8833
 OpenBabel05082101303D

 36 35  0  0  1  0  0  0  0  0999 V2000
    0.3651    1.1781    0.3826 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6940    2.4903   -1.1964 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3412   -0.9608   -0.1614 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9219   -1.5246    0.0479 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3765    0.4780   -0.7095 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0479   -1.4657   -1.2093 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1413   -1.0796    1.1402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3417   -2.0549   -0.9431 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7281    1.5330    0.1798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0704   -1.3422    0.1714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9340   -0.1751   -0.2122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9272   -1.7148    1.4528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5567    2.0910   -0.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3979    2.5473    1.1053 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8414   -1.5948   -0.9063 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4701   -1.0311    0.9086 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0206   -2.5793    0.3410 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4230    0.7654   -0.8732 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9039    0.5007   -1.6982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0703   -0.4422   -1.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5271   -2.0354   -2.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1536   -0.6815    1.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2332   -2.1298    1.4384 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6620   -0.5435    1.9655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9413   -2.0178   -1.8608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2404   -3.1204   -0.6977 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8218    2.5220   -0.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2172    1.5852    1.1570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8379   -0.5426   -0.7107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2540    0.4108    0.6538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4219    0.4808   -0.9173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3053   -2.5585    1.7326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4408   -1.1910    2.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9011    3.3798    1.6088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5569    1.7296    1.8133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3750    2.8708    0.7362 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  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  7  1  0  0  0  0
  3 15  1  6  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  9  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 29  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
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
8833

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.43
10 -0.28
11 0.14
12 -0.3
13 0.66
14 0.06
2 -0.57
32 0.15
33 0.15
8 0.14
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
0000228100000102

>  <PUBCHEM_MMFF94_ENERGY>
29.4617

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.534

>  <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 18270136650675469789
11086676 242 18339654398744313170
11680611 10 18042122051459029218
12696612 119 17978802533613735087
13132413 78 17907862052116894268
14251711 518 18197218267876880382
14817 1 14084947151245756339
15775835 57 17263018346823515639
15852999 172 17689693291225970564
15881359 60 18129078079207703703
16945 1 18130798870713588406
17834069 17 16892310343302420419
20388701 513 18270100371514014562
21130352 189 18410567426884395111
2334 1 18124028189699733310
2748010 2 18340204223071825959
2897 32 17835805570348518485
31174 14 17686637031464488635
568465 68 17463696746548818978
63268167 104 18054509385169006279
66348 1 18412550915832847317
6992083 37 17916594291765406086
81228 2 18337675200309667562

>  <PUBCHEM_SHAPE_MULTIPOLES>
276.37
4.03
3.16
1.25
1.01
1.88
0.13
-1.38
0.82
-1.13
0.03
-0.16
-0.2
-0.27

>  <PUBCHEM_SHAPE_SELFOVERLAP>
517.688

>  <PUBCHEM_SHAPE_VOLUME>
172.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
