86597
 OpenBabel05082101313D

 39 39  0  0  1  0  0  0  0  0999 V2000
   -1.3134    0.1611    0.2934 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9436   -1.2036   -0.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1009    1.2758   -0.4155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4053   -1.2535    0.4493 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1317    0.1919   -0.1033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1909   -0.0148    0.1009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5894    1.1167   -0.3039 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8620   -0.9398   -0.0982 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6349    1.5533   -0.4907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6814   -0.1173    0.2345 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3133   -1.1119   -0.4489 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1813   -0.1639    0.3303 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5013    0.0622    0.1893 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1970    1.0734    1.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4034   -0.6296   -0.7925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3685    0.3445    1.3763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4599   -2.0276    0.5262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8903   -1.4251   -1.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8805    1.3022   -1.4904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8435    2.2534    0.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4439   -1.3912    1.5373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8787   -2.1334   -0.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1902    1.9837   -0.5664 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4331   -1.8869    0.2063 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6965    1.5637   -0.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1430    1.9394   -1.3879 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5007    2.2635    0.3321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1846    0.8221   -0.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9526   -0.3744    1.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0703   -0.8936   -0.4322 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6110   -2.1388   -0.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4432   -0.9721   -1.5276 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6884    0.3821    1.1355 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5138    1.5644    1.7632 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9837    0.5890    1.6500 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6545    1.8540    0.4454 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8472    0.0990   -1.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8724   -1.3726   -1.3948 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2109   -1.1486   -0.2657 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
  1  5  1  0  0  0  0
  1 16  1  1  0  0  0
  2  4  1  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3  7  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4  6  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5  8  2  3  0  0  0
  5  9  1  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  7 23  1  0  0  0  0
  8 11  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 12  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  2  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
86597

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 0.14
10 0.14
11 0.28
12 -0.29
13 -0.28
14 0.14
15 0.14
23 0.15
24 0.15
3 0.14
33 0.15
4 0.14
5 -0.28
6 -0.28
7 -0.29
8 -0.29
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 9 hydrophobe
3 13 14 15 hydrophobe
6 1 2 3 4 6 7 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
000152450000003F

>  <PUBCHEM_MMFF94_ENERGY>
26.2752

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10912923 1 16443067201180089160
10968037 39 18260832609483510895
11132069 177 18408602569841156836
11401426 45 18334011700902173583
12236239 1 16298385751504134595
12815109 37 18333449846091514267
13081056 2 18272368664097016336
13214271 11 18411414020667302366
13288520 33 18408044005181239607
14123238 8 18113338600299671175
1420 363 18411705378342752743
14251764 46 18060419105760469707
15048467 5 17846780706628211481
15375358 24 18412263925944328094
17834072 33 16415472783284681478
17834076 25 17489588952534477235
17844677 252 17918000451447300320
18522853 276 18409168805344540621
200 152 17918272052336024923
20279233 1 18341902878448278895
20645477 56 18262520286828460413
20645477 70 17631738158318065998
21267235 1 18334868220544626595
22854114 59 18201717366842365136
2297311 6 18339371789891000500
23035841 295 18334861593399721330
23402539 116 18261105288404155239
23532345 42 18333729135225426324
23557571 272 18335709286689124828
23559900 14 18264210219126114526
23622692 118 18055626472504954783
3545911 37 18411140216845190446
42788 4 18273215291738644770
449060 50 18131068234040461630
5104073 3 18264209114955133419
5374978 207 18335413552842789530
542803 24 15985106314259472443

>  <PUBCHEM_SHAPE_MULTIPOLES>
308.69
12.44
1.42
0.82
4.88
0.15
0.04
0.09
1.29
-0.19
-0.08
0.57
0.07
0.91

>  <PUBCHEM_SHAPE_SELFOVERLAP>
606.279

>  <PUBCHEM_SHAPE_VOLUME>
184.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
