npm - @datagrok/bio - Versions diffs - 2.4.18 → 2.4.23 - Mend

@datagrok/bio 2.4.18 → 2.4.23

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 (26) hide show

package/.eslintrc.json +2 -8
package/dist/864.js +1 -1
package/dist/864.js.map +1 -1
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/data/sample_FASTA_PT_activity.csv +100 -0
package/files/tests/to-atomic-level-dna-fasta-input.csv +11 -0
package/files/tests/to-atomic-level-dna-output.csv +15299 -0
package/files/tests/to-atomic-level-msa-output.csv +3594 -0
package/files/tests/to-atomic-level-msa-separator-input.csv +12 -0
package/files/tests/to-atomic-level-peptides-fasta-input.csv +65 -0
package/files/tests/to-atomic-level-peptides-output.csv +34901 -0
package/package.json +4 -4
package/src/demo/bio01-similarity-diversity.ts +15 -9
package/src/demo/bio01a-hierarchical-clustering-and-sequence-space.ts +18 -10
package/src/demo/bio01b-hierarchical-clustering-and-activity-cliffs.ts +16 -14
package/src/demo/bio03-atomic-level.ts +25 -3
package/src/demo/bio05-helm-msa-sequence-space.ts +10 -8
package/src/demo/utils.ts +0 -12
package/src/package-test.ts +2 -0
package/src/package.ts +18 -8
package/src/tests/converters-test.ts +24 -24
package/src/tests/mm-distance-tests.ts +138 -0
package/src/tests/to-atomic-level-tests.ts +187 -0

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

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+M  V30 END ATOM
+M  V30 BEGIN BOND
+M  V30 1 1 1 2
+M  V30 2 1 3 2
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+M  V30 30 1 29 30
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+M  V30 END BOND
+M  V30 END CTAB
+M  END
+"
+"
+Datagrok macromolecule handler
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+M  V30 END ATOM
+M  V30 BEGIN BOND
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+M  V30 82 1 81 82
+M  V30 83 1 82 83
+M  V30 84 1 84 83 CFG=1
+M  V30 85 1 84 85
+M  V30 86 1 84 86
+M  V30 87 2 86 87
+M  V30 88 1 86 99
+M  V30 89 1 88 89
+M  V30 90 1 89 90
+M  V30 91 2 89 91
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+M  V30 94 2 93 94
+M  V30 95 1 94 95
+M  V30 96 2 95 96
+M  V30 97 1 96 97
+M  V30 98 1 98 97 CFG=3
+M  V30 99 1 98 99
+M  V30 100 1 98 100
+M  V30 101 2 100 101
+M  V30 102 1 96 102
+M  V30 103 2 102 103
+M  V30 104 1 93 103
+M  V30 105 1 100 104
+M  V30 106 1 105 104 CFG=3
+M  V30 107 1 105 106
+M  V30 108 1 106 107
+M  V30 109 1 107 108
+M  V30 110 1 108 109
+M  V30 111 1 109 110
+M  V30 112 1 110 111
+M  V30 113 1 106 111
+M  V30 114 1 105 112
+M  V30 115 2 112 113
+M  V30 116 1 112 118
+M  V30 117 1 114 115
+M  V30 118 1 115 116
+M  V30 119 1 117 115
+M  V30 120 1 117 118 CFG=1
+M  V30 121 1 117 119
+M  V30 122 2 119 120
+M  V30 123 1 119 129
+M  V30 124 1 122 121 CFG=1
+M  V30 125 1 122 123
+M  V30 126 1 123 124
+M  V30 127 1 124 125
+M  V30 128 1 124 126
+M  V30 129 2 124 127
+M  V30 130 1 122 128
+M  V30 131 1 128 129 CFG=1
+M  V30 132 1 128 130
+M  V30 133 2 130 131
+M  V30 134 1 130 137
+M  V30 135 1 132 133
+M  V30 136 2 133 134
+M  V30 137 1 133 135
+M  V30 138 1 136 135 CFG=3
+M  V30 139 1 136 137
+M  V30 140 1 136 138
+M  V30 141 2 138 139
+M  V30 142 1 138 140
+M  V30 143 1 141 140
+M  V30 144 1 141 142 CFG=3
+M  V30 145 1 142 143
+M  V30 146 1 143 144
+M  V30 147 1 144 145
+M  V30 148 1 141 146
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+M  V30 150 1 146 152
+M  V30 151 1 149 148 CFG=1
+M  V30 152 1 149 150
+M  V30 153 1 149 151
+M  V30 154 1 151 152 CFG=1
+M  V30 155 1 151 153
+M  V30 156 2 153 154
+M  V30 157 1 153 162
