641294
 OpenBabel05082101313D

 22 22  0  0  0  0  0  0  0  0999 V2000
    3.7189    0.0099    0.1067 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0618    0.8325    0.1900 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3983   -0.4717   -0.1051 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3691   -0.1485    0.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1585    0.8058   -0.1637 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4285   -1.5877    0.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5421    0.9674   -0.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8122   -1.4262    0.0957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8410   -0.6413   -0.1789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7557    0.3189    0.0757 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2206    1.3440    0.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1931   -0.0030   -0.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4463    1.7002   -0.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0128   -2.5913    0.0735 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9084    1.9869   -0.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4513   -2.2991    0.1972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1827   -1.6379   -0.4517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5069    1.3293    0.3754 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8784    1.9451    0.8902 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9888    1.8141   -0.9209 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3115    1.2828    0.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4418   -1.0372   -0.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  2  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  2  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  2  0  0  0  0
  9 17  1  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
641294

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.36
10 -0.14
11 0.28
12 0.5
13 0.15
14 0.15
15 0.15
16 0.15
17 0.15
18 0.15
2 -0.57
22 0.06
3 0.03
4 0.08
5 -0.15
6 -0.15
7 -0.15
8 -0.15
9 -0.18

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0009C90E00000002

>  <PUBCHEM_MMFF94_ENERGY>
37.5188

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18334014986256658534
11062470 55 18411136943705363049
11471102 20 18410853243951443447
11543360 7 15697712731065864204
12346645 6 18343021056030297214
13380535 76 18409168826571775611
14325111 11 18410574015232182918
14897335 6 18412824702881603031
14993402 34 16415480471218190349
15775835 57 18343020008115993799
17834072 33 18131063874864927759
20279233 1 17603311440569889059
20645477 70 18341048498121818463
23402539 116 17775559853576119893
23402655 69 18271237240967771845
293599 30 18339082691711511468
3071541 37 18335145267563295918
366044 4 18411136965518069522
449060 50 18335423469605712653
449060 62 18411981356040775986
4990 188 17846225461846119230
528886 8 18411412938435880826
53812653 166 18412539950907869856

>  <PUBCHEM_SHAPE_MULTIPOLES>
235.22
8.15
1.4
0.61
5.7
0.27
-0.01
-3.4
0.52
-0.79
0.02
0
0
-0.1

>  <PUBCHEM_SHAPE_SELFOVERLAP>
483.582

>  <PUBCHEM_SHAPE_VOLUME>
135.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
