10271
  -OEChem-05102404493D

 20 20  0     0  0  0  0  0  0999 V2000
    0.5472   -3.5140   -0.0002 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.5481    3.5138   -0.0008 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.4719   -2.4583   -0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4727    2.4580    0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5858   -1.0973    0.0004 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.5859    1.0980    0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6487   -0.0009    0.0008 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2189   -2.4562   -0.0001 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2197    2.4560   -0.0002 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.9780    0.0004    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2320   -0.0003    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5342   -1.2081   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5349    1.2079    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5578    0.0005   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8607   -1.2077   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8599    1.2082   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4091   -2.1468   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4080    2.1476   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1743   -0.8617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1747    0.8597    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
M  CHG  6   1  -1   2  -1   5  -1   8   1   9   1  10   1
M  END
> <PUBCHEM_COMPOUND_CID>
10271

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.52
10 0.91
11 0.1
12 0.13
13 0.13
14 0.13
15 -0.15
16 -0.15
17 0.15
18 0.15
19 0.4
2 -0.52
20 0.4
3 -0.52
4 -0.52
5 -0.52
6 -0.52
7 -0.9
8 0.91
9 0.91

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 1 anion
1 2 acceptor
1 2 anion
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 5 anion
1 6 acceptor
1 7 cation
1 7 donor
6 11 12 13 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
0000281F00000001

> <PUBCHEM_MMFF94_ENERGY>
75.8435

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.144

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18338234989288465301
10967382 1 18410855490192932871
12553582 1 18050570638498300843
13140716 1 18266458891612362001
13380535 76 17980760755258989932
14648413 74 18408324380583025585
15442244 35 18124880062694071753
15490181 7 17977113679500571866
15490181 8 18051683636122594974
16945 1 18410855460360250885
17990270 104 18409164390149854507
193761 8 18410856555671876389
19591789 44 18193565681828200982
20510252 161 16685403648318590496
20645477 70 18335410310269380127
21524375 3 17972310982582391241
2334 1 17978229692260589889
23526114 1 18410573976635389239
23530152 11 18122627424897429663
23552423 10 18412825802646152551
23557571 272 17408523944852776582
241688 4 17906172854131618738
257057 1 18049714123034445795
2748010 2 18048042057832300783
3071541 12 18411423899134508237
3091708 16 9217678215906194777
352729 6 17762337319987445095
54173680 148 17185314244832956683
7364860 26 18411419514146641029
81228 2 17545038204196221097

> <PUBCHEM_SHAPE_MULTIPOLES>
274.13
4.14
3.78
0.55
3.63
0
0
0
0
-2.67
0
0.01
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
587.846

> <PUBCHEM_SHAPE_VOLUME>
152

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$