11815
  -OEChem-04162401583D

 17 18  0     0  0  0  0  0  0999 V2000
   -1.5706    2.3656   -0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5704   -2.3656   -0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1231    0.6958   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1231   -0.6958   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1880    0.0000    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2536    1.1913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2535   -1.1914    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2979    1.4219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2979   -1.4219    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4970    0.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4971   -0.7041    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7921    0.0000    0.9100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7925   -0.0001   -0.9090 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3010    2.5058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3010   -2.5058    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4437    1.2382    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4438   -1.2382    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  2  0  0  0  0
  4  7  1  0  0  0  0
  4  9  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  2  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11815

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.57
10 -0.15
11 -0.15
14 0.15
15 0.15
16 0.15
17 0.15
2 -0.57
3 0.09
4 0.09
5 0.12
6 0.42
7 0.42
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 5 anion
5 3 4 5 6 7 rings
6 3 4 8 9 10 11 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>
00002E2700000001

> <PUBCHEM_MMFF94_ENERGY>
25.3712

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.453

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 13000296634183920790
12524768 44 18412549833385200135
12897270 3 18339079418587398046
16945 1 18410573989573012486
18185500 45 18051413169025666742
193761 8 18410573989631034758
19973954 147 18410576201650039980
20871998 184 18201159944016378015
21040471 1 18266741285886250788
2334 1 17978228592727869602
23552423 10 18188772880583040702
23559900 14 18055079766661315430
241688 4 18194683889247916347
2748010 2 18051409866185110732
5084963 1 18058724689522181633
528886 8 18267580384851233538

> <PUBCHEM_SHAPE_MULTIPOLES>
214.64
3.21
2.21
0.6
0.9
0
0
0
0
-0.9
0
0.03
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
474.857

> <PUBCHEM_SHAPE_VOLUME>
117.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$