74901
 OpenBabel05082101303D

 32 31  0  0  0  0  0  0  0  0999 V2000
   -0.7256    1.2142    0.2993 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5867   -0.0825   -1.0861 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9102   -0.7482    0.2104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0212    0.7258   -0.2117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7151    1.3159   -0.7298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4395   -1.5942   -0.9750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9624   -0.9453    1.3944 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5784   -0.3512    0.8938 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3209    0.4731    1.1651 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3378    0.1769   -0.3225 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3813    0.4796   -0.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5689   -0.6643   -0.6187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9126   -1.0812    0.5074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3589    1.3086    0.6549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7920    0.8317   -0.9845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4175    0.8631   -1.6811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8610    2.3837   -0.9273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5107   -2.6582   -0.7210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4075   -1.4088   -1.2689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0777   -1.4265   -1.8494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9570   -1.2482    1.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3353   -1.7852    1.9953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9357   -0.0839    2.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2246   -0.3264    1.7790 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2996   -1.3986    0.7246 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6010    1.5093    1.3860 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8007    0.0579    2.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6556    1.2086   -0.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7517    0.2028   -1.2403 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2482   -0.6821    0.2396 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2906   -1.6955   -0.8589 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1149   -0.2518   -1.4732 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 13  1  0  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 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  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 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 10 28  1  0  0  0  0
 10 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>
74901

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
11 0.66
2 -0.57
5 0.28
9 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 12 hydrophobe
1 2 acceptor
3 3 6 7 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
000124950000004D

>  <PUBCHEM_MMFF94_ENERGY>
17.6812

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
11127187 94 17749382732735576803
12138202 97 18266164050982451173
124424 183 16271928185866959601
12932764 1 18187072940990910344
13024252 1 17168144529552836233
14577589 140 18412826884825086231
14993402 34 17167579392912532558
15310529 11 13623796225101324905
17834074 16 18201724998957513606
18186145 218 16443348702074231932
18342897 55 15140682475365715360
18619055 16 15936949882426945930
200 152 15554435311005590557
20211469 26 17275379936963900487
20279233 1 17988913462364749954
20281407 28 18202563977742149514
20645464 45 17418382380712602525
20871999 31 17894620453458257501
21061003 4 17775287174740008193
21293036 1 15068342323734494360
21499 59 14996291322940773496
21639500 275 15792023332543329182
22485316 2 18201717349689064458
2306618 200 11527953335412613435
3248919 1 17458612411460832112
42627469 27 12103569701123716228
528716 315 17458068178790380722
75552 356 18040155127850888203

>  <PUBCHEM_SHAPE_MULTIPOLES>
235.22
6.86
1.33
1.22
6.25
0.03
-0.14
1.66
1.3
-1.08
0.15
-0.03
0.26
0.16

>  <PUBCHEM_SHAPE_SELFOVERLAP>
435.151

>  <PUBCHEM_SHAPE_VOLUME>
148.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