+M  V30 158 1 155 156
+M  V30 159 2 156 157
+M  V30 160 1 157 158
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+M  V30 162 1 159 160
+M  V30 163 1 161 160 CFG=1
+M  V30 164 1 161 162
+M  V30 165 1 161 163
+M  V30 166 2 163 164
+M  V30 167 1 159 165
+M  V30 168 2 165 166
+M  V30 169 1 156 166
+M  V30 170 1 163 167
+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 160 163 0 0 0
+M  V30 BEGIN ATOM
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+M  V30 159 C 23.5781 3.7127  0.000000 0
+M  V30 160 O 22.8636 -0.0002 0.000000 0
+M  V30 END ATOM
+M  V30 BEGIN BOND
+M  V30 1 1 1 2
+M  V30 2 1 3 2
+M  V30 3 1 3 4 CFG=3
+M  V30 4 1 3 5
+M  V30 5 1 5 6 CFG=3
+M  V30 6 1 6 7
+M  V30 7 1 5 8
+M  V30 8 2 8 9
+M  V30 9 1 8 10
+M  V30 10 1 11 10
+M  V30 11 1 11 12 CFG=1
+M  V30 12 1 12 13
+M  V30 13 1 13 14
+M  V30 14 2 14 15
+M  V30 15 1 15 16
+M  V30 16 1 16 17
+M  V30 17 2 17 18
+M  V30 18 1 14 18
+M  V30 19 1 11 19
+M  V30 20 2 19 20
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+M  V30 22 1 21 22
+M  V30 23 1 22 23
+M  V30 24 1 23 24
+M  V30 25 1 24 25
+M  V30 26 1 25 26
+M  V30 27 1 26 27
+M  V30 28 1 27 28
+M  V30 29 1 29 28 CFG=3
+M  V30 30 1 29 30
+M  V30 31 1 29 31
+M  V30 32 2 31 32
+M  V30 33 1 31 39
+M  V30 34 1 33 34
+M  V30 35 1 34 35
+M  V30 36 1 35 36
+M  V30 37 1 36 37
+M  V30 38 1 38 37 CFG=1
+M  V30 39 1 38 39
+M  V30 40 1 38 40
+M  V30 41 2 40 41
+M  V30 42 1 40 46
+M  V30 43 1 43 42 CFG=1
+M  V30 44 1 43 44
+M  V30 45 1 43 45
+M  V30 46 1 45 46 CFG=3
+M  V30 47 1 45 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 52 53
+M  V30 54 1 53 54
+M  V30 55 1 54 55
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+M  V30 57 2 56 57
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+M  V30 59 1 59 58 CFG=3
+M  V30 60 1 59 60
+M  V30 61 1 60 61
+M  V30 62 1 61 62
+M  V30 63 1 61 63
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+M  V30 78 1 77 78
+M  V30 79 1 77 79
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+M  V30 92 1 91 92
+M  V30 93 1 91 93
+M  V30 94 2 93 94
+M  V30 95 1 89 95
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+M  V30 97 1 86 96
+M  V30 98 1 93 97
+M  V30 99 1 98 97 CFG=3
+M  V30 100 1 98 99
+M  V30 101 1 99 100
+M  V30 102 1 100 101
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+M  V30 104 1 102 103
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+M  V30 114 1 110 112
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+M  V30 116 1 112 122
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+M  V30 118 1 115 116
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+M  V30 121 1 117 119
+M  V30 122 2 117 120
+M  V30 123 1 115 121
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+M  V30 125 1 121 123
+M  V30 126 2 123 124
+M  V30 127 1 123 130
+M  V30 128 1 125 126
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+M  V30 130 1 126 128
+M  V30 131 1 129 128 CFG=3
+M  V30 132 1 129 130
+M  V30 133 1 129 131
+M  V30 134 2 131 132
+M  V30 135 1 131 133
+M  V30 136 1 134 133
+M  V30 137 1 134 135 CFG=3
+M  V30 138 1 135 136
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+M  V30 148 1 144 146
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+M  V30 151 1 148 149
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+M  V30 157 1 154 155
+M  V30 158 1 154 156
+M  V30 159 2 156 157
+M  V30 160 1 152 158
+M  V30 161 2 158 159
+M  V30 162 1 149 159
+M  V30 163 1 156 160
+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 159 163 0 0 0
+M  V30 BEGIN ATOM
