381152
 OpenBabel05082101313D

 25 25  0  0  0  0  0  0  0  0999 V2000
    0.6144   -2.1413   -0.2374 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1314    1.4466   -0.5449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4790    1.4334    0.1727 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6945    0.2488   -0.1928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1525    0.0866    0.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0010    0.3018    0.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0119   -1.0750   -0.1740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4697   -1.0543   -0.0707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6423    0.0870    0.2969 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7628    1.5951    0.1002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7903   -0.9287    0.4375 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3477    2.3992   -0.3040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2977    1.4441   -1.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1208    2.1916   -0.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3532    1.7203    1.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9710   -2.0162   -0.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0620   -0.9242    0.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1219    0.6657   -0.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9060    0.5346    1.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7716    2.0289    1.1049 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8029    1.4234   -0.2009 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3799    2.3334   -0.6088 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9800   -1.5431   -0.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7754   -0.6485    0.8310 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3295   -1.5154    1.2389 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
381152

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.57
10 0.14
11 0.14
16 0.15
2 0.14
3 0.14
4 -0.12
5 -0.28
6 -0.28
7 0.54
8 -0.14
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
3 6 10 11 hydrophobe
6 2 3 4 5 7 8 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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>
13

>  <PUBCHEM_CONFORMER_ID>
0005D0E000000002

>  <PUBCHEM_MMFF94_ENERGY>
22.9701

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18408044022102717265
12251169 10 18409441475617059362
12423570 1 9716476016770006550
14325111 11 18411419535505601889
15775835 57 18343023336599727120
161256 15 18267594498097996071
16945 1 18340486655873820215
193761 8 17834114143550061917
20871998 184 17912934064695509663
21040471 1 18339364187856739726
23235685 24 18410571816414681645
23402655 69 18195793095720023981
23463225 33 18335419045530947826
23552423 10 18260547865857307374
2748010 2 18337675316279046302
369184 2 18408880754530170265
5084963 1 18202280269203012514
528886 8 18339076089829455609
53812653 166 18199466743380681960
7364860 26 18342739620330400908

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
4.57
1.84
0.68
1.05
0.19
0
-0.57
0.83
-0.62
-0.12
-0.01
-0.03
-0.09

>  <PUBCHEM_SHAPE_SELFOVERLAP>
446.477

>  <PUBCHEM_SHAPE_VOLUME>
129.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
