109319
 OpenBabel05082101313D

 42 42  0  0  1  0  0  0  0  0999 V2000
    0.7771    1.2337    0.1424 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8664    0.9531   -1.8710 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5248   -0.6819   -0.6887 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4790    0.8343   -0.3911 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9665   -1.2304   -0.6857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9810    1.0061   -0.0318 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5871    1.2482    0.5728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9943   -0.1602   -1.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3471   -1.5225    0.2501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0104    0.7998    1.0804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1804   -1.4404    1.6782 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3976   -2.9695   -0.2275 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8675    0.9822   -0.6472 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0848    0.7303    0.2251 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7011    0.8621    1.6942 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6819   -0.6447   -0.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1280   -0.8102   -1.7059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6371    1.3904   -1.3262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2853   -1.6893    0.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0358   -2.0293   -1.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2794    1.9094   -0.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4820    2.3180    0.8002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5032    0.7677    1.5474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7647    0.2292   -2.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9941   -0.6045   -1.1081 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3655   -1.1905    0.2414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7998   -0.1078    1.6560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0100    1.6491    1.7717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0193    0.7094    0.6639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2044   -1.7803    1.8323 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4322   -2.0974    2.3108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0624   -0.4511    2.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5695   -3.4747   -0.1400 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1139   -3.5423    0.3726 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7245   -3.0300   -1.2711 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8090    1.5151   -0.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6070    0.7944    2.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0384    0.0721    2.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2483    1.8337    1.9218 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7711   -0.5931    0.0534 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4815   -0.9872   -1.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3496   -1.4174    0.6377 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  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  9  1  0  0  0  0
  3 17  1  6  0  0  0
  4  7  1  0  0  0  0
  4 18  1  6  0  0  0
  5  8  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 21  1  6  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
109319

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
13 0.66
14 0.06
2 -0.57
4 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
3 14 15 16 hydrophobe
3 9 11 12 hydrophobe
6 3 4 5 6 7 8 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

>  <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>
0001AB07000000BF

>  <PUBCHEM_MMFF94_ENERGY>
52.7653

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18411689976637826959
10980938 120 18338237051120641547
11132069 177 18336533975991180713
12423570 1 8490338393910636735
12491281 212 18202004326054566907
12633257 1 17978187778529538672
13172582 1 17967244312879587292
14993402 34 17894344484524131612
15309172 13 17968089824325499904
15490181 8 18188223060196917775
15775835 57 18343866601841222896
16945 1 18411419514231238653
18175812 5 14418124132522102765
18186145 218 18343862221117174628
200 152 13470416543265039748
20510252 161 18055629766243249459
20645476 183 17969801849829371540
20671657 53 15265684771148688188
21041028 32 17837214770471723683
23402539 116 17489297568825926933
23419403 2 17106564112506198474
23557571 272 17273975929007718079
2748010 2 18410299145973410358
276578 36 18341339902840884057
296302 2 16343703261499095592
305870 269 18339920420360133695
4340502 62 18187376402833338665
465052 167 17313397720384149273
528862 383 18189331273639522987
69090 78 17775278374415153333
7364860 26 17985548849193756687
74978 22 18263647440691615268
81228 2 17758391155712936979

>  <PUBCHEM_SHAPE_MULTIPOLES>
317.53
5.65
2.13
1.41
0.6
1.59
0.2
-2.06
0.64
-0.19
0.14
-0.24
-0.12
-0.34

>  <PUBCHEM_SHAPE_SELFOVERLAP>
625.697

>  <PUBCHEM_SHAPE_VOLUME>
188.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