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+M  V30 159 O 22.8636 -0.0005 0.000000 0
+M  V30 END ATOM
+M  V30 BEGIN BOND
+M  V30 1 1 1 2
+M  V30 2 1 3 2
+M  V30 3 1 3 4 CFG=3
+M  V30 4 1 3 5
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+M  V30 6 1 6 7
+M  V30 7 1 5 8
+M  V30 8 2 8 9
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+M  V30 12 1 12 13
+M  V30 13 1 13 14
+M  V30 14 2 14 15
+M  V30 15 1 15 16
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+M  V30 17 2 17 18
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+M  V30 30 1 29 30
+M  V30 31 1 29 31
+M  V30 32 2 31 32
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+M  V30 38 1 37 38
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+M  V30 118 1 115 116
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+M  V30 END BOND
+M  V30 END CTAB
+M  END
+"
+"
+Datagrok macromolecule handler
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+M  V30 END ATOM
+M  V30 BEGIN BOND
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+M  V30 65 1 64 65 CFG=3
+M  V30 66 1 64 66
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+M  V30 68 1 66 77
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+M  V30 71 1 70 71
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+M  V30 75 1 74 75
+M  V30 76 1 76 75 CFG=1
+M  V30 77 1 76 77
+M  V30 78 1 76 78
+M  V30 79 2 78 79
+M  V30 80 1 78 89
+M  V30 81 1 80 81
+M  V30 82 1 81 82
+M  V30 83 1 82 83
+M  V30 84 2 83 84
+M  V30 85 1 84 85
+M  V30 86 2 85 86
+M  V30 87 1 86 87
+M  V30 88 1 88 87 CFG=1
+M  V30 89 1 88 89
+M  V30 90 1 88 90
+M  V30 91 2 90 91
+M  V30 92 1 86 92
+M  V30 93 2 92 93
+M  V30 94 1 83 93
+M  V30 95 1 90 94
+M  V30 96 1 95 94
+M  V30 97 1 95 96 CFG=1
+M  V30 98 1 96 97
+M  V30 99 2 97 98
+M  V30 100 1 98 99
+M  V30 101 2 99 100
+M  V30 102 1 100 101
+M  V30 103 1 101 102
+M  V30 104 1 102 103
+M  V30 105 2 103 104
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+M  V30 111 1 100 109
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+M  V30 115 2 111 112
+M  V30 116 1 111 117
+M  V30 117 1 113 114
+M  V30 118 1 114 115
+M  V30 119 1 116 114
+M  V30 120 1 116 117 CFG=1
+M  V30 121 1 116 118
+M  V30 122 2 118 119
+M  V30 123 1 118 120
+M  V30 124 1 121 120
+M  V30 125 1 121 122 CFG=1
+M  V30 126 1 122 123
+M  V30 127 1 123 124
+M  V30 128 1 124 125
+M  V30 129 2 124 126
+M  V30 130 1 121 127
+M  V30 131 2 127 128
+M  V30 132 1 127 134
+M  V30 133 1 129 130
+M  V30 134 2 130 131
+M  V30 135 1 130 132
+M  V30 136 1 133 132 CFG=3
+M  V30 137 1 133 134
+M  V30 138 1 133 135
+M  V30 139 2 135 136
+M  V30 140 1 135 141
+M  V30 141 1 137 138
+M  V30 142 1 138 139
+M  V30 143 1 140 138
+M  V30 144 1 140 141 CFG=3
+M  V30 145 1 140 142
+M  V30 146 2 142 143
+M  V30 147 1 142 151
+M  V30 148 1 144 145
+M  V30 149 2 145 146
+M  V30 150 1 146 147
+M  V30 151 2 147 148
+M  V30 152 1 148 149
+M  V30 153 1 150 149 CFG=3
+M  V30 154 1 150 151
+M  V30 155 1 150 152
+M  V30 156 2 152 153
+M  V30 157 1 148 154
+M  V30 158 2 154 155
+M  V30 159 1 145 155
+M  V30 160 1 152 156
+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 143 146 0 0 0
+M  V30 BEGIN ATOM
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+M  V30 61 O 10.0027 -3.2998  0.000000 0
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+M  V30 65 N 8.5737 0.0002  0.000000 0
+M  V30 66 C 10.0027 0.0003  0.000000 0
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+M  V30 82 O 15.0041 -2.8871  0.000000 0
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+M  V30 88 C 12.1462 -0.4122  0.000000 0
+M  V30 89 N 11.4317 0.0003  0.000000 0
