 55
+M  V30 57 2 55 56
+M  V30 58 1 55 57
+M  V30 59 1 57 58
+M  V30 60 1 58 59
+M  V30 61 1 59 60
+M  V30 62 1 61 60 CFG=3
+M  V30 63 1 61 62
+M  V30 64 1 61 63
+M  V30 65 2 63 64
+M  V30 66 1 63 73
+M  V30 67 1 65 66
+M  V30 68 2 66 67
+M  V30 69 1 66 68
+M  V30 70 1 68 69
+M  V30 71 1 69 70
+M  V30 72 1 70 71
+M  V30 73 1 72 71 CFG=1
+M  V30 74 1 72 73
+M  V30 75 1 72 74
+M  V30 76 2 74 75
+M  V30 77 1 74 81
+M  V30 78 1 76 77
+M  V30 79 2 77 78
+M  V30 80 1 77 79
+M  V30 81 1 80 79 CFG=3
+M  V30 82 1 80 81
+M  V30 83 1 80 82
+M  V30 84 2 82 83
+M  V30 85 1 82 89
+M  V30 86 1 84 85
+M  V30 87 1 85 86
+M  V30 88 1 85 87
+M  V30 89 1 88 87 CFG=1
+M  V30 90 1 88 89
+M  V30 91 1 88 90
+M  V30 92 2 90 91
+M  V30 93 1 90 97
+M  V30 94 1 92 93
+M  V30 95 1 93 94
+M  V30 96 1 93 95
+M  V30 97 1 96 95 CFG=3
+M  V30 98 1 96 97
+M  V30 99 1 96 98
+M  V30 100 2 98 99
+M  V30 101 1 98 100
+M  V30 END BOND
+M  V30 END CTAB
+M  END"
+"
+Datagrok macromolecule handler
+  0  0  0  0  0  0            999 V3000
+M  V30 BEGIN CTAB
+M  V30 COUNTS 80 80 0 0 0
+M  V30 BEGIN ATOM
+M  V30 1 C 0.7144 -1.2375  0.000000 0
+M  V30 2 C 0.7144 -0.4125  0.000000 0
+M  V30 3 N 0 0  0.000000 0
+M  V30 4 C 1.4289 0  0.000000 0
+M  V30 5 O 2.1434 -0.4126  0.000000 0
+M  V30 6 C 2.8579 2.4749  0.000000 0
+M  V30 7 C 2.1434 2.0624  0.000000 0
+M  V30 8 C 1.429 2.475  0.000000 0
+M  V30 9 C 2.1434 1.2375  0.000000 0
+M  V30 10 N 1.4289 0.825  0.000000 0
+M  V30 11 C 2.8579 0.8249  0.000000 0
+M  V30 12 O 3.5723 1.2374  0.000000 0
+M  V30 13 N 2.8579 -0.0001  0.000000 0
+M  V30 14 C 3.5723 -0.4126  0.000000 0
+M  V30 15 C 3.5723 -1.2377  0.000000 0
+M  V30 16 C 4.2868 -1.6501  0.000000 0
+M  V30 17 C 4.2868 -2.4752  0.000000 0
+M  V30 18 C 5.0013 -2.8877  0.000000 0
+M  V30 19 N 5.0012 -3.7127  0.000000 0
+M  V30 20 C 4.2868 -0.0002  0.000000 0
+M  V30 21 O 5.0013 -0.4127  0.000000 0
+M  V30 22 N 5.7156 3.3  0.000000 0
+M  V30 23 C 5.7157 2.475  0.000000 0
+M  V30 24 O 6.4302 2.0625  0.000000 0
+M  V30 25 C 5.0012 2.0625  0.000000 0
+M  V30 26 C 5.0013 1.2374  0.000000 0
+M  V30 27 N 4.2868 0.8249  0.000000 0
+M  V30 28 C 5.7157 0.825  0.000000 0
+M  V30 29 O 6.4302 1.2376  0.000000 0
+M  V30 30 O 9.2882 -2.8874  0.000000 0
+M  V30 31 C 8.5738 -2.4749  0.000000 0
+M  V30 32 C 8.5737 -1.6499  0.000000 0
+M  V30 33 C 7.8592 -1.2375  0.000000 0
+M  V30 34 C 7.1448 -1.6499  0.000000 0
+M  V30 35 C 6.4303 -1.2374  0.000000 0
+M  V30 36 C 6.4303 -0.4125  0.000000 0
+M  V30 37 N 5.7158 0  0.000000 0
+M  V30 38 C 7.1448 0.0001  0.000000 0
+M  V30 39 O 7.8592 -0.4124  0.000000 0
+M  V30 40 C 7.1448 -2.4749  0.000000 0
+M  V30 41 C 7.8593 -2.8874  0.000000 0
+M  V30 42 N 10.0026 4.9502  0.000000 0
+M  V30 43 C 9.2881 4.5377  0.000000 0
+M  V30 44 N 8.5737 4.9501  0.000000 0
+M  V30 45 N 9.2882 3.7127  0.000000 0
+M  V30 46 C 8.5737 3.3002  0.000000 0
+M  V30 47 C 8.5737 2.4751  0.000000 0
+M  V30 48 C 7.8592 2.0627  0.000000 0
