8181
 OpenBabel05082101303D

 53 52  0  0  0  0  0  0  0  0999 V2000
    5.2982    2.1391    0.9085 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685    0.2077    0.4309 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9481   -1.9078    0.3905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0371   -3.1214    0.1939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1122   -2.2330    1.3289 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1704   -2.8451   -0.7093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0022   -1.0081    1.5525 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1105   -1.7274   -0.2455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5728   -0.4890    0.2312 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2636   -1.4568   -1.2146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4485    0.7581    0.3923 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1186   -0.2803   -0.7393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0806    1.2299   -0.9198 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2831    0.0570   -1.6784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9530    2.4776   -0.7566 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1181    1.2699   -1.2713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1913    3.6924   -0.2498 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7179    1.1186    0.1065 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7970    2.1186    2.2495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3025   -1.6105   -0.6004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3860   -1.0682    0.8116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6163   -3.9474   -0.2366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6738   -3.4649    1.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7268   -2.5738    2.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7092   -3.0532    0.9123 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7473   -3.7733   -0.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1968   -2.6036   -1.7150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8215   -1.2773    2.2292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4250   -0.2160    2.0445 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5124   -1.9827    0.7424 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5445   -0.7970   -0.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7723   -0.2143   -0.4616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1575   -1.2838   -0.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8863   -2.3544   -1.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8626   -1.2368   -2.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2442    0.5485    1.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8291    1.5545    0.8199 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5093   -0.5081    0.2599 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4834    0.6081   -0.6346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2908    1.4342   -1.6530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6965    0.4230   -1.3348 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8899    0.2326   -2.6873 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9389   -0.8203   -1.7481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7845    2.2618   -0.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3958    2.7209   -1.7299 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4915    2.1692   -1.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9387    1.4300   -1.9792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3128    3.8943   -0.8707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8641    3.5608    0.7855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8363    4.5768   -0.2787 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3876    2.9835    2.7781 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8888    2.1917    2.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4708    1.2077    2.7604 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  2 18  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4  6  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5  7  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6  8  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7  9  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 10  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 11  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 12  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 13  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 14  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 15  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 16  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 17  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 18  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 17 50  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
8181

>  <PUBCHEM_CONFORMER_RMSD>
1.4

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
16 0.06
18 0.66
19 0.28
2 -0.57

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
15

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 17 hydrophobe
1 2 acceptor

>  <PUBCHEM_HEAVY_ATOM_COUNT>
19

>  <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>
00001FF500000036

>  <PUBCHEM_MMFF94_ENERGY>
6.4814

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10049733 73 12324540743877666553
10883706 17 8862128063994094512
10904742 38 18341325669419693369
12778500 126 18114175316597113170
13103583 49 16081373011068477159
13383661 66 7997973504642355076
13878862 14 17060340752092864224
14223995 32 18409727348398135932
14251764 30 9295281751348547307
14429114 114 18046627803335117749
16079462 125 18343306997820305858
1768 210 18412540986659853861
19438510 23 18114748136195366179
195137 95 18411973655301850440
21196832 93 12031492324419242860
22765269 38 18413672404945725879
270888 7 18334580097327872127
2748736 6 18335138691767841013
2838139 119 18412823616102013359
3862424 121 10954011500214215416
393628 179 18410843370355269957
437795 171 17552906734750151296
7062679 13 11167934715765386479
8217 86 10519985958816796326
8863177 126 9655281619400682103
9980921 177 17823411596012376003
999808 66 11169905091608893770

>  <PUBCHEM_SHAPE_MULTIPOLES>
379.27
21.29
4.15
1.63
1.76
0.53
-0.51
25.1
-1.02
4.85
-0.37
-2.02
0.45
4.12

>  <PUBCHEM_SHAPE_SELFOVERLAP>
691.01

>  <PUBCHEM_SHAPE_VOLUME>
241.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
