31954
 OpenBabel05082101303D

 28 28  0  0  0  0  0  0  0  0999 V2000
   -0.4487   -0.3080   -0.1565 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3330   -0.2911   -0.5035 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3860    1.6343    0.2086 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2343    0.8737   -0.5573 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4731    0.4872   -1.3421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8070   -0.2141   -0.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0700   -0.5427    1.0468 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2483    0.4188    0.2208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3748    0.9955    0.3800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6044   -1.3293   -0.2356 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7995   -1.5581    0.1846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7577    1.0911    0.5348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9873   -1.2337   -0.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5640   -0.0235    0.3044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3844    1.4993   -1.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5121    1.4375    0.3402 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9877    1.3654   -1.7477 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1992   -0.1548   -2.1862 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000    0.0430    1.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4126   -1.0372    1.7696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7814    1.8784    0.5964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1594   -2.2737   -0.5358 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4132   -1.0598   -0.5730 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4533   -2.1813    0.8026 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0975   -2.2180   -0.3354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2068    2.0315    0.8411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6151   -2.1017   -0.2597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6407    0.0504    0.4264 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  9 12  1  0  0  0  0
  9 21  1  0  0  0  0
 10 13  2  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 14  2  0  0  0  0
 12 26  1  0  0  0  0
 13 14  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
31954

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.36
10 -0.15
12 -0.15
13 -0.15
14 -0.15
2 -0.43
21 0.15
22 0.15
26 0.15
27 0.15
28 0.15
3 -0.57
4 0.28
5 0.28
6 0.08
7 0.06
8 0.66
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 11 hydrophobe
1 3 acceptor
6 6 9 10 12 13 14 rings

>  <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>
00007CD20000000C

>  <PUBCHEM_MMFF94_ENERGY>
32.4007

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10465860 250 17989486312086063057
114248 4 12035737504802370262
11543360 7 8574709109145422788
12107183 9 17835522618150874592
12186901 62 11458418038333901491
12251169 10 18272083903369974150
12707595 3 15357696405333870420
13167823 11 18409728473695158010
13533116 47 18408602586710166667
13675066 3 17967534579670209465
14252887 29 17022896874554865456
17834072 33 18408046230164320036
17834072 8 17676760986015812695
17862501 102 18409727374404965819
1813 80 17313672551241807262
18186145 218 14345799361226973356
19050596 39 18344147003097026537
20279233 1 17346606270151694583
20281475 54 18040438836126229390
204376 136 15051727612164604932
20645477 70 16226048928815459438
21728266 224 18201428229655171703
22094290 60 11458422431863918639
22485316 2 18261108603586079565
22646028 1 18260830401363911935
23402539 116 18130498678976160437
23557571 272 17202785746892308029
23559900 14 17846233119836118148
23590187 198 18408603643340706051
328317 168 12535335810144641834
351380 180 17989201538511158817
351380 3 17749106652264131506
42 15 18408324371581692578
4214541 1 18412262805079014289
5104073 3 18342181098066262979
5374978 207 18201721773020076353
573450 72 18411416211475117643
77779 3 18412263951877382944
9971528 1 17821728355738239236

>  <PUBCHEM_SHAPE_MULTIPOLES>
270.51
10.56
1.47
0.91
3.69
0.11
0.09
2.56
-2.44
0.24
-0.04
0.43
-0.08
-0.56

>  <PUBCHEM_SHAPE_SELFOVERLAP>
544.713

>  <PUBCHEM_SHAPE_VOLUME>
158.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
