31283
 OpenBabel05082101303D

 50 49  0  0  0  0  0  0  0  0999 V2000
    4.7968    1.1817    0.5313 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118    0.5046   -1.6505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2329   -1.5153    0.2354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7376   -1.7725    0.4358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8826   -0.9966    1.5202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0790   -2.2603   -0.8560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3757   -0.6924    1.3678 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4095   -2.5488   -0.6465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6706    0.4218    0.3614 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1636   -1.2881   -0.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1679    0.7333    0.3028 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1175   -0.1520   -1.2516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4693    1.8235   -0.7252 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8971    1.0995   -0.8447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9596    2.1122   -0.8105 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3889    0.8737   -0.7350 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2009    1.0504    0.7748 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4891    1.4254    2.2129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7306   -2.4393   -0.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3523   -0.7864   -0.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2829   -0.8359    0.7733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5932   -2.5139    1.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7581   -1.7438    2.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3644   -0.0900    1.8562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2366   -1.5439   -1.6687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5654   -3.1911   -1.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9036   -1.6067    1.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7707   -0.4051    2.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8361   -2.9405   -1.5772 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5370   -3.3247    0.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1162    1.3264    0.6385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3365    0.1271   -0.6391 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8252   -0.9281    0.7546 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2125   -1.5763   -0.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7215   -0.1776    0.0439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5171    1.0534    1.2920 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5002   -0.5223   -2.2107 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0809    0.1586   -1.4189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1075    1.5151   -1.7130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9379    2.7442   -0.4578 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7450    1.8963   -1.5819 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5071    1.4787    0.1076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5160    1.2182   -1.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3489    2.4529    0.1542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1521    2.8954   -1.5504 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7523    1.7157    0.1011 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5073    0.0140    0.5942 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1713    2.4538    2.4140 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9303    0.7801    2.8987 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5563    1.3357    2.4341 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  2 16  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  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  7  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  8  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 12  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 13  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 14  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 15  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 16  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 17 18  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
31283

>  <PUBCHEM_CONFORMER_RMSD>
1.2

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
14 0.06
16 0.66
17 0.28
2 -0.57

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 15 hydrophobe
1 2 acceptor

>  <PUBCHEM_HEAVY_ATOM_COUNT>
18

>  <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>
00007A3300000019

>  <PUBCHEM_MMFF94_ENERGY>
3.1549

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
11961588 58 16630524055122623374
12403259 118 18116157838307991847
12778500 126 17167857539527186944
13103583 49 16298388014836127994
14123256 34 8574713511719068225
14251764 30 11386357145639933592
15350500 185 17917134079076089112
193927 3 7997694164216611827
195137 95 18337099094866715593
20567600 254 18343866623442575362
20621476 21 11025792093861143248
21150785 3 14836402544936587505
21304303 282 17915728971909583254
22765269 38 18342457041220112555
2748736 6 18409449202300615773
2767999 5 18272938244989293514
2838139 119 18335136531599530005
312425 54 15864354696218125912
465052 167 8430310242959438307
5283384 27 18272365386467413449
53917941 68 17917427687087789751
8217 86 10807935963798126195

>  <PUBCHEM_SHAPE_MULTIPOLES>
358.69
20.81
2.61
1.61
14.5
0.89
0.48
-21.15
2.46
1.02
-0.36
-1.77
-0.32
2.93

>  <PUBCHEM_SHAPE_SELFOVERLAP>
654.215

>  <PUBCHEM_SHAPE_VOLUME>
228.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
