325
 OpenBabel05082101303D

 25 25  0  0  0  0  0  0  0  0999 V2000
   -3.7246    0.8995   -0.4418 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5569   -0.2162   -0.1293 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0691   -0.2184   -0.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2356    0.1710    1.1983 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0703    0.6923   -1.2626 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3882    0.9624    0.2664 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3582   -1.4012   -0.2328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7144   -0.2222    0.1561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0036    0.9605    0.3594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0336   -1.4031   -0.1400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2022   -0.2245    0.2561 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8979   -1.2331   -0.3677 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0172    1.2058    1.4834 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3233    0.0702    1.1168 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8976   -0.4798    2.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6134    0.4163   -2.2195 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1564    0.5970   -1.3687 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8451    1.7477   -1.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9218    1.8945    0.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8728   -2.3300   -0.4640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5169    1.8880    0.5993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5747   -2.3321   -0.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6440   -1.1260   -0.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5123   -0.1617    1.3039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3981    0.8616   -1.3572 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 25  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 12  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  9  1  0  0  0  0
  6 19  1  0  0  0  0
  7 10  2  0  0  0  0
  7 20  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
325

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
3
5
2
6
1
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.68
10 -0.15
11 0.42
19 0.15
2 0.14
20 0.15
21 0.15
22 0.15
25 0.4
3 -0.14
6 -0.15
7 -0.15
8 -0.14
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
3 2 4 5 hydrophobe
6 3 6 7 8 9 10 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>
0000014500000002

>  <PUBCHEM_MMFF94_ENERGY>
26.8295

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 17748828509775509381
12932764 1 15430029980932421418
14325111 11 18410294713646002603
14993402 34 18335709359466094340
15310529 11 17168141269076546652
15775835 57 17968104165511607812
16945 1 18272376377277907891
17846911 113 18201146702711039928
18186145 218 17632583738119165737
19026448 4 15791449335738869059
19026448 5 16877943858148918619
193761 8 17620760479148058547
20201158 50 17489594463177945662
20645464 45 17704066335158049714
20645476 183 18041853925061508398
20715346 28 17559962189258670666
21040471 1 18342181042194893922
21293036 1 18343025510000722573
23235685 24 18413106160472449799
23402539 116 17917415519740195788
23402655 69 18198327478548522661
23552423 10 17902232543923713372
23559900 14 18130514111052007300
2748010 2 17984137333987668361
369184 2 18335693970835610490
5084963 1 18338805498669209482
528886 8 18342172271750382291
53812653 166 18201711864514563987

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
5.55
1.27
0.94
0.92
0.24
-0.02
-1.22
-0.24
0.33
-0.08
-0.82
-0.13
-0.04

>  <PUBCHEM_SHAPE_SELFOVERLAP>
447.335

>  <PUBCHEM_SHAPE_VOLUME>
130.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
