102916
 OpenBabel05082101313D

 32 31  0  0  1  0  0  0  0  0999 V2000
    0.5454    1.2259    0.8721 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4590    2.1384   -0.9915 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1666   -0.0343   -0.1970 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7522   -0.9951    0.9321 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7127   -1.4342    0.8259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6685    0.2863   -0.1120 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9843   -2.1401   -0.5029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3338    1.2381   -0.1698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5431   -0.9584   -0.1934 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4259   -2.6139   -0.5973 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7648    1.9437    0.6597 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4902    1.3436   -0.5258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9897   -0.5023   -1.1706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9249   -0.5405    1.9160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3627   -1.9043    0.9022 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4679   -0.6890    1.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8634   -2.1786    1.6219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8899    0.8303    0.8145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9388    0.9596   -0.9351 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8225   -1.4653   -1.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3100   -2.9954   -0.6254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4954   -1.5515    0.7240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5896   -0.6654   -0.3290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2592   -1.5908   -1.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6489   -3.3355    0.1955 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1380   -1.7905   -0.5141 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5968   -3.1093   -1.5585 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5445    3.0055    0.5039 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3721    1.8548    1.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3805    1.9401   -0.7514 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8337    0.3344   -0.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8876    1.2918   -1.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 13  1  6  0  0  0
  4  5  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  9  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 10  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  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 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
102916

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
11 0.28
2 -0.57
3 0.06
8 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 10 hydrophobe
1 2 acceptor
1 9 hydrophobe
5 3 4 5 6 7 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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>
000192040000005C

>  <PUBCHEM_MMFF94_ENERGY>
21.567

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

>  <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18268991071217862407
100427 49 18265347104973497339
12138202 78 18409726240327682951
12423570 1 17111863015643711608
13380535 220 17974856072812039836
14251717 144 18341609343229794367
14817 1 15305988323320916922
161256 15 18335978667032570229
16945 1 18272083950366779033
19021347 11 18340485689654060071
20511035 2 17248081455453556233
20645476 183 16952811928720060432
20645477 70 18338784681453700327
20871998 184 17543637885938738227
22213442 358 18269551628822129222
22713019 99 18270127949303713524
23211744 25 17679872509143195619
23526114 1 18410572864550147919
23557571 272 17767400180682635166
2748010 2 18260818268598226533
3071541 250 18269564848725990110
4663303 62 18342730806345411587
528862 383 18409720789951121115
53812653 217 16749039597315200469
68250623 7 18270972219609923241
7364860 26 18343580750609342099
81228 2 17476916853280452619
81539 233 18189324835531103631

>  <PUBCHEM_SHAPE_MULTIPOLES>
235.22
3.99
2.95
0.97
2.52
0.65
0.08
0.9
-0.69
-2.49
-0.42
-0.16
-0.03
0.47

>  <PUBCHEM_SHAPE_SELFOVERLAP>
435.507

>  <PUBCHEM_SHAPE_VOLUME>
148.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
