68481
  -OEChem-10241502313D

 21 21  0     0  0  0  0  0  0999 V2000
   -0.4679   -1.8485   -0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0480   -1.4161    0.0008 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4871    0.3523    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6217   -0.4942    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3083    1.7357    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9091    0.0429    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8396   -0.1874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9792    2.2726   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0879    1.4262   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0398    0.7516   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6571   -2.6351   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1394    2.4337    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8168   -0.5504   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1191    3.3497   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0898    1.8456   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0406    1.3678    0.9016 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0387    1.3680   -0.9038 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9585    0.1560   -0.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2457   -2.4783   -0.9109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2455   -2.4788    0.9101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3477   -3.6856   -0.0009 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  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  7  1  0  0  0  0
  4  6  2  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  6  9  1  0  0  0  0
  6 13  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  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
M  END
> <PUBCHEM_COMPOUND_CID>
68481

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
7
8
9
14
1
2
15
12
5
10
6
3
13
11
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.36
10 0.06
11 0.28
12 0.15
13 0.15
14 0.15
15 0.15
2 -0.57
3 0.09
4 0.08
5 -0.15
6 -0.15
7 0.42
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 2 acceptor
6 3 4 5 6 8 9 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>
2

> <PUBCHEM_CONFORMER_ID>
00010B8100000007

> <PUBCHEM_MMFF94_ENERGY>
40.1891

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.238

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17833829369964511141
12423570 1 10790929856121747477
13380535 76 18341604863900456566
161256 15 17691127453772978725
16945 1 18410575114802014820
193761 8 18050286169939758981
20871998 184 18201161060760551062
21040471 1 18338517422100969984
2334 1 17690279730218383525
23552423 10 18118687621368694604
23559900 14 18271814472267467412
241688 4 18121780796596178161
2748010 2 18265338296037803757
5084963 1 17842549656824565624
66348 1 18339640169322345894

> <PUBCHEM_SHAPE_MULTIPOLES>
214.64
3.31
2.7
0.6
2.06
0.47
0
0.41
0
-1.54
0
-0.01
-0.03
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
445.257

> <PUBCHEM_SHAPE_VOLUME>
123.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
