526762
 OpenBabel05082101313D

 25 25  0  0  0  0  0  0  0  0999 V2000
   -3.9619    0.4645   -0.0807 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6010    0.1803    0.3000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1127    0.0231    0.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2861    1.2604    0.4831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1866    1.1668    0.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5311   -1.1570   -0.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7066   -0.2360   -0.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2883   -1.1618    0.0692 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0929    1.2233   -0.6997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9040   -1.3080   -0.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1529   -0.4554   -0.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8616    0.5188    1.3110 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3197    1.4575    1.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7087    2.1443   -0.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2929    1.6388   -0.9468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7942    1.7566    0.7360 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0668   -2.0774   -0.2562 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1208   -1.5568   -0.9398 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0003   -1.9129    0.8138 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3738   -1.0391    0.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7979    2.2378   -0.4148 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7172    1.0266   -1.7103 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1879    1.2225   -0.7480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2909   -2.3194   -0.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4865   -1.5045   -0.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  2  0  0  0  0
  4  5  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 10  1  0  0  0  0
  6 17  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
526762

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.57
10 -0.15
11 0.5
17 0.15
2 0.14
24 0.15
25 0.06
3 -0.28
4 0.14
5 0.14
6 -0.15
7 -0.12

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
3 2 8 9 hydrophobe
6 3 4 5 6 7 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>
000809AA00000002

>  <PUBCHEM_MMFF94_ENERGY>
16.059

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18410287004301071402
10219947 1 18409731763776918863
11062470 55 17676205775514317549
11471102 20 18411131433478645709
12032990 46 18411986857815027235
12932764 1 17703787067419969602
13690532 89 18336826373634454834
14325111 11 18410011052509800299
14993402 34 18131068268458215965
15775835 57 18337393832923475508
16945 1 18272088330985390624
18186145 218 17675919897911369847
19026448 4 16732701653580159691
193761 8 17620757180676530691
20201158 50 18342458118909004062
20645476 183 18115602585141680742
20645477 70 18411417280542679471
21293036 1 18340488957981572109
23235685 24 18411131454905983309
23402539 116 18130775742245809638
23402655 69 18198325292431222613
23463225 33 18410572842911910890
23552423 10 18335139765609878394
23559900 14 18272653498223604992
2748010 2 17909260626485344089
5084963 1 18411135792981195000
528886 8 18341045302233087747
7364860 26 18343020008812306480

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
5.73
1.48
0.69
1.41
0.01
0.02
0.15
0.56
-0.48
0.03
-0.19
0.08
-0.26

>  <PUBCHEM_SHAPE_SELFOVERLAP>
443.203

>  <PUBCHEM_SHAPE_VOLUME>
129.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
