5463914
 OpenBabel05082101313D

 44 43  0  0  0  0  0  0  0  0999 V2000
    1.6667    0.3677    0.6166 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7223    0.9401    1.4922 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3108    0.5769   -1.1831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0999    1.5107   -1.2364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0527    0.6158    0.1565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0583    1.1280   -0.1819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2886   -0.2828    0.2622 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1671    2.0438   -0.2538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9735   -1.7715    0.1135 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2074    1.6985    0.8047 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8166   -1.5367   -0.7269 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3037   -1.3243    0.7058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9376   -2.2233    1.1316 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9572    0.1185    1.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7721   -1.1152   -1.7635 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1083   -0.7462   -0.9436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0052    0.8552   -1.9850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9757   -0.4442   -1.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6520    1.4566   -2.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4251    2.5464   -1.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3819    1.6490    0.3302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3819    0.3812    0.9868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4761    1.2124    0.8260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7576    0.0836   -0.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0164    0.0061   -0.5053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7696   -0.1089    1.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1418    3.0881   -0.1287 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6208    1.9480   -1.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8975   -2.3418    0.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6252   -1.9987   -0.8996 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7714    1.7774    1.8067 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0268    2.4226    0.7261 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0308   -2.6043   -0.8579 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0565   -1.6444    1.4364 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4201   -1.9458    0.8966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9443   -1.8223    0.9095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2190   -1.9262    2.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8539   -3.3151    1.1136 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6163   -0.0319   -1.7818 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0979   -1.4109   -2.7671 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8103   -1.6023   -1.5717 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9445    0.3356   -0.9060 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8575   -1.0062   -0.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5348   -0.9786   -1.9257 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 14  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  7  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 13  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 33  1  0  0  0  0
 12 14  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5463914

>  <PUBCHEM_CONFORMER_RMSD>
1.2

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
10 0.28
12 0.06
14 0.66
2 -0.57

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 13 hydrophobe
1 2 acceptor
3 11 15 16 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <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>
00535F6A0000001D

>  <PUBCHEM_MMFF94_ENERGY>
9.0795

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
11128504 68 16081092567062772037
11543360 7 16226051041712775724
117890 22 18337674234527757147
12596602 18 15338826599705357879
12633257 1 14189570836621020393
13255334 9 18335139851535598299
13402501 40 18412550898695845399
13533116 47 18198059382346939811
13675066 3 17988636389888286569
13911882 115 18341049726381705720
14251732 14 18114474408664534374
14251757 5 17822023041923952899
14251758 9 16845302579525893025
14251764 30 17488481701660802718
14252887 29 18201430389701721272
14386348 63 18412827966930063015
14617045 38 18186525380533110339
15537594 2 17821733806331163539
15880784 105 17489583498306079407
18915474 69 17603591832792873823
193927 3 18273218573135986861
19782 4 9007052465818010909
20281475 54 18188206507424964777
20403669 9 18408319999806431011
20621476 21 18341622507199243670
20645477 70 17844218809996900716
20693207 138 18187076282818371085
20871999 31 17822017492551295392
2215653 11 18410846656283942957
23016692 55 17967254200469133757
23590187 173 8574711299573468956
23590187 39 18410855447528122621
5352402 22 18060702792703210863
574716 61 15140969499525042615
7471813 234 14346334772398790140
8217 86 18260559951568380166

>  <PUBCHEM_SHAPE_MULTIPOLES>
317.53
12.43
2.3
1.44
4.91
0.26
-0.2
7.14
-0.18
1.19
0.18
-1.08
0.07
2

>  <PUBCHEM_SHAPE_SELFOVERLAP>
583.703

>  <PUBCHEM_SHAPE_VOLUME>
201

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