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+M  V30 111 C 17.5396 5.4234  0.000000 0
+M  V30 112 O 18.2541 5.8359  0.000000 0 RGROUPS=(1 1)
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+M  V30 114 C 17.5396 2.9484  0.000000 0
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+M  V30 142 C 22.5411 -0.7642  0.000000 0
+M  V30 143 O 21.8266 2.9483 0.000000 0
+M  V30 END ATOM
+M  V30 BEGIN BOND
+M  V30 1 1 1 2
+M  V30 2 1 3 2
+M  V30 3 1 3 4 CFG=3
+M  V30 4 1 3 5
+M  V30 5 1 5 6 CFG=3
+M  V30 6 1 6 7
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+M  V30 8 2 8 9
+M  V30 9 1 8 10
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+M  V30 11 1 11 12 CFG=1
+M  V30 12 1 12 13
+M  V30 13 1 13 14
+M  V30 14 2 14 15
+M  V30 15 1 15 16
+M  V30 16 1 16 17
+M  V30 17 2 17 18
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+M  V30 23 1 22 23
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+M  V30 25 1 24 25
+M  V30 26 1 25 26
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+M  V30 28 1 27 28
+M  V30 29 1 29 28 CFG=3
+M  V30 30 1 29 30
+M  V30 31 1 29 31
+M  V30 32 2 31 32
+M  V30 33 1 31 38
+M  V30 34 1 33 34
+M  V30 35 2 34 35
+M  V30 36 1 34 36
+M  V30 37 1 37 36 CFG=1
+M  V30 38 1 37 38
+M  V30 39 1 37 39
+M  V30 40 2 39 40
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+M  V30 43 1 42 43
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+M  V30 46 1 44 46
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+M  V30 51 1 50 51
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+M  V30 66 1 64 66
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+M  V30 74 1 73 74
+M  V30 75 1 74 75
+M  V30 76 1 76 75 CFG=1
+M  V30 77 1 76 77
+M  V30 78 1 76 78
+M  V30 79 2 78 79
+M  V30 80 1 78 89
+M  V30 81 1 80 81
+M  V30 82 1 81 82
+M  V30 83 1 82 83
+M  V30 84 2 83 84
+M  V30 85 1 84 85
+M  V30 86 2 85 86
+M  V30 87 1 86 87
+M  V30 88 1 88 87 CFG=1
+M  V30 89 1 88 89
+M  V30 90 1 88 90
+M  V30 91 2 90 91
+M  V30 92 1 86 92
+M  V30 93 2 92 93
+M  V30 94 1 83 93
+M  V30 95 1 90 94
+M  V30 96 1 94 95
+M  V30 97 1 95 96
+M  V30 98 1 97 96
+M  V30 99 1 97 94
+M  V30 100 1 97 98 CFG=1
+M  V30 101 2 98 99
+M  V30 102 1 98 104
+M  V30 103 1 100 101
+M  V30 104 1 101 102
+M  V30 105 1 103 101
+M  V30 106 1 103 104 CFG=1
+M  V30 107 1 103 105
+M  V30 108 2 105 106
+M  V30 109 1 105 107
+M  V30 110 1 108 107
+M  V30 111 1 108 109 CFG=1
+M  V30 112 1 109 110
+M  V30 113 1 110 111
+M  V30 114 1 111 112
+M  V30 115 2 111 113
+M  V30 116 1 108 114
+M  V30 117 2 114 115
+M  V30 118 1 114 121
+M  V30 119 1 116 117
+M  V30 120 2 117 118
+M  V30 121 1 117 119
+M  V30 122 1 120 119 CFG=3
+M  V30 123 1 120 121
+M  V30 124 1 120 122
+M  V30 125 2 122 123
+M  V30 126 1 122 128
+M  V30 127 1 124 125
+M  V30 128 1 125 126
+M  V30 129 1 127 125
+M  V30 130 1 127 128 CFG=3
+M  V30 131 1 127 129
+M  V30 132 2 129 130
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+M  V30 134 1 131 132
+M  V30 135 2 132 133
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+M  V30 138 1 135 136
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+M  V30 140 1 137 138
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+M  V30 142 2 139 140
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+M  V30 145 1 132 142
+M  V30 146 1 139 143
+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 147 149 0 0 0
+M  V30 BEGIN ATOM
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+M  V30 14 C 2.8579 3.2999  0.000000 0
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+M  V30 END ATOM
