12578
  -OEChem-09042104143D

 26 26  0     0  0  0  0  0  0999 V2000
   -3.3877   -1.2834    0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8775    0.3484   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3921    0.2144    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5231   -0.2593   -1.2601 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5238   -0.2557    1.2609 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5895    1.3552   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8055   -1.0510    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3865   -0.0349   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7999    1.2305   -0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5838   -1.1758    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8350   -0.1654    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7187    1.0772    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1375    1.4158   -0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3844   -1.3447   -1.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6001   -0.0601   -1.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0895    0.1753   -2.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0907    0.1817    2.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6008   -0.0567    1.2730 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3848   -1.3410    1.3127 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0305    2.3485   -0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4115   -1.9529    0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3868    2.1436   -0.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0173   -2.1725    0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5416    1.6676   -0.9018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5392    1.6685    0.9026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7691    0.7692    0.0025 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  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 13  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  9  1  0  0  0  0
  6 20  1  0  0  0  0
  7 10  2  0  0  0  0
  7 21  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 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 12  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12578

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.57
10 -0.15
11 0.42
12 0.06
2 0.14
20 0.15
21 0.15
22 0.15
23 0.15
3 -0.14
6 -0.15
7 -0.15
8 0.09
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
0000312200000001

> <PUBCHEM_MMFF94_ENERGY>
30.7017

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18114175341712788824
11062470 55 17167583782369096093
11132069 177 18341891879020962713
11401426 45 18341040865611005077
11543360 7 15647338605675847907
12032990 46 18341902912728746535
12932764 1 17676200286250844173
13296908 3 18060703896230198581
13760787 19 17385729101133183515
13760787 5 17676488341127845895
14144814 61 18335419075469137995
14325111 11 18410856585499407045
14993402 34 18040722488788411790
16945 1 18410575080373425348
18175812 5 17846780702132796956
18186145 218 18334012804434644204
19026448 4 16845291644000664939
19026448 5 16805323296819379567
193761 8 17689997830187408741
19422 9 17603585239838648458
20279233 1 17846495928695049358
20281407 28 18412830174511409784
20645476 183 17604445101266695358
20645477 70 16558752256777134540
21501925 9 18339632459950995243
23380061 330 18342451573526291231
23402539 116 18271795822664938628
23402655 69 18268977697666000125
23463225 33 18260542286642074890
23559900 14 18343589525796993516
2748010 2 18122343750818108189
449060 50 17131828828507529192
528886 8 18411413995219199833
53812653 166 18343293752035663745
57812782 119 17632857525041093408

> <PUBCHEM_SHAPE_MULTIPOLES>
241.09
6.5
1.33
0.88
0.57
0.03
0
-0.14
0
0.68
0
-0.96
-0.05
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
493.238

> <PUBCHEM_SHAPE_VOLUME>
141.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$