21686999
  -OEChem-04192402113D

 22 23  0     0  0  0  0  0  0999 V2000
    3.5589    2.6534    0.0528 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.6952    0.7079    1.7994 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3909    1.2385   -0.0834 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0639   -3.3755    0.0669 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7197    0.2373   -0.2406 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7083    0.0715   -0.0784 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3003   -1.1729    0.0659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5352    0.3957    0.8799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2811    0.2387   -1.5176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9119    0.5557    0.7234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6579    0.3985   -1.6740 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6818   -1.2231    0.2147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4733    0.5570   -0.5535 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4188   -0.0439    0.2146 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320    1.1501    0.0635 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5472   -2.3889    0.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1136    0.3973    1.8822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6592    0.1167   -2.4013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0951    0.3995   -2.6682 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1992   -2.1722    0.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5452    0.6815   -0.6750 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4970   -0.0725    0.3302 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 10  1  0  0  0  0
  3  6  1  0  0  0  0
  3 15  2  0  0  0  0
  4 16  3  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  7  2  0  0  0  0
  7 12  1  0  0  0  0
  7 16  1  0  0  0  0
  8 10  1  0  0  0  0
  8 17  1  0  0  0  0
  9 11  2  0  0  0  0
  9 18  1  0  0  0  0
 10 13  2  0  0  0  0
 11 13  1  0  0  0  0
 11 19  1  0  0  0  0
 12 14  2  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 14 15  1  0  0  0  0
 14 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21686999

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
3
5
4
6
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.18
10 0.19
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 0.49
16 0.48
17 0.15
18 0.15
19 0.15
2 -0.19
20 0.15
21 0.15
22 0.15
3 -0.62
4 -0.56
6 0.31
7 0.07
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 3 acceptor
1 4 acceptor
6 3 6 7 12 14 15 rings
6 5 8 9 10 11 13 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>
014AEAD700000002

> <PUBCHEM_MMFF94_ENERGY>
40.0302

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
11471102 22 18187929430478590176
11582403 64 16087779835263577733
11725454 13 16592197278637876525
12236239 1 17775278344313478237
12390115 104 17833278889056348916
13380535 21 18264494064971822924
13538477 17 17489008406300355135
13583140 156 16733803411655692832
14787075 74 17985544692161078119
15219456 202 17894910711200132373
15279307 12 18059565863421014423
15309172 13 18407759243979553920
15342168 16 18263933291945062693
15775835 57 17846781797275870721
16752209 62 16557881457059518693
16945 1 18338231540350728662
1741750 31 18126282176258433712
1813 80 17771074787365959526
18175812 5 17603585209789623719
18186145 218 18413671314087134900
19049666 15 17462842078137490525
19422 9 17775000176466789031
201361 129 18199478670531054825
204376 136 18336545022879226440
20510252 161 17403169795655702368
20645477 70 18190447277984102239
20715346 28 17676204667107001580
21061003 4 18119251662122704254
21160774 45 18120366824864780911
21499 59 18339636836596724284
21501502 16 18193267718904557578
21524375 3 18272362118355717804
21618674 53 17632588162236102569
21639500 275 18338785775973833436
21756936 100 17915757555116858384
22079108 93 18128262374945504377
2255824 54 18341892940205159862
23236772 104 17846773001509642547
23419403 2 13845550029036922179
23557571 272 16878230753754074253
23598291 2 17917431969449401037
2748010 2 18334866055754716790
350125 39 17615973652572529528
458136 41 18336283266065937662
474 4 18271239516957865552
495365 180 18192124076050251317
633830 44 18130238093908143508
77492 1 17774995769798753069
81228 2 17684366544078994306
8272917 22 18196936574384007589

> <PUBCHEM_SHAPE_MULTIPOLES>
313.91
6.18
2.49
1.18
0.42
1.75
-0.04
-3.64
0.72
-2.1
0.1
1.48
-0.29
-0.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
676.76

> <PUBCHEM_SHAPE_VOLUME>
173.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$