14257
 OpenBabel05082101303D

 35 34  0  0  0  0  0  0  0  0999 V2000
    0.0139   -1.7346   -0.0522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0111   -0.5972   -0.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3131   -1.3975    0.6853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2816   -0.9859   -0.7926 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0326   -0.1704    0.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3334    0.1266   -0.8312 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3576    0.0769    0.8463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7591    0.6106    0.5553 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0964    1.2795    0.2594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8126    1.7040    0.4611 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3841    1.0882   -1.2212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4254   -2.6300    0.4043 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2503   -1.9938   -1.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2401   -0.3630    1.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5982    0.3054   -0.4928 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0924   -1.2343    1.7473 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9779   -2.2683    0.6309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0236   -1.2585   -1.8232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7227   -1.8779   -0.3306 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4091    0.7238    0.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1960   -0.3411   -0.9475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9360    0.9730   -1.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2110   -0.2404   -1.3772 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1709    0.2553    1.9119 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9931   -0.8143    0.7761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1553   -0.2284    1.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9047    1.0193    1.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0425    1.4089    0.7974 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5133    2.1956    0.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1039    2.0370    1.4623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4309    2.5708   -0.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7099    1.3408   -0.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8459    0.1156   -1.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4801    1.1815   -1.8299 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0781    1.8631   -1.5642 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 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2  4  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3  5  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4  6  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
14257

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
0

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 10 hydrophobe
1 11 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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>
000037B10000001A

>  <PUBCHEM_MMFF94_ENERGY>
-2.433

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

>  <PUBCHEM_SHAPE_FINGERPRINT>
100836 57 18410579482751995944
10681291 71 18341622503183363769
122479 349 18334295391829055026
14123255 52 18413669097736161113
14123260 362 18343590646119007753
1420 369 7925908192816811825
14445660 50 18259701207454712027
15342168 16 18333454235616656397
177051 138 11025801976754795379
17834072 32 18410858801702856632
1798214 20 11671784853567043116
19107657 9 18408881854099729390
20621476 91 15430612782604668969
20645477 70 13973969848051508468
20671657 53 10303806588497467659
20711983 171 18201432588608756822
212847 35 18412260623662837552
21501925 9 8070026662221171534
22485316 2 9799699198733093670
23253445 4 15140967278762777869
23380061 81 18186795864546033522
23402655 69 18202282524424865724
23500284 214 18260268572412915843
23590187 138 18114467871935618404
251288 83 7853571284571292654
32948 21 16917075434174283216
449060 62 18335137574944247418
57483677 103 18411982434220290873
633830 44 18408602556867130046
76465 3 10015587185812720956
8199 26 18342737386541478633

>  <PUBCHEM_SHAPE_MULTIPOLES>
226.37
10.41
1.75
1.03
1.18
0.05
-0.15
-7.63
-0.25
0.31
0.08
-0.36
-0.1
-1.1

>  <PUBCHEM_SHAPE_SELFOVERLAP>
397.524

>  <PUBCHEM_SHAPE_VOLUME>
149.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
