20967
 OpenBabel05082101303D

 35 34  0  0  0  0  0  0  0  0999 V2000
   -7.0890    0.9676    0.4195 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4938   -0.4595    0.1382 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1477    0.0432   -0.3957 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6793    0.4014   -0.3059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0474   -0.7707    0.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0179   -0.0549    0.2849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3973   -0.2271   -0.3788 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2542    0.7133   -0.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6313   -0.9536    0.1675 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5588    0.1753    0.3772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9214   -0.4131   -0.3795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9187    0.0317    0.3945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1466    0.5464   -0.2403 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6507   -1.4935   -0.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4582   -0.4791    1.2345 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1638    0.0239   -1.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0158    1.0912   -0.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5020    1.4444   -0.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7444    0.3833   -1.4007 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0592   -1.8133   -0.2157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0418   -0.7760    1.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9604    0.0089    1.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1577   -1.1171    0.0457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4671    0.8346   -0.1075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4125   -0.2651   -1.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1512    1.7686    0.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3033    0.6774   -1.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6223   -0.9033    1.2633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5668   -2.0157   -0.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4050    0.7623    0.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5600    0.2266    1.4705 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7119   -0.8675    0.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0243   -0.4078   -1.4620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8607    0.0371    1.4763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1708    0.5314   -1.3427 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3  5  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4  6  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 12  2  3  0  0  0
 11 33  1  0  0  0  0
 12 13  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
20967

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.57
11 -0.29
12 -0.14
13 0.5
33 0.15
34 0.15
35 0.06
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
1 10 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
000051E700000002

>  <PUBCHEM_MMFF94_ENERGY>
0.1036

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10968037 39 12463570682126157781
11315181 36 12607402221977392383
12091667 2 18202001053938561039
12714333 28 17489870440190328983
13288520 33 9151173152111304099
13533116 47 18342452591935265746
13964095 4 12463576154341858539
14123256 10 12967130514493211685
1420 363 12973603335224691250
14251718 22 10447932767325691758
14251764 18 18040714787885961851
14251764 46 15213018250372474809
14350574 20 8935000360590148550
14729087 3 18272368659596522233
15048467 5 18413107260173981625
155225 1 18201158755661286849
15690457 1 12035736435746092537
15716309 27 13334737937788867553
17834072 8 15985103019961560075
17834076 25 18412262843628114414
18006028 8 8935000369211790094
20281389 69 18333729109097127796
20621476 38 8502390931675222920
20621476 66 18334297599795412950
20621476 8 18408886209655562126
20735858 18 14707208816123228313
20767249 213 18272652355007696457
21130983 4 18260551138664675932
21150785 3 14764626417316993029
220451 1 17022897978393141978
22224240 67 16660362605776750411
23035841 295 11097856293832974601
23402539 116 18201715188798268998
23521765 1 18341894095129024878
246663 6 12540695907897405120
28498 318 18131073702356963926
300161 21 17989204845509668623
33532 11 12179834001502762680
33684 2 14549020974750227230
42788 4 18260546749455921758
57583515 80 17775849020902489467
8209 1 12967130514994196098

>  <PUBCHEM_SHAPE_MULTIPOLES>
261.66
21.4
0.89
0.7
4.77
0.02
0.01
-6.66
-2.68
-0.47
-0.02
-0.05
-0.01
-0.27

>  <PUBCHEM_SHAPE_SELFOVERLAP>
471.305

>  <PUBCHEM_SHAPE_VOLUME>
168.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
