87813
 OpenBabel05082101313D

 37 36  0  0  0  0  0  0  0  0999 V2000
   -1.9348   -0.0728   -1.0388 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3254   -1.6965    0.5669 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2207    1.7348   -0.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2152    2.2622   -0.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5268    1.0443    1.3201 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2707    1.1714    0.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9548    0.4831    1.3379 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2875    0.0523   -0.8850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1929   -0.5933    0.2679 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3967   -0.9754   -0.6598 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2607   -1.6498    0.6969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7709    1.0243   -1.3798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5045   -2.7846   -0.3303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8832    2.5933   -0.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2596    1.0906   -0.8808 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3404    3.0269    0.7315 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3919    2.7607   -1.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1670    0.2216    1.5152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4126    1.7604    2.1426 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1779    0.7637    1.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2525    1.6634    0.1404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1117    0.0259    2.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6774    1.3015    1.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4103    0.4915   -1.8822 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3260   -0.4734   -0.8871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2323   -0.9408    0.3250 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3795   -0.4971   -0.7376 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3422   -1.7351   -1.4480 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5009   -0.9675    1.5173 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2497   -2.0412    0.8489 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9595   -2.4903    0.7637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4546    1.3934   -2.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8029    0.6709   -1.4783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7585    1.8634   -0.6868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2082   -2.5033   -1.3450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8641   -3.6074   -0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5439   -3.1263   -0.3198 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  2  9  1  0  0  0  0
  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  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  7  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  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  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
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
87813

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.56
12 0.28
13 0.28
2 -0.56
9 0.56

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 11 hydrophobe
1 2 acceptor

>  <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>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00015705000000C3

>  <PUBCHEM_MMFF94_ENERGY>
27.977

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.261

>  <PUBCHEM_SHAPE_FINGERPRINT>
11321824 6 18192704545296462466
1420 336 18340495542441250218
14251711 518 18126851718775943694
17834072 14 18266157501389400688
18619055 16 18333734593959989628
20201158 50 18195808702586080970
20606313 34 18059861636043003740
21256008 148 18259989244914344327
22802520 49 17385446522381773076
232386 152 18200328627880132948
23419403 2 17125306413609789376
23532345 88 17894919567902465532
23552423 10 18122637316054014688
23557571 272 15432030104226420856

>  <PUBCHEM_SHAPE_MULTIPOLES>
255.8
5.17
2.67
1.27
3.18
1.02
-0.03
1.76
0.85
-0.05
-0.02
-0.6
-0.19
-0.02

>  <PUBCHEM_SHAPE_SELFOVERLAP>
462.59

>  <PUBCHEM_SHAPE_VOLUME>
163.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
