83763
 OpenBabel05082101303D

 31 31  0  0  0  0  0  0  0  0999 V2000
   -3.9324    0.2023    0.0565 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1318    0.3695    0.6927 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6289   -0.1317   -0.4896 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2427    1.4694    0.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4823   -1.0250    0.6178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2361    1.1501    0.2660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4783   -1.1531   -0.5608 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5097    0.3810    0.0289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8841   -0.7457    0.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4121   -0.6839    0.6478 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3813    0.1670   -1.4776 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2730    0.5991    1.7584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8755    0.1571   -1.5210 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3984    1.6671   -0.9733 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699    2.4165    0.5922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0953   -1.1798    1.5399 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1934   -1.8519    0.5945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4488    1.0501    1.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8425    1.9911   -0.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0380   -1.0222   -1.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8791   -2.1738   -0.5900 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9691    1.3629    0.2018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7274   -1.0093    1.1833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1963   -1.6482   -0.4031 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2103   -1.6945    0.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4558   -0.4715    0.3870 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3474   -0.6826    1.7409 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0691   -0.8493   -1.7305 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3811    0.2707   -1.9209 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7651    0.8833   -2.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0952    0.3898   -0.8837 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 31  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  1  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 13  1  6  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 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
83763

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
9
3
5
8
7
2
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.68
31 0.4
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
3 8 10 11 hydrophobe
6 2 3 4 5 6 7 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>
0001473300000009

>  <PUBCHEM_MMFF94_ENERGY>
30.0927

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18335697252021715736
10219947 1 18272089409285945419
10353120 184 18411987965826775997
11062470 55 12391513096087483155
12032990 46 18411985762476995515
12423570 1 8464596803627065676
12932764 1 13912593991970559251
14325111 11 18410008870687571473
14993402 34 18342458170690938549
15310529 11 17313095362965195669
15775835 57 18041283256924911356
16945 1 18202008732611865111
193761 8 17692532213116257867
19422 9 18041283244087514499
20201158 50 17275109431312590918
20645476 183 17896615040270432294
23235685 24 18412820296234308955
23402539 116 17988065747394795380
23402655 69 8502113803347743571
23463225 33 18336542720666031570
23552423 10 18048312537650587700
2748010 2 18055353530957724399
29004967 10 16056879135155045464
5084963 1 17748821904237042996
53655031 270 18411698742929322201
57812782 119 15285355132731840454

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
5.17
1.28
0.99
1.64
0.14
0.25
-0.64
-0.11
0.1
-0.08
-0.61
-0.04
-0.24

>  <PUBCHEM_SHAPE_SELFOVERLAP>
425.905

>  <PUBCHEM_SHAPE_VOLUME>
133.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
