12980878
 OpenBabel05082101313D

 24 24  0  0  1  0  0  0  0  0999 V2000
    0.3309   -1.6271   -0.0091 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7815    0.7832    0.1448 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1618    0.7402   -1.3191 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7897   -0.6834    0.5272 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8771   -0.3206    0.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0301   -1.5662    0.5023 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9389    0.5200   -0.3895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1941   -0.4167   -0.1029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5858    0.9660    0.5888 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0737    1.4683   -0.0910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0907   -1.4829   -0.5766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7961    1.6191    0.5654 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6336   -0.3378    1.5551 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2875   -1.8736   -0.5179 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8949   -2.4655    1.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8973   -1.0313    0.9048 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2964    1.4455    0.9810 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0210    1.0251   -0.4057 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9201    2.4034   -0.6372 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0965    1.6947    0.9780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1246   -1.1326   -0.6571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7785   -1.8370   -1.5640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0768   -2.3319    0.1138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1118    2.6185    0.8276 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  8  1  0  0  0  0
  2 12  1  0  0  0  0
  3  7  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  1  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
12980878

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.28
10 0.06
11 0.18
12 -0.01
17 0.15
2 -0.28
24 0.15
3 -0.57
4 0.29
5 0.05
7 0.45
8 -0.04
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 3 acceptor
1 6 hydrophobe
5 2 5 8 9 12 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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>
3

>  <PUBCHEM_CONFORMER_ID>
00C6128E0000001E

>  <PUBCHEM_MMFF94_ENERGY>
28.7502

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 17131833200631196965
11769659 78 18410002222015231538
12897270 3 18342460365213556789
12932764 1 18337122188910763908
14325111 11 18410856568330002968
15536298 74 18413388731314719434
15775835 57 18411709780784574936
16945 1 18124034529050116267
21501502 16 18412545396615164777
228727 97 18270130148084421141
23402539 116 18129375063411501692
23463225 33 18337952294557022634
23552423 10 18336826394692527491
25610 137 18265055902280983123
2748010 2 18409735057800576638
3248919 1 17274826805063105073
369184 2 18410858746031500345
5084963 1 18186516588038449930
57096353 35 18338799038674360974
63268167 104 18186520986311723380
7364860 26 18342459223258690682
8030462 33 18334868237434261150
9939556 21 18338798905482869115

>  <PUBCHEM_SHAPE_MULTIPOLES>
239.07
4.99
1.93
0.86
0.21
0.13
0.11
0.35
0.16
0.2
-0.12
0.14
-0.07
-0.81

>  <PUBCHEM_SHAPE_SELFOVERLAP>
476.784

>  <PUBCHEM_SHAPE_VOLUME>
143.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
