15897831
 OpenBabel05082101323D

 34 34  0  0  0  0  0  0  0  0999 V2000
    0.8308   -1.3797   -1.6170 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3970   -0.2709    0.4939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7780   -0.6275   -0.0641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8355    0.9860   -0.1959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7933    0.4963    0.1655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9140    1.9834   -0.6297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1634    1.8880    0.2336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4408   -1.4191    0.3757 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8196   -1.1650   -0.4039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6944   -2.6101    0.9356 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0527   -0.6454    0.3248 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9472    0.2032   -0.5815 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1566    0.6974    0.1550 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2096    1.8633    0.8082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5083   -0.0394    1.5632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1813   -1.5463    0.3769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6967   -0.8184   -1.1432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2701    0.7836   -1.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1448    1.4889    0.4936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3428    0.3152    1.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5385    0.4651   -0.6388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1888    1.7908   -1.6749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5078    3.0009   -0.5978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8983    2.6397   -0.0757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9006    2.1188    1.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5934   -2.7939    1.5134 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0091   -3.4310    0.8389 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7282   -0.0568    1.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6030   -1.5169    0.6987 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3731    1.0487   -0.9812 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2770   -0.3769   -1.4517 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0289    0.0494    0.1705 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1113    2.1596    1.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3599    2.5367    0.8320 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2 15  1  0  0  0  0
  3  5  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4  6  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 12  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 13  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 14  2  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
15897831

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
120
53
81
89
127
144
47
48
54
108
12
114
5
50
28
116
57
105
4
79
106
41
148
145
111
37
82
56
61
104
65
91
43
130
113
49
24
40
68
117
8
66
134
44
138
88
86
154
9
63
55
131
102
60
7
110
83
147
20
74
14
132
11
119
10
109
38
29
90
95
98
75
58
16
45
121
150
30
26
107
142
51
42
15
99
136
96
143
115
22
93
72
13
118
34
52
128
46
80
151
92
27
78
6
97
146
73
77
19
71
122
123
135
59
87
36
32
139
31
124
18
33
94
25
133
153
103
84
85
152
141
17
125
137
23
3
140
35
70
2
69
21
64
149
101
126
67
62
100
129
76
39
112

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.57
10 -0.3
11 0.06
12 0.14
13 -0.29
14 -0.3
2 0.14
26 0.15
27 0.15
32 0.15
33 0.15
34 0.15
8 -0.12
9 0.49

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 10 hydrophobe
1 14 hydrophobe
6 2 3 4 5 6 7 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <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>
00F294E700000035

>  <PUBCHEM_MMFF94_ENERGY>
29.2834

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18339925909360044956
11132069 177 18409732876020734213
11543360 7 16845564331527308613
12006461 19 8574418829480629877
122479 349 18340486759390846176
13380535 76 18410576188585913470
14614273 12 17823414908033430453
15775835 57 18410575054651146440
16945 1 18261686972488073734
17846911 113 18408884048770190272
18186145 218 18266466412115966756
19786989 88 17774443763543438439
20281475 54 8502370053168744786
20510252 161 18411704291926958921
20645477 56 18409453609036735944
20671657 1 18049725113771373275
20671657 53 16768184882183807982
20767249 271 18410289216351770392
20871999 31 11383838155599417426
21069387 34 10882268495176763505
21524375 3 18411697656265893610
23402539 116 18337666542136088487
23500284 214 18411704304891014440
23557571 272 18194142886562040438
23559900 14 18341613668937159474
27216 239 18198335367828211408
2748010 2 18117574950029890503
305870 269 17969784081486643339
351380 180 18412820287924144160
3524813 1 18200584921374462280
6333272 397 18334017176711130537
7364860 26 17832143827366754187
8050 44 18191301576901720261
90316 7 17458335356006008452

>  <PUBCHEM_SHAPE_MULTIPOLES>
282.24
7.04
2.44
0.97
5.01
0.32
0.17
-4.85
-1.07
-0.62
-0.36
0.3
0.21
0.71

>  <PUBCHEM_SHAPE_SELFOVERLAP>
553.155

>  <PUBCHEM_SHAPE_VOLUME>
167.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
