|
0
|
1 3037
|
|
|
2 -OEChem-08231108593D
|
|
|
3
|
|
|
4 27 28 0 0 0 0 0 0 0999 V2000
|
|
|
5 -4.8550 1.3401 0.2120 Cl 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
6 4.8529 -1.3406 0.2121 Cl 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
7 -0.1809 -2.1668 -0.3789 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
8 0.1788 2.1664 -0.3787 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
9 -0.0011 -0.0002 1.4744 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
10 -1.2222 -0.2738 0.6597 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
11 1.2377 0.2772 0.6480 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
12 -1.2586 -1.3462 -0.2316 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
13 1.2565 1.3457 -0.2314 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
14 -2.3343 0.5568 0.7972 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
15 2.3322 -0.5574 0.7972 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
16 -2.4069 -1.5879 -0.9855 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
17 2.4048 1.5875 -0.9852 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
18 -3.4827 0.3152 0.0433 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
19 3.4807 -0.3156 0.0435 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
20 -3.5190 -0.7571 -0.8481 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
21 3.5170 0.7568 -0.8478 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
22 -0.1548 0.8649 2.1342 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
23 0.1601 -0.8435 2.1593 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
24 -2.3089 1.3938 1.4913 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
25 2.3053 -1.3909 1.4943 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
26 -2.4415 -2.4213 -1.6818 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
27 2.4469 2.4191 -1.6835 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
28 -4.4070 -0.9574 -1.4422 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
29 4.4050 0.9570 -1.4418 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
30 0.2961 -2.2262 0.4641 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
31 0.3872 2.8487 -1.0397 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
32 1 14 1 0 0 0 0
|
|
|
33 2 15 1 0 0 0 0
|
|
|
34 3 8 1 0 0 0 0
|
|
|
35 3 26 1 0 0 0 0
|
|
|
36 4 9 1 0 0 0 0
|
|
|
37 4 27 1 0 0 0 0
|
|
|
38 5 6 1 0 0 0 0
|
|
|
39 5 7 1 0 0 0 0
|
|
|
40 5 18 1 0 0 0 0
|
|
|
41 5 19 1 0 0 0 0
|
|
|
42 6 8 2 0 0 0 0
|
|
|
43 6 10 1 0 0 0 0
|
|
|
44 7 9 2 0 0 0 0
|
|
|
45 7 11 1 0 0 0 0
|
|
|
46 8 12 1 0 0 0 0
|
|
|
47 9 13 1 0 0 0 0
|
|
|
48 10 14 2 0 0 0 0
|
|
|
49 10 20 1 0 0 0 0
|
|
|
50 11 15 2 0 0 0 0
|
|
|
51 11 21 1 0 0 0 0
|
|
|
52 12 16 2 0 0 0 0
|
|
|
53 12 22 1 0 0 0 0
|
|
|
54 13 17 2 0 0 0 0
|
|
|
55 13 23 1 0 0 0 0
|
|
|
56 14 16 1 0 0 0 0
|
|
|
57 15 17 1 0 0 0 0
|
|
|
58 16 24 1 0 0 0 0
|
|
|
59 17 25 1 0 0 0 0
|
|
|
60 M END
|
|
|
61 > <PUBCHEM_COMPOUND_CID>
|
|
|
62 3037
|
|
|
63
|
|
|
64 > <PUBCHEM_CONFORMER_RMSD>
|
|
|
65 0.6
|
|
|
66
|
|
|
67 > <PUBCHEM_CONFORMER_DIVERSEORDER>
|
|
|
68 8
|
|
|
69 10
|
|
|
70 12
|
|
|
71 1
|
|
|
72 7
|
|
|
73 5
|
|
|
74 11
|
|
|
75 3
|
|
|
76 6
|
|
|
77 9
|
|
|
78 4
|
|
|
79 2
|
|
|
80
|
|
|
81 > <PUBCHEM_MMFF94_PARTIAL_CHARGES>
|
|
|
82 25
|
|
|
83 1 -0.18
|
|
|
84 10 -0.15
|
|
|
85 11 -0.15
|
|
|
86 12 -0.15
|
|
|
87 13 -0.15
|
|
|
88 14 0.18
|
|
|
89 15 0.18
|
|
|
90 16 -0.15
|
|
|
