2797138
  -OEChem-04192412523D

 24 25  0     0  0  0  0  0  0999 V2000
    1.5346   -1.3365   -2.4468 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4812    0.2569    2.4146 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1991   -2.4385    0.7594 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0397    1.5853   -0.4887 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5581    1.3401   -0.4085 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3621   -0.5389    0.1742 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2585    1.4448   -0.4409 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9579   -0.4879    0.1559 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5441   -0.4658    0.1477 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2256   -1.0888    0.3416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2011   -1.2656    0.3977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9787    0.9315   -0.2837 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2040   -0.5284   -1.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1112    0.1914    1.2322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4700    0.7879   -0.2370 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4531    0.0769   -1.2109 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3605    0.7965    1.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0313    0.7392   -0.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2810   -2.1267    0.6631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2372   -1.0327    0.3275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3195    2.4139   -0.7414 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9897    0.0419   -2.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8104    1.3123    1.9367 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0038    1.2105   -0.2358 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3 11  2  0  0  0  0
  4 12  2  0  0  0  0
  5 15  2  0  0  0  0
  6 11  1  0  0  0  0
  6 15  1  0  0  0  0
  6 20  1  0  0  0  0
  7 12  1  0  0  0  0
  7 15  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  2  0  0  0  0
 10 19  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 22  1  0  0  0  0
 17 18  2  0  0  0  0
 17 23  1  0  0  0  0
 18 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2797138

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.18
10 -0.18
11 0.62
12 0.62
13 0.18
14 0.19
15 0.69
16 -0.15
17 -0.15
18 -0.15
19 0.15
2 -0.19
20 0.37
21 0.37
22 0.15
23 0.15
24 0.15
3 -0.57
4 -0.57
5 -0.57
6 -0.49
7 -0.49
8 0.03
9 0.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
1 7 donor
6 6 7 8 11 12 15 rings
6 9 13 14 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>
5

> <PUBCHEM_CONFORMER_ID>
002AAE5200000001

> <PUBCHEM_MMFF94_ENERGY>
49.5337

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.562

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17846779598305304041
10498660 4 18335700524982389677
107287 299 17846782909914818078
11031198 65 17489584558867374940
11132069 177 18333449850170346701
11471102 20 17060621096896875440
11543360 7 16773500128035826565
11615757 297 15697999647565503565
11640471 11 17022916643703487660
12236239 1 17095242531853825998
12730499 353 17775568637248528767
13538477 17 17675925408386013699
13764800 53 18334862705690470393
13965767 371 16955625226419690364
15219456 202 18202849854975994582
15375358 24 18342457036698318117
15669948 3 18114457946218594395
15775835 57 17458067066525804308
16945 1 18333167271645315369
18175812 5 18273215330688730222
18186145 218 18130795520638785825
18219364 16 17346037886943610090
200 152 16128657422715863215
20279233 1 18202003226474458142
20645477 70 17275111591554670502
22802520 49 18128552478453392694
22892500 29 17132108044030943576
23402539 116 18408317813636091302
23493267 7 18334860527989323794
23526113 38 17916595219430492358
23557571 272 18339093681989412126
23559900 14 18409454657272786462
238 59 17346306064442778757
25 1 17203613696406630670
3060560 45 16917060058318061868
3472631 163 18186804698813850365
474 4 14619360105476896570
495365 180 17417515935047365403
7364860 26 18191580848676486474
77492 1 17022901289422439234
8272917 22 16199605588389433367

> <PUBCHEM_SHAPE_MULTIPOLES>
337.46
6.94
1.7
1.56
2.69
0.75
0.34
-1.4
-1.65
-1.02
-0.09
0.65
0.06
1.58

> <PUBCHEM_SHAPE_SELFOVERLAP>
727.43

> <PUBCHEM_SHAPE_VOLUME>
185.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$