699414
  -OEChem-06042102433D

 23 23  0     0  0  0  0  0  0999 V2000
    4.0213    0.5511   -0.0164 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6853    1.0028   -0.3133 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2619   -1.1711    0.2321 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0588   -0.2036    0.0842 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6836    0.3035    0.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4115    1.1047    0.1967 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8422   -1.2585   -0.0619 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7827    1.3583    0.1629 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2134   -1.0048   -0.0956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4885   -0.4683    0.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4710    0.4055   -0.1185 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8866   -0.5733   -0.1681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8758   -0.0463   -0.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2546    1.9528    0.3280 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4937   -2.2847   -0.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1438    2.3791    0.2543 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8572   -1.8699   -0.2118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7474   -1.4986    0.3583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2932    1.4414   -0.3829 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7270   -1.0772   -1.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8054   -1.2609    0.6806 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9133   -0.1926   -0.1740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6339    0.7558   -0.2724 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 12  1  0  0  0  0
  2 13  1  0  0  0  0
  2 23  1  0  0  0  0
  3 13  2  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  7  9  2  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 11  2  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
699414

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.36
10 -0.18
11 -0.14
12 0.28
13 0.71
14 0.15
15 0.15
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.65
23 0.5
3 -0.57
4 0.03
5 0.08
6 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 3 acceptor
3 2 3 13 anion
6 4 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
000AAC1600000001

> <PUBCHEM_MMFF94_ENERGY>
42.0541

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.427

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18408881871664986737
11062470 55 18410292505879779696
11401426 45 18272646853202037080
11471102 20 18412542106891865972
12032990 46 18412549803583984670
13380535 76 18410858775896240026
13690532 89 18412546500917677362
13922767 16 18343016713823531696
14252887 29 17703518726801507398
14325111 11 18410292536477313729
14911166 2 18412270540831851814
14993402 34 17846779606905515406
18186145 218 18186514402242851213
200 152 18060415820416235529
20279233 1 18187090550736515219
20645477 70 18269834229417985743
21119208 17 17989486320617858141
21267235 1 18411708711717532783
221490 88 18193843866744022419
22485316 2 18261108556573645363
23402539 116 17676200273550396367
23402655 69 18341889658950268645
23557571 272 17604147026030051853
3545911 37 18410012118337039853
4072396 5 18337939105160882298
42788 4 18410012134720213620
4990 188 18201727245040500702
5104073 3 18411419539737130209

> <PUBCHEM_SHAPE_MULTIPOLES>
249.93
9.11
1.29
0.62
3.31
0.04
0
-0.38
0.59
-0.11
-0.03
0
0
0.26

> <PUBCHEM_SHAPE_SELFOVERLAP>
518.05

> <PUBCHEM_SHAPE_VOLUME>
142.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
