442362
 OpenBabel05082101313D

 42 44  0  0  1  0  0  0  0  0999 V2000
   -2.1957    1.4577    0.5796 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3381   -0.0242    0.5902 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0164   -0.5989    0.2801 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5998   -0.4422    1.7133 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3845   -1.0135    0.0469 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8532   -1.9051   -0.4362 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5775    1.4661    0.4082 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5858   -2.3412   -0.1322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1438    0.2521   -0.1966 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9161   -0.5616   -1.3328 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1267    1.7879   -0.9863 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5395   -1.2460    1.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3132    0.9105   -1.3712 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4641    2.0450    1.5137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4941   -0.4628   -0.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9427    0.6761   -1.6576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3660   -1.3325    2.2871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0356    0.3290    2.3373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9877   -1.8284   -1.5185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5591   -2.6580   -0.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3041    2.0850    0.5004 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5919   -2.9231    0.7987 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9943   -2.9881   -0.9159 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1522   -0.7225   -2.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7742   -1.1791   -1.6267 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4384    2.8394   -1.0258 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3656    1.6840   -1.7571 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1727   -2.0755    0.6923 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1830   -0.3690    1.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1714   -1.4916    2.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6417    1.1703   -2.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1654    1.0990   -0.7101 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4791    1.6435    1.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5439    3.1335    1.4149 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0470    1.8323    2.5037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3243    0.2043   -0.3055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5629   -1.3569   -0.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6541   -0.7662    0.9952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7779    1.7555   -1.7481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8427    0.4727   -2.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1294    0.1604   -2.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9516    1.9848    0.2686 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 42  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  6  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  1  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 11  1  0  0  0  0
  7 14  1  0  0  0  0
  7 21  1  1  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 13  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 13  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
442362

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.68
17 0.1
18 0.1
2 -0.19
3 -0.19
4 -0.2
42 0.4
5 0.09
6 0.09
7 0.09
9 0.38

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
3 9 15 16 hydrophobe
6 2 3 4 5 6 8 rings
6 2 5 7 10 11 13 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

>  <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>
0006BFFA00000001

>  <PUBCHEM_MMFF94_ENERGY>
62.3642

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.483

>  <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 17241064174539275150
10948715 1 17896610659271746268
12423570 1 16817749109690156864
13024252 1 16811534644421605470
13132413 78 18128526077279147640
13172582 1 18338511920079188835
13299463 15 18333740125677322493
13380535 239 17697878425044723767
13380536 237 18052227864313378170
14181834 199 18268409356758040358
144361 1 18115881856525543261
14614273 12 17759498351131871671
14817 1 14144610410344562336
15557651 10 17829925313512131066
15775835 57 18188499084775721054
15881359 60 17251756663179470704
16945 1 17897730846792918111
20511035 2 18335132145989683834
21501502 16 18186811287530805411
22344851 341 17983573297444795402
2334 1 17980196706042230867
23419403 2 16313513768876853872
241688 4 16748477145746835954
2748010 2 17909273820630418403
3286 77 18410565185185545751
5084963 1 17895186684555618011
528886 8 18268435624625048267
549884 4 18342188794320823605

>  <PUBCHEM_SHAPE_MULTIPOLES>
323.4
3.65
2.21
1.55
1.97
0.17
0
-0.23
-0.48
-0.79
0.13
-0.46
-0.42
-0.02

>  <PUBCHEM_SHAPE_SELFOVERLAP>
686.76

>  <PUBCHEM_SHAPE_VOLUME>
184.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
