31289
 OpenBabel05082101303D

 28 27  0  0  0  0  0  0  0  0999 V2000
   -3.2468   -1.8955    0.5422 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3755    1.6591    0.2592 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6855    1.0658    0.7823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6537    0.5624   -0.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3318    0.0698   -0.1849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9540    1.1531   -0.5820 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6276   -0.5418    0.3489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0127    0.0860   -0.8460 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2673   -1.4666   -0.6755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4205   -0.6922    0.3834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0237    2.3603    1.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5732    2.2323   -0.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3874    1.8845    0.9816 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4994    0.5698    1.7430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2787   -0.1466   -0.7715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8491    0.0025    0.8940 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6508   -0.7605   -0.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5292    0.5742   -1.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3509    1.8835    0.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7484    1.6922   -1.5144 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3356    0.2550    0.6041 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4231   -1.1020    1.2686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9174    0.5539   -1.2494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6510   -0.6258   -1.5968 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5136   -0.9247   -1.5942 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1921   -1.8933   -0.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5959   -2.2922   -0.9325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9053   -0.0925    1.1735 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  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
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
31289

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.57
10 0.45
28 0.06
8 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
1 9 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <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>
00007A3900000019

>  <PUBCHEM_MMFF94_ENERGY>
0.1647

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
11127187 94 18040427785597246421
11543360 7 17458072560089468078
12006461 19 18412265072779496587
12032990 46 18413108351148422324
12932764 1 16805870841010473037
14123255 352 8646475307354847982
14251710 61 18411985758303334486
14252887 29 17346597440152698998
14390081 3 10159713412281757025
177051 138 18410572911436033463
17834072 32 9151162164989407634
17834074 16 18409165515157050730
18342897 55 13406794415214549776
20281407 28 18408322189675100232
20432913 95 17417806223613686534
20645477 70 18201140127026562557
20711983 138 18342736325811215521
20767249 462 9871750195643187370
20871999 31 17385720288276802757
21061003 4 17988923362064193033
22485316 2 18335415755707441848
22926399 37 12468637218637548631
23402539 116 15647049327307647270
23403322 49 18337954480890762918
528716 315 16443066105979220617
53428517 29 13470685923729571010

>  <PUBCHEM_SHAPE_MULTIPOLES>
199.93
8.05
1.74
0.88
2.87
0.24
0.04
5.14
0.58
-0.23
-0.19
-0.11
0.03
1.03

>  <PUBCHEM_SHAPE_SELFOVERLAP>
354.527

>  <PUBCHEM_SHAPE_VOLUME>
130.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