+M  V30 BEGIN BOND
+M  V30 1 1 1 2
+M  V30 2 1 3 2
+M  V30 3 1 3 4 CFG=3
+M  V30 4 1 3 5
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+M  V30 6 1 6 7
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+M  V30 8 2 8 9
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+M  V30 12 1 12 13
+M  V30 13 1 13 14
+M  V30 14 2 14 15
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+M  V30 30 1 29 30
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+M  V30 32 2 31 32
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+M  V30 35 2 34 35
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+M  V30 38 1 37 38
+M  V30 39 1 37 39
+M  V30 40 2 39 40
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+M  V30 99 1 97 98
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+M  V30 110 1 107 109
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+M  V30 115 1 113 114
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+M  V30 END BOND
+M  V30 END CTAB
+M  END
+"
+"
+Datagrok macromolecule handler
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+M  V30 BEGIN CTAB
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+M  V30 BEGIN ATOM
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+M  V30 END ATOM
+M  V30 BEGIN BOND
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+M  V30 4 1 3 5
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+M  V30 6 1 6 7
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+M  V30 12 1 12 13
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+M  V30 30 1 29 30
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+M  V30 66 1 64 66
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+M  V30 148 1 144 145
+M  V30 149 1 146 145 CFG=1
+M  V30 150 1 146 147
+M  V30 151 1 146 148
+M  V30 152 2 148 149
+M  V30 153 1 144 150
+M  V30 154 2 150 151
+M  V30 155 1 141 151
+M  V30 156 1 148 152
+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 150 152 0 0 0
+M  V30 BEGIN ATOM
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+M  V30 3 C 0.7145 -1.2376  0.000000 0
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+M  V30 6 N 0 0  0.000000 0
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+M  V30 11 C 2.1434 1.2375  0.000000 0
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+M  V30 14 C 2.8579 3.2999  0.000000 0
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+M  V30 17 C 2.4454 4.5695  0.000000 0
+M  V30 18 N 2.1904 3.7849  0.000000 0
+M  V30 19 C 2.8579 0.8249  0.000000 0
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+M  V30 23 C 5.7155 -4.1251  0.000000 0
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+M  V30 30 N 2.8578 0  0.000000 0
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+M  V30 42 C 6.4303 -1.2373  0.000000 0
+M  V30 43 O 5.7159 -1.6499  0.000000 0
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+M  V30 51 C 8.5737 2.4752  0.000000 0
+M  V30 52 C 8.5737 3.3003  0.000000 0
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+M  V30 55 C 8.5737 0.8253  0.000000 0
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+M  V30 57 C 8.5738 -1.6498  0.000000 0
+M  V30 58 C 9.2882 -1.2372  0.000000 0
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+M  V30 60 P 10.0027 -2.4747  0.000000 0
+M  V30 61 O 10.0027 -3.2998  0.000000 0
+M  V30 62 O 9.1777 -2.4747  0.000000 0
+M  V30 63 O 10.8277 -2.4747  0.000000 0
+M  V30 64 C 9.2882 -0.4123  0.000000 0
+M  V30 65 N 8.5737 0.0002  0.000000 0
+M  V30 66 C 10.0027 0.0003  0.000000 0
+M  V30 67 O 10.7171 -0.4122  0.000000 0
+M  V30 68 C 13.5748 6.1879  0.000000 0
