163620
 OpenBabel05082101313D

 37 37  0  0  1  0  0  0  0  0999 V2000
   -0.2346   -0.9505   -0.3761 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1890    0.0061   -0.7445 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0785   -1.7327    0.7645 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1381   -0.7676    0.1962 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4895    0.4463   -0.7032 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6760   -0.7049    0.6949 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3617    0.6353    1.3850 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1586    1.7666    0.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7095    1.8271    0.4850 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4021   -2.1031   -0.5098 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9633    0.4572   -1.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1005    0.7168    1.8271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5551   -0.9700   -0.0364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5957    0.1263   -0.5085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1453    1.2471   -1.3647 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7867   -0.7306    1.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8831    0.3952   -1.6177 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5435   -1.5139    1.4273 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9899    0.6961    2.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3481    2.6119   -0.6605 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8236    1.8967    0.8760 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5467    2.7649    1.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0477    1.8508   -0.3897 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8932   -2.1539   -1.4780 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4720   -2.2564   -0.6804 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0525   -2.9415    0.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1993    1.3647   -1.6882 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6244    0.4223   -0.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2014   -0.3938   -1.7668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7739    1.1854    1.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4778   -0.1843    2.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1208    1.4501    2.6496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0874   -0.8146   -0.7810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7899    0.3350    0.5489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2228    1.3606   -1.2164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6529    2.1942   -1.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9526    1.0528   -2.4250 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3 13  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 16  1  1  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  5 17  1  6  0  0  0
  6  7  1  0  0  0  0
  6 18  1  1  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 19  1  1  0  0  0
  8  9  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 14 15  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
163620

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.43
13 0.87
14 0.28
2 -0.43
3 -0.57
6 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
1
6 4 5 6 7 8 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

>  <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>
00027F24000000BE

>  <PUBCHEM_MMFF94_ENERGY>
48.9836

>  <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

>  <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 17604413121246132725
11132069 177 12035453847876869297
11769659 78 13254796841295880029
12491281 212 16950564427714827780
12654215 9 18341045302644680636
13549 16 18341610386959419461
13764800 53 15791741801600538073
14617773 55 17630900308528702650
14648413 74 18335695108907037201
15279308 100 18409158935467360109
15775835 57 13262396699958312244
16945 1 18272097118804963546
17844478 74 17972611158041959323
18186145 218 18342180006891465369
200 152 17561369469800513244
20233049 118 18262786398185050212
20361792 2 16271931557711633969
20645477 70 17846503668210247380
20653085 51 17896324786158924721
20820808 20 18259700094989331362
22112679 90 17630337345737806778
22802520 49 18409164450221289825
23402655 69 18340761564288796693
23559900 14 18058741329302010036
25 1 18408040693429144891
251288 83 8862652547380882573
2748010 2 17910963761733856360
276578 36 14923940103004919777
353137 74 18058744622718746560
549884 4 18272074020539625013
63268167 104 18410303505607529576
8030462 33 17989495099626177650
9882013 296 11747226736211558357

>  <PUBCHEM_SHAPE_MULTIPOLES>
291.09
6.13
1.91
1.38
3.21
0.19
0.28
-0.89
-3.72
-0.68
0.06
0.51
-0.36
0.44

>  <PUBCHEM_SHAPE_SELFOVERLAP>
572.806

>  <PUBCHEM_SHAPE_VOLUME>
173.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
