57357963
 OpenBabel05082101323D

 32 31  0  0  1  0  0  0  0  0999 V2000
   -0.4581   -0.9204    1.7281 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4695    0.9113    1.7188 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4239   -0.8387    0.1799 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4210    0.8360    0.1820 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3478    0.3474    0.2386 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3506   -0.3457    0.2366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1880   -2.1223    0.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1785    2.1233    0.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2697    1.3903   -0.6023 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2745   -1.3883   -0.6048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1800    2.5721   -0.5481 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1906   -2.5659   -0.5547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9908   -2.9779   -0.9994 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9736    2.9787   -0.9975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7343   -0.7482   -0.6631 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7330    0.7426   -0.6619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1171    0.3513    1.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1234   -0.3466    1.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9481   -2.3703    0.7497 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9409    2.3742    0.7468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5126    1.3999   -1.3815 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5145   -1.4012   -1.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5963    3.4837   -0.3873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9168    2.4925    0.2574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7190    2.6710   -1.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6118   -3.4803   -0.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9299   -2.4834    0.2482 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7267   -2.6616   -1.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5753   -3.8888   -1.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2500   -2.7895   -1.7685 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5540    3.8922   -1.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2306    2.7878   -1.7638 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 15  1  6  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 16  1  6  0  0  0
  5  9  2  3  0  0  0
  5 17  1  0  0  0  0
  6 10  2  3  0  0  0
  6 18  1  0  0  0  0
  7 13  2  0  0  0  0
  7 19  1  0  0  0  0
  8 14  2  0  0  0  0
  8 20  1  0  0  0  0
  9 11  1  0  0  0  0
  9 21  1  0  0  0  0
 10 12  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
57357963

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.23
10 -0.29
11 0.14
12 0.14
13 -0.3
14 -0.3
17 0.15
18 0.15
19 0.15
2 -0.23
20 0.15
21 0.15
22 0.15
29 0.15
3 0.51
30 0.15
31 0.15
32 0.15
4 0.51
5 -0.29
6 -0.29
7 -0.29
8 -0.29
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
2

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
036B368B00000007

>  <PUBCHEM_MMFF94_ENERGY>
3.9525

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.472

>  <PUBCHEM_SHAPE_FINGERPRINT>
10922523 26 18410575076083694161
12654903 92 18265607697771586052
13549 16 18050848818886344762
14648413 74 18407762542704620664
17134986 127 18118104906350713421
18522851 268 18339357590623475302
192875 21 17464796249465912304
20233049 118 17607804998105084348
20344682 6 17834394905393234048
20600515 1 17843694261815304546
21069387 34 16773224085606987910
21501502 16 18338799042916554329
22802520 49 18260842530383146265
23419403 2 16765307486460921960
23532345 88 18339365265994089062
23557571 272 17980172486694924753
23558518 356 18188202216868427289
3060560 45 17977364067852232013
45790113 53 18339936939057717787
7832392 63 18262792960889401003
81228 2 18193260000937815923

>  <PUBCHEM_SHAPE_MULTIPOLES>
295.81
5.05
3.93
1.36
0
0.01
0.62
-0.03
-1.63
-0.02
-1.76
0
-0.01
0.2

>  <PUBCHEM_SHAPE_SELFOVERLAP>
530.052

>  <PUBCHEM_SHAPE_VOLUME>
191.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