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+M  V30 70 C 12.8604 4.9504  0.000000 0
+M  V30 71 C 12.146 4.5378  0.000000 0
+M  V30 72 C 12.146 3.7129  0.000000 0
+M  V30 73 C 11.4316 3.3003  0.000000 0
+M  V30 74 C 11.4316 2.4753  0.000000 0
+M  V30 75 C 10.7171 2.0628  0.000000 0
+M  V30 76 C 10.7172 1.2377  0.000000 0
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+M  V30 78 C 11.4317 0.8253  0.000000 0
+M  V30 79 O 12.1461 1.2379  0.000000 0
+M  V30 80 C 13.5753 -2.8871  0.000000 0
+M  V30 81 S 12.8608 -2.4747  0.000000 0
+M  V30 82 C 12.8608 -1.6497  0.000000 0
+M  V30 83 C 12.1463 -1.2372  0.000000 0
+M  V30 84 C 12.1462 -0.4122  0.000000 0
+M  V30 85 N 11.4317 0.0003  0.000000 0
+M  V30 86 C 11.4316 0.8253  0.000000 0
+M  V30 87 C 12.8607 0.0003  0.000000 0
+M  V30 88 O 13.5752 -0.4122  0.000000 0
+M  V30 89 N 12.8607 0.8254  0.000000 0
+M  V30 90 C 13.5752 1.2379  0.000000 0
+M  V30 91 C 13.5752 2.0629  0.000000 0
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+M  V30 93 C 14.2896 3.3004  0.000000 0
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+M  V30 97 C 14.2896 0.8254  0.000000 0
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+M  V30 102 C 15.0041 -0.4121  0.000000 0
+M  V30 103 N 14.2896 0.0004  0.000000 0
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+M  V30 110 C 17.1476 3.3005  0.000000 0
+M  V30 111 O 17.8621 3.713  0.000000 0 RGROUPS=(1 1)
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+M  V30 113 C 17.1476 0.8255  0.000000 0
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+M  V30 126 C 20.0056 2.4754  0.000000 0
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+M  V30 135 N 20.0056 0.0004  0.000000 0
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+M  V30 141 C 23.578 2.063  0.000000 0
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+M  V30 143 C 22.1491 2.0629  0.000000 0
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+M  V30 145 N 21.4346 0.8255  0.000000 0
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+M  V30 148 C 22.8636 3.3004  0.000000 0
+M  V30 149 C 23.5781 3.7129  0.000000 0
+M  V30 150 O 22.8636 -0.0004 0.000000 0
+M  V30 END ATOM
+M  V30 BEGIN BOND
+M  V30 1 1 1 2
+M  V30 2 1 3 2
+M  V30 3 1 3 4 CFG=3
+M  V30 4 1 3 5
+M  V30 5 1 5 6 CFG=3
+M  V30 6 1 6 7
+M  V30 7 1 5 8
+M  V30 8 2 8 9
+M  V30 9 1 8 10
+M  V30 10 1 11 10
+M  V30 11 1 11 12 CFG=1
+M  V30 12 1 12 13
+M  V30 13 1 13 14
+M  V30 14 2 14 15
+M  V30 15 1 15 16
+M  V30 16 1 16 17
+M  V30 17 2 17 18
+M  V30 18 1 14 18
+M  V30 19 1 11 19
+M  V30 20 2 19 20
+M  V30 21 1 19 30
+M  V30 22 1 21 22
+M  V30 23 1 22 23
+M  V30 24 1 23 24
+M  V30 25 1 24 25
+M  V30 26 1 25 26
+M  V30 27 1 26 27
+M  V30 28 1 27 28
+M  V30 29 1 29 28 CFG=3
+M  V30 30 1 29 30
+M  V30 31 1 29 31
+M  V30 32 2 31 32
+M  V30 33 1 31 38
+M  V30 34 1 33 34
+M  V30 35 2 34 35
+M  V30 36 1 34 36
+M  V30 37 1 37 36 CFG=1
+M  V30 38 1 37 38
+M  V30 39 1 37 39
+M  V30 40 2 39 40
+M  V30 41 1 39 45
+M  V30 42 1 42 41 CFG=1
+M  V30 43 1 42 43
+M  V30 44 1 42 44
+M  V30 45 1 44 45 CFG=3
+M  V30 46 1 44 46
+M  V30 47 2 46 47
+M  V30 48 1 46 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 65
+M  V30 58 1 58 57 CFG=3
+M  V30 59 1 58 59
+M  V30 60 1 59 60
+M  V30 61 1 60 61
+M  V30 62 1 60 62
+M  V30 63 2 60 63
+M  V30 64 1 58 64
+M  V30 65 1 64 65 CFG=3
+M  V30 66 1 64 66
+M  V30 67 2 66 67
+M  V30 68 1 66 77
+M  V30 69 1 68 69
+M  V30 70 1 69 70
+M  V30 71 1 70 71
+M  V30 72 1 71 72
+M  V30 73 1 72 73
+M  V30 74 1 73 74
+M  V30 75 1 74 75
+M  V30 76 1 76 75 CFG=1
