112240
 OpenBabel05082101313D

 38 37  0  0  0  0  0  0  0  0999 V2000
   -3.2624   -0.7192    0.9112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0882    0.4829   -0.8804 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8066    1.0613   -1.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8868    1.7038   -0.1652 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8550   -0.4611   -1.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4449    1.1909   -0.2262 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4429   -0.9098    0.3132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4807    1.8507    0.7990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8996    1.2793    0.7113 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8521   -0.3358    0.4816 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4859   -2.4317    0.4567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9373   -0.2162    1.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8690   -0.5752   -0.3065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2371   -1.9200   -0.8562 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8040    1.5088   -1.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4210    1.2859   -2.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8779    2.7862   -0.3466 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2908    1.5755    0.8447 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4822   -0.8642   -1.8446 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8700   -0.9132   -1.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4645    0.1173   -0.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0445    1.3398   -1.2361 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8162   -0.5381    1.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5158    2.9320    0.6214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0844    1.7025    1.8107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5588    1.8087    1.4094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2564    1.5182   -0.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3310   -0.7487    1.3767 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8376    0.7502    0.6115 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4893   -0.5760   -0.3763 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4811   -2.8559    0.3580 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1212   -2.8843   -0.3121 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8777   -2.7227    1.4370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3205   -0.8034    0.3208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5801   -0.4113    2.0228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9249   -2.4242   -0.1727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3352   -2.5186   -1.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7363   -1.7931   -1.8211 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  6  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 12  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 14  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
112240

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
123
259
286
10
120
250
23
6
261
139
179
18
25
5
133
226
224
9
91
184
168
213
57
33
21
183
116
154
189
58
178
242
69
182
44
99
80
11
173
3
46
201
268
28
39
239
8
56
181
37
203
225
128
134
164
42
228
279
130
14
65
194
260
218
4
2
67
282
93
135
219
68
92
267
122
74
162
172
24
97
220
98
161
175
151
195
129
217
87
138
215
16
62
280
12
75
59
95
19
47
270
136
204
106
269
26
148
156
214
15
223
54
170
144
72
251
171
231
108
22
119
275
192
100
227
256
90
53
82
158
140
85
78
188
273
272
236
13
49
105
276
113
187
137
30
118
185
191
177
121
266
40
166
193
83
233
36
149
104
222
35
96
31
61
216
63
271
160
238
254
81
141
190
211
263
48
94
142
34
147
202
27
43
51
244
124
117
157
200
66
60
150
55
152
111
199
208
17
84
114
252
165
76
45
29
283
253
198
209
197
127
32
281
89
159
73
7
212
79
285
277
180
167
237
243
132
284
230
232
112
235
109
71
274
169
153
110
234
101
38
186
41
205
229
20
163
146
70
88
103
126
145
86
155
131
52
248
143
125
64
245
206
196
278
176
174
77
258
246
247
115
262
107
257
102
207
240
210
241
221
255
265
50
249
264

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
12 0.28
13 0.66
14 0.06
2 -0.57

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
3 7 10 11 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0001B67000000103

>  <PUBCHEM_MMFF94_ENERGY>
24.5043

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18412548678503006923
10447042 23 18341039783548181238
11118852 30 18131351899583025110
11137873 295 18041288698780454585
11159736 12 18411979152453631698
122479 349 8718835279764306645
12346177 29 18267587905418577225
12410352 35 18342454841833172143
12553582 1 18269858495671516800
13897977 13 9151174260075554023
14123260 362 11602821298255735613
1420 369 18272656752848804143
14251717 144 18333171665518477482
15880784 105 17846783988315762322
17834072 14 18261107457146368240
1798214 20 18408602556555549130
18186145 218 14923944582735125789
200 152 18408603664704512812
20281475 54 18342181115399495577
20621476 51 18200590285408657183
20645477 70 17822301205575193488
20671657 53 18409451396870628793
21250096 35 18342454828974286601
21354914 74 18341896332865209788
21501925 9 18411983551012001696
21503847 285 9510920179111139820
22485316 2 18412826884487606001
22646028 28 18411703166561052986
22959321 45 11527943444044577328
23253445 4 14405186200984180947
23403322 49 18411135840326048875
23557571 272 16988570035019025432
23559900 14 18336822091204284560
23590187 138 9294991471314599914
251288 83 17846777429895309448
2637199 183 9439401363325042752
339767 52 18342725317393440838
5161694 15 16298109778280329234
59345606 31 18272936046124286871
76465 3 18342736342727054613
85463 6 17703498948255361967
9882013 296 15841547474867385784

>  <PUBCHEM_SHAPE_MULTIPOLES>
276.37
10.07
2.25
1.15
2.2
0.49
-0.1
5.72
-0.99
-0.5
0.12
0.1
-0.02
-1.17

>  <PUBCHEM_SHAPE_SELFOVERLAP>
507.469

>  <PUBCHEM_SHAPE_VOLUME>
175.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