91 17 -0.15
|
|
|
92 2 -0.18
|
|
|
93 20 0.15
|
|
|
94 21 0.15
|
|
|
95 22 0.15
|
|
|
96 23 0.15
|
|
|
97 24 0.15
|
|
|
98 25 0.15
|
|
|
99 26 0.45
|
|
|
100 27 0.45
|
|
|
101 3 -0.53
|
|
|
102 4 -0.53
|
|
|
103 5 0.29
|
|
|
104 6 -0.14
|
|
|
105 7 -0.14
|
|
|
106 8 0.08
|
|
|
107 9 0.08
|
|
|
108
|
|
|
109 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
|
|
|
110 2
|
|
|
111
|
|
|
112 > <PUBCHEM_PHARMACOPHORE_FEATURES>
|
|
|
113 4
|
|
|
114 1 3 donor
|
|
|
115 1 4 donor
|
|
|
116 6 6 8 10 12 14 16 rings
|
|
|
117 6 7 9 11 13 15 17 rings
|
|
|
118
|
|
|
119 > <PUBCHEM_HEAVY_ATOM_COUNT>
|
|
|
120 17
|
|
|
121
|
|
|
122 > <PUBCHEM_ATOM_DEF_STEREO_COUNT>
|
|
|
123 0
|
|
|
124
|
|
|
125 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
|
|
|
126 0
|
|
|
127
|
|
|
128 > <PUBCHEM_BOND_DEF_STEREO_COUNT>
|
|
|
129 0
|
|
|
130
|
|
|
131 > <PUBCHEM_BOND_UDEF_STEREO_COUNT>
|
|
|
132 0
|
|
|
133
|
|
|
134 > <PUBCHEM_ISOTOPIC_ATOM_COUNT>
|
|
|
135 0
|
|
|
136
|
|
|
137 > <PUBCHEM_COMPONENT_COUNT>
|
|
|
138 1
|
|
|
139
|
|
|
140 > <PUBCHEM_CACTVS_TAUTO_COUNT>
|
|
|
141 5
|
|
|
142
|
|
|
143 > <PUBCHEM_CONFORMER_ID>
|
|
|
144 00000BDD00000008
|
|
|
145
|
|
|
146 > <PUBCHEM_MMFF94_ENERGY>
|
|
|
147 44.6858
|
|
|
148
|
|
|
149 > <PUBCHEM_FEATURE_SELFOVERLAP>
|
|
|
150 20.297
|
|
|
151
|
|
|
152 > <PUBCHEM_SHAPE_FINGERPRINT>
|
|
|
153 10062212 137 18261117369936506423
|
|
|
154 104564 63 17986963035811110412
|
|
|
155 11458722 120 18339359768245870841
|
|
|
156 11471102 22 5472872458301843344
|
|
|
157 11578080 2 18190204380446433792
|
|
|
158 116883 192 18265608969609498196
|
|
|
159 12236239 1 18410856576819659107
|
|
|
160 12592029 89 18338223951597366363
|
|
|
161 13549 16 18410575084668353682
|
|
|
162 13693222 15 6555421915516066822
|
|
|
163 13764800 53 14189033175566991199
|
|
|
164 14115302 16 18186237320680093898
|
|
|
165 14341114 328 10087642619424135543
|
|
|
166 14787075 74 9511159855286719151
|
|
|
167 14993402 34 18410855451538227223
|
|
|
168 15099037 51 18340768233908588503
|
|
|
169 15207287 21 15719111361650760302
|
|
|
170 15375358 24 15647053767618106914
|
|
|
171 15775835 57 18272650117329930317
|
|
|
172 16945 1 17906452130063974618
|
|
|
173 17834072 14 15936410035134206066
|
|
|
174 18186145 218 17132117918276567720
|
|
|
175 19422 9 18271525295227750719
|
|
|
176 20279233 1 15719389529571237654
|
|
|
177 20645476 183 18339080393619327415
|
|
|
178 23402539 116 18186809105365620101
|
|
|
179 23402655 69 18342736308283284156
|
|
|
180 23559900 14 17603590712323212176
|
|
|
181 25 1 17561083592297532664
|
|
|
182 26918003 58 6266902359448424189
|
|
|
183 296302 2 15213020427345972082
|
|
|
184 3082319 5 18338798905472319583
|
|
|
185 34934 24 18341891845236497020
|
|
|
186 633830 44 17703790310130762689
|
|
|
187 74978 22 18266740181857992718
|
|
|
188 7832392 63 18340206284835898173
|
|
|
189 81228 2 15720767252053392762
|
|
|
190 9981440 41 17403743242177431832
|
|
|
191
|
|
|
192 > <PUBCHEM_SHAPE_MULTIPOLES>
|
|
|
193 341.85
|
|
|
194 8.38
|
|
|
195 1.9
|
|
|
196 1.1
|
|
|
197 0.02
|
|
|
198 0
|
|
|
199 -1.15
|
|
|
200 1.94
|
|
|
201 -0.01
|
|
|
202 0
|
|
|
203 -0.39
|
|
|
204 -4.15
|
|
|
205 0.01
|
|
|
206 0
|
|
|
207
|
|
|
208 > <PUBCHEM_SHAPE_SELFOVERLAP>
|
|
|
209 722.787
|
|
|
210
|
|
|
211 > <PUBCHEM_SHAPE_VOLUME>
|
|
|
212 193
|
|
|
213
|
|
|
214 > <PUBCHEM_COORDINATE_TYPE>
|
|
|
215 2
|
|
|
216 5
|
|
|
217 255
|
|
|
218
|
|
|
219 $$$$
|
|
|
220
|
