10015
 OpenBabel05082101303D

 40 39  0  0  0  0  0  0  0  0999 V2000
   -0.1724    0.0415    0.2126 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3684    1.1468   -1.3036 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1417    1.3617    0.9075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7851   -0.2463   -0.8140 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6553    0.3635   -0.1338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5456    1.9588   -0.3042 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9329    2.1523    0.4160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6286   -0.2155    0.4636 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8819   -0.3921    0.3808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2635    1.2665    0.1285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0365   -1.6092    0.9482 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4181   -1.3624   -0.6714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8866   -2.3744   -0.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6570   -2.0913   -0.1762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2652    1.7200   -1.5689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7891    1.0235   -2.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8818    0.8255    1.8288 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9420    2.0665    1.1635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9417   -0.9318   -0.7114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3930   -0.6778   -1.6198 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9254    0.9099   -1.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9088   -0.3770   -0.4249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1223    2.2025    0.5933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2751    2.9080   -0.7815 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1860    2.6978   -0.4994 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6380    2.8763    1.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5264    0.3922    0.2978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0651    0.2609    1.2730 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6190   -0.9449    1.2909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6669    0.3242    0.6526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6027   -1.5014    1.8809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1416   -2.1959    1.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6464   -2.0972   -0.9288 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6663   -0.8171   -1.5895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7564   -1.7864   -0.3635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2498   -3.3038    0.3967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3136   -2.6457   -0.9453 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4364   -2.6720    0.7250 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4605   -1.3856    0.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0230   -2.7806   -0.9435 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  8  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  9  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 10  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 10  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 11  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 12  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 11 13  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 14  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
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
10015

>  <PUBCHEM_CONFORMER_RMSD>
1

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
97
100
74
123
82
34
8
41
53
154
149
9
11
131
64
58
20
147
30
117
89
16
2
15
107
143
61
99
62
40
118
91
85
22
59
13
140
146
73
28
87
7
69
36
111
52
31
116
42
137
17
3
96
21
45
90
32
50
29
98
14
133
101
144
65
109
18
128
104
115
19
112
54
79
5
122
33
67
6
126
4
25
39
35
47
23
12
88
110
27
141
121
119
26
124
81
120
66
83
113
49
46
57
114
145
139
132
106
60
153
108
135
56
84
76
102
148
10
103
71
142
134
86
43
105
70
94
152
55
51
151
68
44
77
24
150
125
63
93
78
38
75
155
92
37
138
127
80
129
95
130
136
48
72

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.57
10 0.45
6 0.06
7 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 13 hydrophobe
1 14 hydrophobe
5 2 4 6 8 11 hydrophobe
5 3 5 7 9 12 hydrophobe

>  <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>
0000271F00000064

>  <PUBCHEM_MMFF94_ENERGY>
5.3714

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.374

>  <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 10953746586288382486
10968037 57 18411140268617069131
11543360 7 17167869642913656524
12006461 19 18265052625415894307
12032990 46 18411135840057296432
13103583 49 17845672403271069427
13533116 47 18055635260108002675
13740256 8 18412547600466182954
13911882 115 18264771145970260344
14123255 352 9007048068130195846
14251710 61 18410856564119418656
14251731 5 18409449223643284419
14251732 14 15792023328248693139
14251751 18 18334861597779208326
14252887 29 18268142235372480016
17834072 32 9367341539909359982
193927 3 18335142002960564682
19782 4 11314317186842964644
20281475 54 18411426128175133576
20403669 9 18411142445712080255
20621476 21 18059024865441329006
20645477 70 18198601367563085541
20871998 22 18337389473748318053
20871999 31 17312823766466123660
212916 134 13614250295213770789
21354914 76 18341051929494154441
21713013 43 17968089811414354524
221490 88 18411979157334271880
22620623 9 17386828622115538853
22765269 38 10303820834930375451
22926399 37 11963385245948310759
231179 274 8574425444247165524
23402655 69 12035717730672595891
23403322 49 18337390440094477354
23590187 135 18334570252962084290
27216 239 10447633713016333181
2838139 119 8142078733210887554
2871803 45 18040707113043070219
3057174 1 15872816765676386973
328317 168 8502375503497944339
5104073 3 18201713999809753272
5352402 22 18060427931702069831
59345606 38 8646764491380701266
7062679 13 18408602556782772866
8217 86 18261967326905685518

>  <PUBCHEM_SHAPE_MULTIPOLES>
282.24
11.42
2.66
0.99
6.18
0.41
0.09
12.04
0.21
-0.42
-0.09
-0.42
-0.09
1.36

>  <PUBCHEM_SHAPE_SELFOVERLAP>
512.978

>  <PUBCHEM_SHAPE_VOLUME>
179.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
