7456
 OpenBabel05082101303D

 19 19  0  0  0  0  0  0  0  0999 V2000
   -2.3892    0.0016   -0.8710 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8204    0.0010   -0.2589 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3393   -0.0032    1.4304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3066   -0.0009    0.1841 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3871   -1.2085    0.1075 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3864    1.2075    0.1114 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7739   -1.2078   -0.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7733    1.2083   -0.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4672    0.0005   -0.1145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7526   -0.0014    0.3400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8207    0.0028   -0.8494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1431   -2.1558    0.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1444    2.1543    0.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3027   -2.1554   -0.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3077    2.1528   -0.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1769    0.0051   -1.8829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1893    0.9020   -0.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1908   -0.8979   -0.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1339   -0.9191   -0.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2  9  1  0  0  0  0
  2 19  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  2  0  0  0  0
  6 13  1  0  0  0  0
  7  9  2  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
  8 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7456

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.43
10 0.63
11 0.28
12 0.15
13 0.15
14 0.15
15 0.15
19 0.45
2 -0.53
3 -0.57
4 0.09
5 -0.15
6 -0.15
7 -0.15
8 -0.15
9 0.08

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 donor
1 3 acceptor
6 4 5 6 7 8 9 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>
3

>  <PUBCHEM_CONFORMER_ID>
00001D2000000002

>  <PUBCHEM_MMFF94_ENERGY>
32.583

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18410295809115779750
11062470 55 17749387057271303983
11401426 45 18340476820773161228
11769659 78 16199877154855538862
12138202 97 17240759605750442819
124424 183 17603578617252181664
12897270 3 18410006645941913525
12932764 1 17603589655123070651
14911166 2 18410296921644217510
14993402 34 18131349717522737118
16945 1 18410863161368481514
20201158 50 18187363207681032923
20645477 70 18263075535621001647
21293036 1 18410290324099762014
23402539 116 16660350494486024647
23402655 69 18337096870759101461
2748010 2 18050577527736002826
29004967 10 18261121754949948496
5084963 1 18131064952448155113
528886 8 18411132545727521290
63268167 104 18413387635428061538

>  <PUBCHEM_SHAPE_MULTIPOLES>
208.77
5.41
1.17
0.88
1.77
0
0.13
0
-1.23
-0.62
0.01
0.7
0
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
433.969

>  <PUBCHEM_SHAPE_VOLUME>
119.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