+M  V30 49 C 7.8592 1.2376  0.000000 0
+M  V30 50 N 7.1448 0.8251  0.000000 0
+M  V30 51 C 8.5737 0.8252  0.000000 0
+M  V30 52 O 9.2882 1.2377  0.000000 0
+M  V30 53 N 11.4315 -4.125  0.000000 0
+M  V30 54 C 10.717 -3.7125  0.000000 0
+M  V30 55 N 10.0026 -4.1249  0.000000 0
+M  V30 56 N 10.7171 -2.8875  0.000000 0
+M  V30 57 C 10.0026 -2.475  0.000000 0
+M  V30 58 C 10.0026 -1.6499  0.000000 0
+M  V30 59 C 9.2881 -1.2375  0.000000 0
+M  V30 60 C 9.2881 -0.4124  0.000000 0
+M  V30 61 N 8.5737 0.0001  0.000000 0
+M  V30 62 C 10.0026 0  0.000000 0
+M  V30 63 O 10.7171 -0.4125  0.000000 0
+M  V30 64 N 11.4314 3.3002  0.000000 0
+M  V30 65 C 11.4315 2.4752  0.000000 0
+M  V30 66 O 12.146 2.0627  0.000000 0
+M  V30 67 C 10.717 2.0627  0.000000 0
+M  V30 68 C 10.7171 1.2376  0.000000 0
+M  V30 69 N 10.0026 0.8251  0.000000 0
+M  V30 70 C 11.4315 0.8252  0.000000 0
+M  V30 71 O 12.146 1.2378  0.000000 0
+M  V30 72 C 12.8604 -2.4749  0.000000 0
+M  V30 73 C 12.8605 -1.6499  0.000000 0
+M  V30 74 C 13.575 -1.2374  0.000000 0
+M  V30 75 C 12.146 -1.2374  0.000000 0
+M  V30 76 C 12.1461 -0.4123  0.000000 0
+M  V30 77 N 11.4316 0.0002  0.000000 0
+M  V30 78 C 12.8605 0.0001  0.000000 0
+M  V30 79 O 13.575 -0.4125  0.000000 0
+M  V30 80 O 12.8606 0.8251 0.000000 0
+M  V30 END ATOM
+M  V30 BEGIN BOND
+M  V30 1 1 2 1 CFG=3
+M  V30 2 1 2 3
+M  V30 3 1 2 4
+M  V30 4 2 4 5
+M  V30 5 1 4 10
+M  V30 6 1 6 7
+M  V30 7 1 7 8
+M  V30 8 1 9 7
+M  V30 9 1 9 10 CFG=1
+M  V30 10 1 9 11
+M  V30 11 2 11 12
+M  V30 12 1 11 13
+M  V30 13 1 14 13
+M  V30 14 1 14 15 CFG=3
+M  V30 15 1 15 16
+M  V30 16 1 16 17
+M  V30 17 1 17 18
+M  V30 18 1 18 19
+M  V30 19 1 14 20
+M  V30 20 2 20 21
+M  V30 21 1 20 27
+M  V30 22 1 22 23
+M  V30 23 2 23 24
+M  V30 24 1 23 25
+M  V30 25 1 26 25 CFG=1
+M  V30 26 1 26 27
+M  V30 27 1 26 28
+M  V30 28 2 28 29
+M  V30 29 1 28 37
+M  V30 30 1 30 31
+M  V30 31 2 31 32
+M  V30 32 1 32 33
+M  V30 33 2 33 34
+M  V30 34 1 34 35
+M  V30 35 1 36 35 CFG=3
+M  V30 36 1 36 37
+M  V30 37 1 36 38
+M  V30 38 2 38 39
+M  V30 39 1 34 40
+M  V30 40 2 40 41
+M  V30 41 1 31 41
+M  V30 42 1 38 50
+M  V30 43 1 42 43
+M  V30 44 2 43 44
+M  V30 45 1 43 45
+M  V30 46 1 45 46
+M  V30 47 1 46 47
+M  V30 48 1 47 48
+M  V30 49 1 49 48 CFG=1
+M  V30 50 1 49 50
+M  V30 51 1 49 51
+M  V30 52 2 51 52
+M  V30 53 1 51 61
+M  V30 54 1 53 54
+M  V30 55 2 54 55
+M  V30 56 1 54 56
+M  V30 57 1 56 57
+M  V30 58 1 57 58
+M  V30 59 1 58 59
+M  V30 60 1 60 59 CFG=3
+M  V30 61 1 60 61
+M  V30 62 1 60 62
+M  V30 63 2 62 63
+M  V30 64 1 62 69
+M  V30 65 1 64 65
+M  V30 66 2 65 66
+M  V30 67 1 65 67
+M  V30 68 1 68 67 CFG=1
+M  V30 69 1 68 69
+M  V30 70 1 68 70
+M  V30 71 2 70 71
+M  V30 72 1 70 77
+M  V30 73 1 72 73
+M  V30 74 1 73 74
+M  V30 75 1 73 75
+M  V30 76 1 76 75 CFG=3
+M  V30 77 1 76 77
+M  V30 78 1 76 78
+M  V30 79 2 78 79
+M  V30 80 1 78 80
+M  V30 END BOND
+M  V30 END CTAB
+M  END"