6428802
 OpenBabel05082101313D

 23 24  0  0  0  0  0  0  0  0999 V2000
    0.3179    1.4226   -0.0258 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3178   -1.4226   -0.0257 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0104    0.0000    0.2987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1980    1.2345   -0.1270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1980   -1.2345   -0.1274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8037    0.6912   -0.0510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8036   -0.6912   -0.0510 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4557    0.6939    0.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4557   -0.6939    0.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7332    1.4629    0.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7333   -1.4628    0.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1152   -0.0002    1.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0210    0.0000   -0.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3536    2.0792    0.5489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4295    1.5264   -1.1562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4294   -1.5260   -1.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3536   -2.0793    0.5483 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2978    1.2355    0.9549 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3476    1.2364   -0.8317 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5380    2.5408    0.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2982   -1.2350    0.9546 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5381   -2.5407    0.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3473   -1.2367   -0.8320 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  1  8  1  0  0  0  0
  2  7  2  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  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
M  END
>  <PUBCHEM_COMPOUND_CID>
6428802

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.62
10 0.14
11 0.14
2 -0.62
4 0.14
5 0.14
6 0.17
7 0.17
8 0.17
9 0.17

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
5 3 4 5 6 7 rings
6 1 2 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>
1

>  <PUBCHEM_CONFORMER_ID>
0062188200000001

>  <PUBCHEM_MMFF94_ENERGY>
29.2465

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.411

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 10482510728428792447
13380535 21 18338530727751313026
13380535 76 18265329680618231578
14128692 85 18411422774037511222
14325111 11 18410856572619870857
15775835 57 18342746259722287993
16945 1 18410571786154569383
17844478 74 18041292010305676241
19973954 147 18410575071836355209
20645477 70 18411414004052279919
21040471 1 18338799038795744692
21501502 16 18411981368640782767
23402655 69 18341316831015224061
23463225 33 18408602543944758978
23552423 10 18333732420390052598
2748010 2 18410009931402010436
369184 2 18411980265103187073
5084963 1 18272086071927661963
528886 8 18411415154554453657
53812653 166 18200590431527073232
63268167 104 18412547617203070625
7364860 26 18343584040817846526

>  <PUBCHEM_SHAPE_MULTIPOLES>
216.41
4.34
1.77
0.61
0.09
0
0
0
-0.2
-0.64
0.03
0.04
0
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
460.528

>  <PUBCHEM_SHAPE_VOLUME>
120.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
