104512
 OpenBabel05082101313D

 32 31  0  0  0  0  0  0  0  0999 V2000
    2.8016    0.1117    1.1525 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4586    0.2375   -1.5536 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2496   -0.6380   -0.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4986   -0.9941   -0.8418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2612   -1.7982    0.1060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5208    0.1421   -0.9162 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9525   -1.3955    0.9424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9536    0.5894    0.4809 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6793   -0.2018    0.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9407    1.7440    0.4154 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5136    1.2342    0.6495 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0189    0.9688   -0.7442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5176   -0.3284    0.9837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7851    0.2194   -0.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9771   -1.8768   -0.3993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2039   -1.2737   -1.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0625   -2.1286   -0.8882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7562   -2.6526    0.5824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3932   -0.1939   -1.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0846    0.9893   -1.4588 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6461   -1.1592    1.9690 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6417   -2.2451    1.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4067   -0.2496    1.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1030    0.9422    1.0701 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0376    0.6828    0.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8963   -0.5336   -0.6676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8437    1.4562   -0.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4978    2.6119   -0.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2384    2.0472    1.4241 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3786    1.3936    1.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8966    2.1379    0.6596 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9059    1.5544   -1.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 12  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
104512

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
141
301
108
317
230
168
254
85
119
13
152
200
21
329
153
113
314
272
112
2
318
135
218
252
88
298
133
29
12
295
231
193
130
82
190
61
20
226
34
300
149
310
241
249
28
151
18
292
189
222
24
150
5
80
264
297
199
9
208
45
87
86
155
169
284
293
227
40
145
265
62
253
185
256
122
166
54
67
280
50
302
209
33
91
106
105
55
22
163
214
335
221
35
228
111
240
268
64
25
162
194
98
173
186
262
110
321
114
204
52
137
278
346
201
191
258
53
167
157
274
294
101
70
287
139
202
148
160
176
121
233
44
223
323
315
58
63
32
273
347
341
23
118
306
245
288
4
59
144
225
279
127
10
83
76
326
42
242
282
37
138
123
3
304
38
65
196
179
271
30
78
255
49
165
164
140
17
261
175
324
48
92
229
203
19
198
311
11
161
219
182
142
195
178
117
270
81
257
146
8
47
15
109
316
187
210
344
308
31
131
259
116
66
263
251
26
97
303
43
183
177
51
244
192
132
129
213
337
16
46
14
247
275
36
309
120
126
338
188
206
56
125
159
281
181
134
69
68
319
143
156
128
124
325
211
266
7
6
104
340
174
289
339
115
343
147
286
180
172
239
248
93
305
73
307
205
158
77
327
267
100
216
333
236
220
184
57
299
197
84
246
283
328
96
332
312
103
342
238
232
212
71
72
235
290
237
345
215
60
89
95
154
217
170
107
250
102
27
171
291
320
334
224
94
277
313
75
79
74
276
136
41
260
269
234
39
336
296
207
90
99
322
331
243
330
285

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.56
11 0.34
12 0.45
2 -0.57
32 0.06
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 10 hydrophobe
1 2 acceptor
3 3 5 7 hydrophobe
3 4 6 8 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
000198400000012D

>  <PUBCHEM_MMFF94_ENERGY>
18.1216

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.389

>  <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18201995504614130313
10681291 71 18341620291544212281
13549 16 16487259871708255323
14123255 52 18413106147972702337
14123260 362 18411422817171748537
1420 369 8142077676627827321
15342168 16 18187367614813234109
1741750 31 18337386140431677458
177051 138 8286200565131301195
17834072 14 8502374391165036451
1798214 20 12679465270022347636
18186145 218 18272083924401750880
19107657 9 18334010605400618047
20645477 70 14404908037232024924
20671657 53 11095877168755937635
20742870 56 15626506086039693262
21501925 9 8070024462971088683
22485316 2 9871752403235343411
22959321 60 15647046062663166479
23253445 4 14490480806792265277
23380061 81 18040427768338691258
23402655 69 17632300085805162408
23500284 214 18259704523132450635
23590187 138 17895482543177733172
251288 83 8214138534835320366
3086196 2 11386357141387300591
32948 21 17632583721076517940
449060 62 18260546697346653947
59345606 31 9367338250101405425
76465 3 10447930550932623937
8199 26 18342453708425919257
9882013 296 16081092605828240915

>  <PUBCHEM_SHAPE_MULTIPOLES>
235.22
9.91
1.7
1.18
3.26
0.11
-0.2
-6.86
-0.82
0.64
0.26
-0.67
-0.02
-0.77

>  <PUBCHEM_SHAPE_SELFOVERLAP>
425.087

>  <PUBCHEM_SHAPE_VOLUME>
150.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