+M  V30 77 1 76 77
+M  V30 78 1 76 78
+M  V30 79 2 78 79
+M  V30 80 1 78 85
+M  V30 81 1 80 81
+M  V30 82 1 81 82
+M  V30 83 1 82 83
+M  V30 84 1 84 83 CFG=3
+M  V30 85 1 84 85
+M  V30 86 1 85 86
+M  V30 87 1 84 87
+M  V30 88 2 87 88
+M  V30 89 1 87 89
+M  V30 90 1 90 89 CFG=3
+M  V30 91 1 90 91
+M  V30 92 1 91 92
+M  V30 93 1 92 93
+M  V30 94 1 93 94
+M  V30 95 1 94 95
+M  V30 96 1 95 96
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+M  V30 98 1 90 97
+M  V30 99 2 97 98
+M  V30 100 1 97 103
+M  V30 101 1 99 100
+M  V30 102 1 100 101
+M  V30 103 1 102 100
+M  V30 104 1 102 103 CFG=1
+M  V30 105 1 102 104
+M  V30 106 2 104 105
+M  V30 107 1 104 106
+M  V30 108 1 107 106
+M  V30 109 1 107 108 CFG=1
+M  V30 110 1 108 109
+M  V30 111 1 109 110
+M  V30 112 1 110 111
+M  V30 113 2 110 112
+M  V30 114 1 107 113
+M  V30 115 2 113 114
+M  V30 116 1 113 120
+M  V30 117 1 115 116
+M  V30 118 2 116 117
+M  V30 119 1 116 118
+M  V30 120 1 119 118 CFG=3
+M  V30 121 1 119 120
+M  V30 122 1 119 121
+M  V30 123 2 121 122
+M  V30 124 1 121 123
+M  V30 125 1 124 123
+M  V30 126 1 124 125 CFG=3
+M  V30 127 1 125 126
+M  V30 128 1 126 127
+M  V30 129 1 127 128
+M  V30 130 1 124 129
+M  V30 131 2 129 130
+M  V30 132 1 129 135
+M  V30 133 1 132 131 CFG=1
+M  V30 134 1 132 133
+M  V30 135 1 132 134
+M  V30 136 1 134 135 CFG=1
+M  V30 137 1 134 136
+M  V30 138 2 136 137
+M  V30 139 1 136 145
+M  V30 140 1 138 139
+M  V30 141 2 139 140
+M  V30 142 1 140 141
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+M  V30 146 1 144 145
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+M  V30 148 2 146 147
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+M  V30 151 1 139 149
+M  V30 152 1 146 150
+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 155 159 0 0 0
+M  V30 BEGIN ATOM
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+M  V30 6 N 0 0  0.000000 0
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+M  V30 11 C 2.1434 1.2375  0.000000 0
+M  V30 12 C 2.1434 2.0625  0.000000 0
+M  V30 13 C 2.8579 2.475  0.000000 0
+M  V30 14 C 2.8579 3.2999  0.000000 0
+M  V30 15 C 3.5253 3.7849  0.000000 0
+M  V30 16 N 3.2704 4.5695  0.000000 0
+M  V30 17 C 2.4454 4.5695  0.000000 0
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+M  V30 66 C 10.0027 0.0003  0.000000 0
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+M  V30 115 C 17.3423 3.0524  0.000000 0
+M  V30 116 O 18.0568 3.4649  0.000000 0 RGROUPS=(1 1)
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+M  V30 118 C 17.3423 0.5774  0.000000 0
+M  V30 119 O 18.0568 0.9899  0.000000 0
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+M  V30 126 C 18.7712 -0.2477  0.000000 0
+M  V30 127 O 19.4857 -0.6603  0.000000 0
+M  V30 128 N 18.7713 0.5773  0.000000 0
+M  V30 129 C 19.4858 0.9898  0.000000 0
+M  V30 130 C 19.4858 1.8148  0.000000 0
+M  V30 131 C 20.2003 2.2273  0.000000 0
+M  V30 132 C 20.2003 3.0523  0.000000 0
+M  V30 133 N 20.9148 3.4648  0.000000 0
+M  V30 134 C 20.2003 0.5773  0.000000 0
+M  V30 135 O 20.9148 0.9898  0.000000 0
+M  V30 136 C 21.6293 -1.8976  0.000000 0
+M  V30 137 C 20.9148 -1.4851  0.000000 0
+M  V30 138 O 20.2004 -1.8977  0.000000 0
+M  V30 139 C 20.9148 -0.6602  0.000000 0
+M  V30 140 N 20.2003 -0.2477  0.000000 0
+M  V30 141 C 21.6293 -0.2476  0.000000 0
+M  V30 142 O 22.3437 -0.6601  0.000000 0
+M  V30 143 C 25.2017 3.4648  0.000000 0
+M  V30 144 C 24.4873 3.0523  0.000000 0
+M  V30 145 C 24.4872 2.2273  0.000000 0
+M  V30 146 C 23.7727 1.8149  0.000000 0
+M  V30 147 C 23.0583 2.2273  0.000000 0
