65708
  -OEChem-10191920523D

 24 25  0     0  0  0  0  0  0999 V2000
    4.8455    0.0302   -1.3361 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5507   -0.0673    0.9159 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4303   -1.0749    0.3415 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4185    1.1477    0.3455 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7590    0.0053    0.7641 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3120    0.0641    0.4852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7261   -0.7015    0.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6927    0.6902    0.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6082   -0.0170   -0.5174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8890   -1.4391   -0.1326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8807    1.4050   -0.1285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0621   -0.7115   -0.3582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0602    0.6853   -0.3565 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0842   -0.0166   -0.2146 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9911   -0.8756    1.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0387    0.8760    1.3710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0879   -2.0244    0.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3777   -0.9135   -1.1042 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3837    0.8671   -1.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8879   -2.5231   -0.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8897    2.4903   -0.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9927   -1.2441   -0.5381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9879    1.2230   -0.5348 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8042    0.0228   -1.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 24  1  0  0  0  0
  2 14  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 17  1  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  2  0  0  0  0
  9 14  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 12  1  0  0  0  0
 10 20  1  0  0  0  0
 11 13  1  0  0  0  0
 11 21  1  0  0  0  0
 12 13  2  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65708

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
6
4
8
7
3
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.65
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 0.66
17 0.27
2 -0.57
20 0.15
21 0.15
22 0.15
23 0.15
24 0.5
3 0.03
4 -0.57
5 0.18
6 0.01
7 -0.15
8 0.23
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 donor
3 1 2 14 anion
3 3 4 6 cation
5 3 4 6 7 8 rings
6 7 8 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
000100AC00000001

> <PUBCHEM_MMFF94_ENERGY>
17.6053

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.685

> <PUBCHEM_SHAPE_FINGERPRINT>
10680689 15 18411989069627966459
11401426 45 18411130346625066448
12032990 46 18130506422248092571
12186901 62 18411981338950590789
12236239 1 17676203563326539832
14911166 2 18411972564622594309
14993402 34 17967529090775663501
16945 1 18337939152610964817
17870717 6 18201170883355876118
18186145 218 18335131016297337681
1986462 14 18341895186071862589
200 152 15913326883678256027
20279233 1 17775286062680925966
20300324 65 18410011057031588485
20325693 3 18410580578348256887
204376 136 15213024859989572672
20645476 183 17894629283763746963
20645477 56 18339364067882933673
20645477 70 16630530592531898446
20871999 31 18408599262811395109
21119208 17 18187085057182965868
22485316 2 17632855330518663494
23175994 123 16988564619328983409
23402539 116 18409721855329669204
23557571 272 18129955493787274892
23559900 14 18272650130731627850
2748010 2 18049708918166806555
293599 30 18269839714560694945
4175511 318 18335695023134175389
449060 50 13623533450153686496
474 4 16878796057439745036
573450 72 18261098648078689242

> <PUBCHEM_SHAPE_MULTIPOLES>
266.41
9.36
1.2
0.86
8.51
0
0.08
0.15
2.07
-1.34
0
0.76
0
-0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
572.219

> <PUBCHEM_SHAPE_VOLUME>
148.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$