66203830
  -OEChem-04192420013D

 32 35  0     0  0  0  0  0  0999 V2000
   -1.0923   -1.3519   -1.0685 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7327    1.4736   -0.2499 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5507    0.8665   -0.2177 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7697    0.2838    0.8993 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1384    0.0527   -0.6764 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2816   -0.8097    0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2178    0.2088   -0.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5837   -0.0834   -0.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1389   -0.5432    0.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7452    2.4686   -0.0761 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0140    2.0585   -0.7980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4922   -0.5406   -0.4728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1207    0.2958    0.5843 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7135   -2.1150    0.3754 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0148   -1.3864    0.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0780   -2.4020    0.4290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8233   -0.6373   -0.9092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1190    1.0610    1.2259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7915    0.1308   -0.2574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4461    0.9694    0.7966 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9183    2.6081    0.9981 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3617    3.4084   -0.4854 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8316    1.8775   -1.8646 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7723    2.8426   -0.7092 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0074   -2.9262    0.5378 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0753   -1.6202    0.2704 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4115   -3.4178    0.6202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0894   -1.2938   -1.7330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8599    1.7194    2.0502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2037    1.5651    1.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8461    0.6049   -0.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3954   -0.5556   -1.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  2  7  1  0  0  0  0
  2 10  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  4  9  2  0  0  0  0
  4 13  1  0  0  0  0
  5 19  1  0  0  0  0
  5 31  1  0  0  0  0
  5 32  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  8 15  2  0  0  0  0
 10 11  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 13  2  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 16  2  0  0  0  0
 14 25  1  0  0  0  0
 15 16  1  0  0  0  0
 15 26  1  0  0  0  0
 16 27  1  0  0  0  0
 17 19  2  0  0  0  0
 17 28  1  0  0  0  0
 18 20  2  0  0  0  0
 18 29  1  0  0  0  0
 19 20  1  0  0  0  0
 20 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
66203830

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
2
5
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.08
10 0.28
11 0.28
12 0.04
13 0.23
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.1
2 -0.36
20 -0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.36
30 0.15
31 0.4
32 0.4
4 -0.57
5 -0.9
6 0.05
7 0.08
8 0.08
9 0.33

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 cation
1 5 donor
5 1 4 9 12 13 rings
6 12 13 17 18 19 20 rings
6 2 3 7 8 10 11 rings
6 6 7 8 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
03F230B600000001

> <PUBCHEM_MMFF94_ENERGY>
68.9274

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.786

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17677060039950969154
10411042 1 17975410214553090634
10595046 47 18412260662449288421
10693767 8 18200600186094609438
11471102 20 18334858307802214538
12107183 9 17764593110205563627
12236239 1 18202281381409845906
12403259 327 15864623002989039792
12616971 3 18271811190263677915
12644460 14 18259983760684394762
12730499 353 18187372055271640322
12788726 201 17632585929090635337
13009979 54 17772757061357006138
13167823 11 18342455928792226703
13583140 156 18260837033326297091
13760787 19 18343017830731488495
13760787 5 18342177744092442931
14528608 73 18412263964799234205
14739800 52 17703210924007731912
15342168 16 17968945330456073820
16752209 62 17203610372070346979
17349148 13 17560797702252775071
17818456 19 17413599350054317689
17834072 33 18411697708058786863
17844677 252 18335708191773001245
1813 80 18053388695780817206
18186145 218 18335419049778767166
18681886 176 17989200448127808570
19862831 5 17775011218732813208
200 152 18343297055377015635
20157964 124 18334855009409710719
20612939 158 18407762529972413900
20645476 183 18201435930262345839
20645477 70 18336263457566070142
20715895 44 17766843823709949825
21033648 29 17240473698504490197
21033650 10 16486155944811875616
21267235 1 18342182115852698646
22289505 5 18260821553847574036
2255824 54 18409449155156247658
22854114 111 18409168818197605640
23402655 69 18341897437083170748
23557571 272 14908184135843980635
23558518 356 17608934532007959618
23559900 14 18411133623822854786
25 1 18334297612875383210
29717793 49 17988361473125741871
3004659 81 18202002079955768294
335352 9 18408608076690844166
34797466 226 15913046568390526161
3545911 37 18335423495248961223
4340502 62 17967254208864312123
4409770 3 15676071704910868999
474 4 18334577992329666688
5104073 3 18335983146477868923
5281201 14 18187362073783221981
543358 83 18411704257688455018
6034566 193 17391369767894083932
67856867 119 18342165696107953600
8272917 22 18410013212963103710
84936 182 18128533958771203704
9971528 1 18342454795258314826
9981440 41 17620742221627686704

> <PUBCHEM_SHAPE_MULTIPOLES>
393.74
10.89
2.2
0.97
8.54
0.21
0
2.25
1.04
-3.16
0.03
0.61
0.02
-1.46

> <PUBCHEM_SHAPE_SELFOVERLAP>
873.967

> <PUBCHEM_SHAPE_VOLUME>
212.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$