15775286
 OpenBabel05082101323D

 35 35  0  0  1  0  0  0  0  0999 V2000
   -0.9490    1.7144    1.4084 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5256   -0.5141   -0.8135 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6712   -0.6233    1.3302 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0626   -0.2737    0.4623 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2053   -0.3353   -0.5604 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1596    0.9859   -1.3234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2063   -0.9450   -0.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7083    2.0283   -0.3096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1627    1.2177    0.6107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3822   -0.7012    0.9042 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5317   -0.5081    0.1200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6636   -1.3491    0.3770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0669   -0.7633   -0.9759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2851    0.7389   -0.8898 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8516   -0.6721   -0.2988 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3330   -0.6853    1.4399 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0872   -1.1927   -1.2343 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4104    0.9138   -2.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1044    1.2766   -1.7925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0346   -2.0225   -0.1523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4305   -0.5513   -1.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1436    2.8356   -0.7808 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5528    2.4266    0.2598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1501   -1.1381    1.8836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6031    0.3487    1.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5233   -2.4318    0.2770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4706   -1.1988    1.1042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3517   -1.0061   -1.7671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0126   -1.2323   -1.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9363    1.0030   -0.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7645    1.0948   -1.8080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3423    1.2848   -0.7912 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9446   -1.6308    0.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0984    0.1566    0.3717 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5471   -0.6604   -1.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 11  1  0  0  0  0
  2 15  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 16  1  1  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 17  1  6  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 10  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
 10 12  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 12 13  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 14  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
15775286

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
32
33
8
30
22
28
34
20
38
9
11
31
12
6
41
18
40
7
26
16
25
42
4
3
14
15
21
19
5
36
17
24
10
43
23
35
27
2
29
39
13
37

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.57
11 0.66
15 0.28
2 -0.43
3 -0.57
4 0.06
5 0.06
8 0.06
9 0.45

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 14 hydrophobe
1 3 acceptor
4 7 10 12 13 hydrophobe
5 4 5 6 8 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

>  <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>
3

>  <PUBCHEM_CONFORMER_ID>
00F0B63600000021

>  <PUBCHEM_MMFF94_ENERGY>
21.7591

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.401

>  <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18411423942400439235
10922049 32 9367349249407129476
12251169 10 14836402540710146478
12346645 44 11458692916072183335
124424 183 18407758153532861359
13134695 92 17917704755702153137
13214271 11 12175626144411349179
13549 16 17603301548785433007
13571099 22 18410855507515233349
14289901 80 13183029527070886151
14943859 89 10809345555095625326
14993402 34 18333455339402340566
15775835 57 8718550480181936074
15848700 24 18272642459070750247
16945 1 18340497711135418923
17041 50 18260542359793636509
17834072 14 18272081716899519089
17834072 8 18334570227213262823
18186145 218 18040997379822934995
200 152 18408605851048672822
20279233 1 12967142618386297935
20645477 56 8069737461015163310
20671657 53 18335428975474425756
20711985 327 17131837602993768185
22112679 90 18125191331405416040
22224240 67 8574423241076649173
22802520 49 18115027519459816525
23402539 116 18130788927753333686
23402655 69 16588015780309631567
23532345 42 18271796939187650098
23557571 272 16773804662633745473
23559900 14 18411698799170078834
25 1 14634865340482680313
2916195 48 11891340884684003846
366044 4 7781515906325000088
4047638 21 12324242767619798254
474229 33 11023816284472185837
633830 44 13335006180235479491
74978 22 18188770677502376587
81228 2 17987256438307485233
93112 12 17895192268266596255
9882013 296 11312055465749732037

>  <PUBCHEM_SHAPE_MULTIPOLES>
291.09
7.9
1.62
1.21
0.21
0.72
-0.11
-2.98
2.22
0.34
-0.16
0.18
0.21
0.01

>  <PUBCHEM_SHAPE_SELFOVERLAP>
577.177

>  <PUBCHEM_SHAPE_VOLUME>
175.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
