8499
 OpenBabel05082101303D

 22 22  0  0  0  0  0  0  0  0999 V2000
    3.4051   -0.5750   -0.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8315   -0.7546   -0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6228    1.5379    0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6810    0.1543    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0653   -0.3360    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2177    1.2209    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2068   -1.1576    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5908    0.9758    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1664   -1.4028    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1128    0.4096    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2676    0.5618   -0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2580   -0.6343   -0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1318    2.2502    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8688   -2.0188    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2327    1.8501    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5306   -2.4265    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1465    1.1601    0.9072 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1442    1.1592   -0.9119 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2964    0.1868   -0.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6847   -1.6407   -0.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5909   -0.1092   -0.9023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5930   -0.1097    0.8976 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2 10  1  0  0  0  0
  2 12  1  0  0  0  0
  3 10  2  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  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 15  1  0  0  0  0
  9 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
8499

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.36
10 0.63
11 0.28
12 0.28
13 0.15
14 0.15
15 0.15
16 0.15
2 -0.43
3 -0.57
4 0.09
5 0.08
6 -0.15
7 -0.15
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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>
0000213300000002

>  <PUBCHEM_MMFF94_ENERGY>
42.1616

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18409732863267499598
11062470 55 12251899300120759583
11806522 49 18410290358660070783
12032990 46 18412832360850424862
12932764 1 16844995845271124863
13380535 76 18408324406079048786
13690532 89 18408321077653116842
14252887 29 18060150837618472207
14325111 11 18410575059157097184
14993402 34 18260271867011307124
16945 1 18410855485908644994
18522853 276 18412826893325369625
193761 8 17690280838351321570
200 152 18201992244970861773
20201158 50 18335422370015307931
20645477 70 18268705022491787799
21293036 1 18411139151629770158
23402539 116 18336538395929389759
23402655 69 18268415864166568949
23463225 33 18334856074403493802
2748010 2 18195246615852631574
3312278 4 18341613664061755257
528886 8 18411131407545285672
8809292 202 18115030830626777779

>  <PUBCHEM_SHAPE_MULTIPOLES>
229.35
6.73
1.41
0.59
0.54
0.07
0
-0.13
0.01
0.15
0
-0.02
0
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
474.147

>  <PUBCHEM_SHAPE_VOLUME>
132.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
