16786492
  -OEChem-04182411033D

 19 20  0     1  0  0  0  0  0999 V2000
   -3.9005   -0.9774    0.1040 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.5323    0.2412    0.1905 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4665    1.3322   -0.0561 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7647   -1.9533   -0.7089 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4101   -1.0001    0.3300 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0345   -0.4244    0.1687 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1298    0.9487   -0.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3109    0.2347    0.1556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2014   -1.0415    0.2231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9777    1.7531   -0.2266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3402   -0.2491    0.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2290    1.1359   -0.1775 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5497   -1.4067    1.3368 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7768    2.2854   -0.2027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2778   -2.1096    0.3996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8890    2.8197   -0.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1784   -2.7832   -0.6259 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7224   -2.2729   -0.5675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1209    1.7435   -0.3138 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2  8  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 15  1  0  0  0  0
 10 12  2  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 12 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16786492

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.18
10 -0.15
11 0.18
12 -0.15
14 0.37
15 0.15
16 0.15
17 0.36
18 0.36
19 0.15
2 -0.57
3 -0.55
4 -0.99
5 0.47
6 -0.14
7 0.12
8 0.57
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 donor
1 4 cation
1 4 donor
5 3 5 6 7 8 rings
6 6 7 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0100243C00000001

> <PUBCHEM_MMFF94_ENERGY>
28.4109

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.535

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18339926029677028083
12032990 46 18336270119202530739
12524768 44 18338517413368545711
12897270 3 18410290319741484565
12932764 1 16844996953504530097
13380535 21 18268441130651899856
13380535 76 18409165545253580882
14252887 29 18339655515705153739
14325111 11 18409446951378751025
15219456 202 18270681961155956542
16945 1 18411139164224632045
17844478 74 18187091650221639217
17990270 104 18339080393439589502
193761 8 17976817588902912883
19973954 147 18339081462823155661
20201158 50 18408322207044951411
20588541 1 18410296955592700387
20645477 70 18341888542417365247
20871998 184 18343580733439853807
20871998 22 18411428288897013903
21501502 16 18338517413447699514
23402539 116 18335688481730457447
23402655 69 18266438938123213589
23463225 33 18334292080567271752
23552423 10 18188214186731291015
23559900 14 17476639781432067854
2748010 2 18266176128145462269
369184 2 16805318868692468152
5084963 1 18413388739324437953
528886 8 18339356473842424530
8809292 202 18041845146074535035

> <PUBCHEM_SHAPE_MULTIPOLES>
232.99
4.95
1.74
0.66
1.13
0.08
0.02
-1.1
-0.16
0.06
0.22
-0.02
-0.08
0.26

> <PUBCHEM_SHAPE_SELFOVERLAP>
498.687

> <PUBCHEM_SHAPE_VOLUME>
131.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$