12377
 OpenBabel05082101303D

 22 21  0  0  0  0  0  0  0  0999 V2000
   -0.3442    0.9716   -0.0724 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3465   -0.9642   -0.0749 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7929   -0.1457    0.4886 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7931    0.1433    0.4889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0845    0.7374   -0.5325 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0815   -0.7359   -0.5335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2549   -0.3476    0.1178 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2555    0.3411    0.1180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3427   -1.1400    0.5598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7437    0.3095    1.4855 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3462    1.1392    0.5618 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7429   -0.3132    1.4851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1390    0.3074   -1.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5581    1.7239   -0.5725 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1387   -0.3041   -1.5385 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5534   -1.7232   -0.5755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3484   -0.8372   -0.8569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7523   -0.9764    0.8630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7844    0.6096    0.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3504    0.8319   -0.8560 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7552    0.9671    0.8641 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7818   -0.6178    0.0729 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
12377

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.23
2 -0.23
5 0.23
6 0.23

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 7 hydrophobe
1 8 hydrophobe
3 1 3 5 hydrophobe
3 2 4 6 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <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>
0000305900000030

>  <PUBCHEM_MMFF94_ENERGY>
1.6059

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.316

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18335135384405463913
11062470 55 14996283617210307418
12932764 1 15769481033033174328
14325111 11 18337389344708888420
177051 138 17603864464542737354
190213 19 15770056124827467002
20201158 50 18260833691630698691
20211469 26 17095239202811137910
20711983 171 15266790905515339699
20719005 15 18342457049403865194
21293036 1 18411136943710637816
22485316 2 18409164398892711263
23402539 116 14996275938415729527
3248919 1 15647348380894494768

>  <PUBCHEM_SHAPE_MULTIPOLES>
172.34
7.9
1.07
0.77
0
0
0.01
-0.02
-0.89
0
0.08
0
0
0.29

>  <PUBCHEM_SHAPE_SELFOVERLAP>
275.339

>  <PUBCHEM_SHAPE_VOLUME>
120.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