+M  V30 148 C 22.3438 1.8148  0.000000 0
+M  V30 149 C 22.3438 0.9899  0.000000 0
+M  V30 150 N 21.6293 0.5774  0.000000 0
+M  V30 151 C 23.0583 0.5773  0.000000 0
+M  V30 152 O 23.7727 0.9898  0.000000 0
+M  V30 153 C 23.0583 3.0523  0.000000 0
+M  V30 154 C 23.7728 3.4648  0.000000 0
+M  V30 155 O 23.0583 0.2477 0.000000 0
+M  V30 END ATOM
+M  V30 BEGIN BOND
+M  V30 1 1 1 2
+M  V30 2 1 3 2
+M  V30 3 1 3 4 CFG=3
+M  V30 4 1 3 5
+M  V30 5 1 5 6 CFG=3
+M  V30 6 1 6 7
+M  V30 7 1 5 8
+M  V30 8 2 8 9
+M  V30 9 1 8 10
+M  V30 10 1 11 10
+M  V30 11 1 11 12 CFG=1
+M  V30 12 1 12 13
+M  V30 13 1 13 14
+M  V30 14 2 14 15
+M  V30 15 1 15 16
+M  V30 16 1 16 17
+M  V30 17 2 17 18
+M  V30 18 1 14 18
+M  V30 19 1 11 19
+M  V30 20 2 19 20
+M  V30 21 1 19 30
+M  V30 22 1 21 22
+M  V30 23 1 22 23
+M  V30 24 1 23 24
+M  V30 25 1 24 25
+M  V30 26 1 25 26
+M  V30 27 1 26 27
+M  V30 28 1 27 28
+M  V30 29 1 29 28 CFG=3
+M  V30 30 1 29 30
+M  V30 31 1 29 31
+M  V30 32 2 31 32
+M  V30 33 1 31 38
+M  V30 34 1 33 34
+M  V30 35 2 34 35
+M  V30 36 1 34 36
+M  V30 37 1 37 36 CFG=1
+M  V30 38 1 37 38
+M  V30 39 1 37 39
+M  V30 40 2 39 40
+M  V30 41 1 39 45
+M  V30 42 1 42 41 CFG=1
+M  V30 43 1 42 43
+M  V30 44 1 42 44
+M  V30 45 1 44 45 CFG=3
+M  V30 46 1 44 46
+M  V30 47 2 46 47
+M  V30 48 1 46 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 65
+M  V30 58 1 58 57 CFG=3
+M  V30 59 1 58 59
+M  V30 60 1 59 60
+M  V30 61 1 60 61
+M  V30 62 1 60 62
+M  V30 63 2 60 63
+M  V30 64 1 58 64
+M  V30 65 1 64 65 CFG=3
+M  V30 66 1 64 66
+M  V30 67 2 66 67
+M  V30 68 1 66 77
+M  V30 69 1 68 69
+M  V30 70 1 69 70
+M  V30 71 1 70 71
+M  V30 72 1 71 72
+M  V30 73 1 72 73
+M  V30 74 1 73 74
+M  V30 75 1 74 75
+M  V30 76 1 76 75 CFG=1
+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 81 1 81 80
+M  V30 82 1 81 82 CFG=3
+M  V30 83 1 82 83
+M  V30 84 1 83 84
+M  V30 85 1 84 85
+M  V30 86 1 86 85 CFG=3
+M  V30 87 1 81 86
+M  V30 88 1 86 87
+M  V30 89 1 88 87
+M  V30 90 1 88 80
+M  V30 91 1 88 89 CFG=3
+M  V30 92 2 89 90
+M  V30 93 1 89 99
+M  V30 94 1 91 92
+M  V30 95 1 92 93
+M  V30 96 2 93 94
+M  V30 97 1 94 95
+M  V30 98 2 95 96
+M  V30 99 1 97 96
+M  V30 100 2 97 98 CFG=1
+M  V30 101 1 98 99
+M  V30 102 1 98 100
+M  V30 103 2 100 101
+M  V30 104 1 96 102
+M  V30 105 2 102 103
+M  V30 106 1 93 103
+M  V30 107 1 100 108
+M  V30 108 1 104 105
+M  V30 109 1 105 106
+M  V30 110 1 107 105
+M  V30 111 1 107 108 CFG=1
+M  V30 112 1 107 109
+M  V30 113 2 109 110
+M  V30 114 1 109 111
+M  V30 115 1 112 111
+M  V30 116 1 112 113 CFG=1
+M  V30 117 1 113 114
+M  V30 118 1 114 115
+M  V30 119 1 115 116
+M  V30 120 2 115 117
+M  V30 121 1 112 118
+M  V30 122 2 118 119
+M  V30 123 1 118 125
+M  V30 124 1 120 121
+M  V30 125 2 121 122
+M  V30 126 1 121 123
+M  V30 127 1 124 123 CFG=3
+M  V30 128 1 124 125
+M  V30 129 1 124 126
+M  V30 130 2 126 127
+M  V30 131 1 126 128
+M  V30 132 1 129 128
+M  V30 133 1 129 130 CFG=3
+M  V30 134 1 130 131
+M  V30 135 1 131 132
+M  V30 136 1 132 133
+M  V30 137 1 129 134
+M  V30 138 2 134 135
+M  V30 139 1 134 140
+M  V30 140 1 137 136 CFG=1
+M  V30 141 1 137 138
+M  V30 142 1 137 139
+M  V30 143 1 139 140 CFG=1
+M  V30 144 1 139 141
+M  V30 145 2 141 142
+M  V30 146 1 141 150
+M  V30 147 1 143 144
+M  V30 148 2 144 145
+M  V30 149 1 145 146
+M  V30 150 2 146 147
+M  V30 151 1 147 148
+M  V30 152 1 149 148 CFG=1
+M  V30 153 1 149 150
+M  V30 154 1 149 151
+M  V30 155 2 151 152
+M  V30 156 1 147 153
+M  V30 157 2 153 154
+M  V30 158 1 144 154
+M  V30 159 1 151 155
+M  V30 END BOND
+M  V30 END CTAB
+M  END
+"