9016
 OpenBabel05082101303D

 20 20  0  0  0  0  0  0  0  0999 V2000
    2.7560   -0.2540   -0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7559   -0.2540   -0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3950   -0.2543   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3948   -0.2538    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6976    0.9538    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6973    0.9540    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6973   -1.4623   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6976   -1.4620    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4051    1.0165   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4054    1.0163   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1770    1.9269    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1766    1.9272    0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2350   -2.4066   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2356   -2.4060   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1800    1.5833    0.9096 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1796    1.5839   -0.9096 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4838    0.8283   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1810    1.5837    0.9084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4840    0.8278   -0.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1791    1.5832   -0.9107 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  9  1  0  0  0  0
  2  4  1  0  0  0  0
  2 10  1  0  0  0  0
  3  5  2  0  0  0  0
  3  7  1  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  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
M  END
>  <PUBCHEM_COMPOUND_CID>
9016

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.36
10 0.28
11 0.15
12 0.15
13 0.15
14 0.15
2 -0.36
3 0.08
4 0.08
5 -0.15
6 -0.15
7 -0.15
8 -0.15
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <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>
0000233800000002

>  <PUBCHEM_MMFF94_ENERGY>
42.0102

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18260831479511531533
11062470 55 18411136935142023077
13380535 76 18410572889935186919
14325111 11 18410856563940051105
16945 1 18410575084663137378
193761 8 17546446678628396552
20871998 184 18056486277042995599
21040471 1 18410855494535554819
23235685 24 18410851062081735141
23402655 69 18269259181185114109
23552423 10 18192152598738081854
2748010 2 18123469650651058852
29004967 10 18114471080186056235
369184 2 16298377002835081128
528886 8 18411414020667211267
53812653 166 18342171180670472720

>  <PUBCHEM_SHAPE_MULTIPOLES>
194.06
4.83
1.49
0.6
0
0.29
0
-1.99
0
0
0
0
-0.01
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
397.004

>  <PUBCHEM_SHAPE_VOLUME>
112.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
