460
 OpenBabel05082101303D

 17 17  0  0  0  0  0  0  0  0999 V2000
   -1.8322    0.4510   -0.4729 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7285   -2.0744   -0.1111 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4970    0.3048   -0.2461 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0568   -0.9625   -0.0639 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3181    1.4357   -0.1965 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4256   -1.0986    0.1679 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6868    1.2996    0.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2405    0.0324    0.2174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6700    0.6120    0.6701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1063    2.4260   -0.3382 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8634   -2.0829    0.3104 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3214    2.1801    0.0736 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3062   -0.0736    0.3976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4180    1.5358    1.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5768   -0.2450    1.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7067    0.6767    0.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6386   -1.8016   -0.3195 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 17  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
460

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
3
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.36
10 0.15
11 0.15
12 0.15
13 0.15
17 0.45
2 -0.53
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>
1

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <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>
000001CC00000002

>  <PUBCHEM_MMFF94_ENERGY>
31.5148

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
16945 1 18409722950546348964
18185500 45 18337099172418128612
21040471 1 18410854399445468948
23235685 24 18413105056866509680
23552423 10 18043807804631807998
29004967 10 18188213091472510649
5084963 1 18201990002338686449

>  <PUBCHEM_SHAPE_MULTIPOLES>
173.48
2.98
1.73
0.69
1.18
0.49
0.03
-0.63
0.56
-0.18
-0.07
0.13
-0.05
-0.11

>  <PUBCHEM_SHAPE_SELFOVERLAP>
357.653

>  <PUBCHEM_SHAPE_VOLUME>
100.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
