18286
  -OEChem-04262414143D

 24 24  0     0  0  0  0  0  0999 V2000
    3.5016   -0.8120    0.0010 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.0471    3.4385   -0.0002 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.5239   -0.7086    0.0017 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.3767   -2.6971    0.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1479    3.4063    0.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4550   -2.6260   -0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4234   -1.4468    0.0003 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0415    2.8218    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.4648   -1.3748    0.0005 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4559    1.3703   -0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0415   -2.8123   -0.0012 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4144    1.4418   -0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1976   -0.7153   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0205    1.3946   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2182   -0.6797   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2180    0.6795   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0206   -1.3950   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1976    0.7150   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3365    0.8800   -0.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5010    2.3772    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9065   -3.3296   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8080   -3.3548   -0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4299    2.4495    0.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3091    0.9777   -0.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  2  0  0  0  0
  6  9  2  0  0  0  0
  7 13  1  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 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 17  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 18  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 16  1  0  0  0  0
 14 18  2  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
M  CHG  6   1  -1   2  -1   3  -1   7   1   8   1   9   1
M  END
> <PUBCHEM_COMPOUND_CID>
18286

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.52
10 -0.9
11 -0.9
12 -0.9
13 0.13
14 0.13
15 0.13
16 0.1
17 0.1
18 0.1
19 0.4
2 -0.52
20 0.4
21 0.4
22 0.4
23 0.4
24 0.4
3 -0.52
4 -0.52
5 -0.52
6 -0.52
7 0.91
8 0.91
9 0.91

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
16
1 1 acceptor
1 1 anion
1 10 cation
1 10 donor
1 11 cation
1 11 donor
1 12 cation
1 12 donor
1 2 acceptor
1 2 anion
1 3 acceptor
1 3 anion
1 4 acceptor
1 5 acceptor
1 6 acceptor
6 13 14 15 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
0000476E00000001

> <PUBCHEM_MMFF94_ENERGY>
133.4711

> <PUBCHEM_FEATURE_SELFOVERLAP>
81.444

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 18410575084664007842
10967382 1 17762055836410282820
12553582 1 18410859858180506319
13140716 1 18338797818845594059
13380535 76 17257929828089476347
14790565 3 17976843178371816845
16945 1 18122626325243130087
193761 8 18266459991113628197
19591789 44 17184478053502785198
20510252 161 17766835027199488136
20645477 70 17903906005407357319
2334 1 18410574015216222223
23402539 116 17981308011575900829
23559900 14 16756081969656545028
241688 4 18410855425768423824
2748010 2 18411414007745386028
352729 6 17617941331202539534
54173680 148 18193840336170070203
7364860 26 18123470750167967811
81228 2 18266740177563025738

> <PUBCHEM_SHAPE_MULTIPOLES>
305.33
4.03
4.03
0.55
0.4
1.97
0
-1.97
0
-0.4
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
664.775

> <PUBCHEM_SHAPE_VOLUME>
166.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$