61403
 OpenBabel05082101303D

 35 35  0  0  1  0  0  0  0  0999 V2000
    0.8996   -1.4182   -0.5528 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6820    0.1075   -0.2847 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8507   -1.7346    1.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2710   -1.1445   -0.8495 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6267   -1.4375    0.8418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7492   -0.6793    0.4762 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9329    1.2016   -0.7975 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4302    2.4846   -0.1496 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1468   -2.2197   -0.2187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0126   -1.0350    0.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2947    0.6267    0.3828 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2847    2.4477    1.3611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8429   -0.0599   -0.5218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1249    1.6019   -0.1699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3990    1.2586   -0.6222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0865   -2.7032    0.6149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0548   -1.8082    2.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4003   -1.1321   -1.9371 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1658   -2.2682    1.3103 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9565   -0.5254    1.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8678    1.0755   -0.6823 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1235    1.2705   -1.8759 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4909    2.6263   -0.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8818    3.3414   -0.5557 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2519   -2.0943    0.8644 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1634   -2.1485   -0.6215 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7604   -3.2232   -0.4219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3684   -2.0585    0.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3768    0.9553    0.8455 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8471    1.6200    1.8041 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6668    3.3775    1.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2368    2.3516    1.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8358   -0.3267   -0.8720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7915    2.6346   -0.2192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0482    2.0194   -1.0456 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4  9  1  0  0  0  0
  4 18  1  6  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 12  1  0  0  0  0
  8 23  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 13  1  0  0  0  0
 10 28  1  0  0  0  0
 11 14  2  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 15  2  0  0  0  0
 13 33  1  0  0  0  0
 14 15  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
61403

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.56
10 -0.15
11 -0.15
13 -0.15
14 -0.15
15 -0.15
2 -0.56
28 0.15
29 0.15
3 0.14
33 0.15
34 0.15
35 0.15
4 0.56
5 0.28
6 -0.14
7 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 12 hydrophobe
1 2 acceptor
6 6 10 11 13 14 15 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>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0000EFDB00000020

>  <PUBCHEM_MMFF94_ENERGY>
37.5202

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.335

>  <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18408044030534344405
13134695 92 18271238310250948814
13294875 104 17895181165570421234
13897977 150 18339364192183543913
14250199 8 18411984641659050583
14251745 187 18261394425328462052
15536298 74 18411417310912976765
15775835 57 17678466268331481447
15852999 172 18263636445316874616
17041 50 18267874895370465174
17802600 8 18261671484936081847
18186145 218 18186798046315248559
21524375 3 17983865767996401278
21947302 44 18409730690024597320
220403 375 18122902290209375322
22096605 113 18270679882449748991
22802520 49 18336838549433910651
23402539 116 17981880852844766534
23419403 2 15436449883155738283
23557571 272 17897736585275648035
23559900 14 18408039632435059892
23590187 152 17837768190125336800
2748010 2 18189630491026056019
2803657 2 17908437861255043552
3286 77 18335137557564152526
5262128 65 17987252048470743134
526903 126 18336263556756272513
57483677 104 18412543236289007800
6049 1 18116174279448043459
7364860 26 18342173362793212800
7832392 63 17981047414324699273
8050 44 18338516459928218369
81228 2 17316506160115735459
9709674 26 18336831986681872591
9981440 41 18048310334765044480

>  <PUBCHEM_SHAPE_MULTIPOLES>
296.95
6.24
2.85
1.05
2.35
0.76
-0.19
0.79
1.25
-2.52
-0.44
-0.32
0.1
0.95

>  <PUBCHEM_SHAPE_SELFOVERLAP>
588.117

>  <PUBCHEM_SHAPE_VOLUME>
177.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
