112051
 OpenBabel05082101313D

 43 43  0  0  1  0  0  0  0  0999 V2000
    1.0310   -0.9161    0.3482 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6002   -2.5528    0.7453 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7122    0.1233   -0.0656 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7336    1.1327   -0.6257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8069   -0.5198   -1.1329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7046    1.6713    0.4302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8835    0.7865    1.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5294    0.5379    1.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1910   -1.5475   -0.6113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3843   -0.1808    0.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4017    0.6386   -0.7070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2631   -1.5010   -0.1757 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2961   -1.4077    0.4492 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2955   -0.3517    0.1482 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7188   -0.1861   -1.1547 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7695    0.4318    1.1804 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6573    0.8061   -1.4377 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7080    1.4241    0.8973 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1519    1.6111   -0.4118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2591   -0.7080    0.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1922    1.9830   -1.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2837    0.6747   -1.4560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4366   -0.9982   -1.8929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2513    0.2804   -1.6392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3689    2.3996   -0.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2003    2.2396    1.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4503    0.0420    1.7139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4708    1.4144    1.7108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0895    1.4173    0.6260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8949   -0.1541    1.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2014    0.9782    1.7991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3368   -2.3730   -0.1220 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7807   -1.9508   -1.4430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0134    1.2138   -0.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0818    0.0111   -1.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9173    1.3321   -1.4007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5368   -2.0949    0.3689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8858   -2.0180   -0.8983 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3368   -0.8100   -1.9574 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4266    0.2905    2.2011 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0029    0.9519   -2.4570 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0930    2.0513    1.6961 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8825    2.3839   -0.6323 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 20  1  1  0  0  0
  4  6  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5  9  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  8  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 10  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 39  1  0  0  0  0
 16 18  2  0  0  0  0
 16 40  1  0  0  0  0
 17 19  2  0  0  0  0
 17 41  1  0  0  0  0
 18 19  1  0  0  0  0
 18 42  1  0  0  0  0
 19 43  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
112051

>  <PUBCHEM_CONFORMER_RMSD>
1

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.43
10 -0.28
11 0.14
12 -0.3
13 0.63
14 0.09
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
37 0.15
38 0.15
39 0.15
40 0.15
41 0.15
42 0.15
43 0.15
8 0.14
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 7 hydrophobe
3 3 4 5 hydrophobe
3 6 8 10 hydrophobe
6 14 15 16 17 18 19 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
19

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
0001B5B3000000D2

>  <PUBCHEM_MMFF94_ENERGY>
55.596

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.609

>  <PUBCHEM_SHAPE_FINGERPRINT>
10090160 65 18040714774874355547
10498660 4 18202002127369207224
10670039 82 17632022948798577848
10730089 47 13542460956132661285
11128504 68 17346598573254068148
11458722 120 8502657008898271559
12633257 1 15430321390643468772
12730499 353 17703517666023914646
12916748 109 17489590060520047216
13533116 47 14996272596662122496
13675066 3 11819283268970369593
14123256 10 18413671322903753749
14251758 9 11097848597304126499
14251764 30 14764627521413660517
14528608 73 18272369771866217321
146900 427 18271812306691463691
14787075 74 18409166627885727763
14848160 23 14201396101389392081
15183329 4 10447934966507105555
15788980 27 8070024476335765641
15885798 251 8935002559834963250
17349148 13 11746934261580866487
17834072 33 18409448085634972651
17844677 252 18267308638270873341
19489759 90 12829482654297094679
20567600 234 17168150073949589813
20832881 197 11600012041656920382
23016692 55 9007065699250527808
23253445 4 14634873084767664220
23272321 79 18411138064939981037
23559900 14 15502953912934720402
300161 21 18186236221817370895
3009799 131 16153419563647047911
32948 21 12607407676037095867
3472631 163 18269558398402790020
34797466 226 17988931076210565749
4072396 5 13262396648597948921
4325135 7 18335421274924949221
4340502 62 17676206870599376163
44062 13 9223219755101639929
474 4 18261116305037597220
5104073 3 18262239894183307657
5207 123 8934731002090512152
5312625 73 18201719595534999745
5374978 207 14490473084340833716
53794403 172 18124032600974882208
5486654 2 18413108381598477791
59755656 520 18334009527913083222
6442390 28 18341614840909590414
6913067 236 17458336464128221359
8988823 20 14418136248614334590
9862886 166 17459476727134267635

>  <PUBCHEM_SHAPE_MULTIPOLES>
379.27
14.93
1.86
1.22
9.79
0.56
-0.09
-4.37
-1.34
-0.68
0.26
-0.82
-0.12
-0.41

>  <PUBCHEM_SHAPE_SELFOVERLAP>
758.731

>  <PUBCHEM_SHAPE_VOLUME>
223.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
