80354
 OpenBabel05082101303D

 47 46  0  0  0  0  0  0  0  0999 V2000
   -2.9127    1.2768   -0.0107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8474    0.9572    1.2051 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5962   -2.2144   -0.8476 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5140   -2.2077    0.3797 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2716   -2.9432   -0.6097 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8196   -1.4174    0.2364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5691   -2.3217    0.5103 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6021    0.0784   -0.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9298   -0.8560    0.2558 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9063    0.8806   -0.0612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7450   -0.2771    1.4171 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6922    2.3793   -0.2766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1397    1.1750    1.1765 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0176    3.1162   -0.3991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2687    1.1485    0.1445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9398    1.2811   -1.2025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0672   -0.0557   -1.9118 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3995   -1.1973   -1.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1219   -2.7153   -1.6704 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7645   -3.2448    0.6359 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9844   -1.7950    1.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3068   -2.9411   -1.5414 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4709   -3.9932   -0.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4099   -1.5522    1.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4090   -1.8389   -0.5867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0625   -2.4264    1.4756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4966   -2.9022    0.5971 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9654    0.4845    0.7896 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0672    0.2291   -0.9503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0252   -0.2496    0.1432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4932   -0.7817   -0.6816 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5317    0.4833   -0.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4627    0.7274    0.8719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1653   -0.3427    2.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6487   -0.8838    1.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1189    2.7961    0.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1048    2.5433   -1.1874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2433    1.7894    1.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6695    1.5864    2.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5971    2.7432   -1.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8433    4.1861   -0.5499 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6191    2.9943    0.5074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9300    1.7220   -1.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3814    1.9956   -1.8178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0813   -0.4961   -2.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6410   -0.7651   -1.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5737    0.0673   -2.8736 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 15  1  0  0  0  0
  2 15  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  6  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5  7  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  8  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 12  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 13  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 14  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
80354

>  <PUBCHEM_CONFORMER_RMSD>
1.2

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
13 0.28
15 0.66
16 0.06
2 -0.57

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 14 hydrophobe
1 17 hydrophobe
1 2 acceptor

>  <PUBCHEM_HEAVY_ATOM_COUNT>
17

>  <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>
000139E200000018

>  <PUBCHEM_MMFF94_ENERGY>
3.5369

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10730089 43 17168154450811168222
14251732 14 16630519678793204271
14251757 5 17559939086941323223
14251764 30 11239991291574448381
14251764 38 18118961386705834924
14251764 75 18340785813637772432
14257110 125 18410298055652876264
14767858 380 18130212844296200207
14774955 27 18409729560516724830
15003188 8 18261947557419499308
1768 210 18128527357179713324
17834072 32 18411426145950783480
193927 3 10879999042925808022
19784866 135 7997976764522240230
20621476 21 13686008860743922573
212916 134 15792018831354429155
21388113 180 18260543398960003324
2838139 119 18335699416980670828
328317 168 18340485578048233275
445580 182 12829749835237581398
474 4 18340486664564319354
56633871 153 11097851904123853664
6327066 14 18337672022614591508
88748 71 10015594900027652272

>  <PUBCHEM_SHAPE_MULTIPOLES>
338.11
13.91
3.58
1.3
2.47
0.59
0.15
-14.27
3.59
4.83
0.52
-2.09
-0.09
-0.59

>  <PUBCHEM_SHAPE_SELFOVERLAP>
616.138

>  <PUBCHEM_SHAPE_VOLUME>
215.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
