697851
  -OEChem-04252410343D

 32 34  0     0  0  0  0  0  0999 V2000
    1.2039    1.5836   -0.0187 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5575    2.0642   -0.0420 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7636   -0.1552   -0.0196 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1605   -3.5055    0.0274 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3283   -0.9356    0.0193 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4697    0.8757   -0.0027 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3807   -0.1313   -0.3477 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2737    1.2296    0.3559 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2201   -1.0613    0.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9796    1.9675   -0.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9033   -0.3492    0.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8133    1.0299    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6107   -0.9541    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5989   -0.0184   -0.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3621   -2.3633    0.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7580    0.8545   -0.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1688    0.3867   -0.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1865    1.2876   -0.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6114   -1.3474    0.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6632   -0.4579    0.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3330   -0.6105   -0.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3798    0.0259   -1.4340 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1377    1.8531    0.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3023    1.0736    1.4421 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3852   -1.4425    1.0543 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2109   -1.9233   -0.6378 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0816    2.3804   -1.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8252    2.8073    0.6640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0965   -1.1167   -0.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0483    2.3610   -0.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7677   -2.4188    0.0641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6940   -0.7897    0.0443 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 14  1  0  0  0  0
  2 16  2  0  0  0  0
  3 14  1  0  0  0  0
  3 16  1  0  0  0  0
  3 29  1  0  0  0  0
  4 15  3  0  0  0  0
  5 17  2  0  0  0  0
  5 19  1  0  0  0  0
  6 18  2  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 11  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 30  1  0  0  0  0
 19 20  2  0  0  0  0
 19 31  1  0  0  0  0
 20 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
697851

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
13
15
6
9
12
4
5
7
3
16
10
14
2
11

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.08
10 0.18
11 -0.18
12 -0.14
13 0.02
14 0.1
15 0.54
16 0.54
17 0.4
18 0.16
19 0.16
2 -0.57
20 0.16
29 0.37
3 -0.49
30 0.15
31 0.15
32 0.15
4 -0.56
5 -0.62
6 -0.62
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.8

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

> <PUBCHEM_CONFORMER_ID>
000AA5FB00000001

> <PUBCHEM_MMFF94_ENERGY>
42.7984

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.658

> <PUBCHEM_SHAPE_FINGERPRINT>
10090160 65 18334289894312834703
10411042 1 17834395619155435914
10616163 171 18411701011005019751
10906281 52 18115327621140114113
11488393 25 17701560423505005918
11578080 2 16952801758000153407
12107183 9 17548985459946765753
12236239 1 17918556825404695633
12788726 201 17202770276773179425
13167823 11 18411980260734483703
13402501 40 18335423499654932443
13631057 29 18128814321689000863
13836976 161 18334017207208444550
14251764 18 18260824917735212504
14341114 176 18411142432789832745
14528608 73 18411419535400081044
14790565 3 18411422846920450188
15196674 1 18410855473155585925
15375358 24 18259988175905454667
17834072 33 18341894103787667765
17844677 252 18412833481589410985
18681886 176 18337669819217091424
200 152 18272932721972665065
20028762 73 18272928336811777334
20645477 70 18336826398934636682
21054139 6 18341603875926512815
21267235 1 18411990151859433151
21421861 104 17971471797506988867
21709351 56 18334852827097112205
23402539 116 18334289881433253021
23557571 272 17240763926365983493
23559900 14 18410284840012548681
239999 70 18272656714589783190
2871803 45 18409448059480086061
300161 21 18334007273191811605
33824 294 18409166584751620082
34934 24 18411132516227161655
350125 39 18410011040100015940
3545911 37 18409449176799518829
4073 2 18041285455805846347
4214541 1 18410575059489841805
42630746 31 18341895182341410798
4340502 62 18343296003315886552
474229 33 18409729599066253762
5104073 3 18410293597007364521
542803 24 17312824874641623637
5486654 2 18339928211552076036
58051976 378 18341332210406815839
59755656 215 18411424981983283926
7495541 125 17704067442969591808
77779 3 18411419501377985069
8272917 22 18340489963030442614
9709674 26 18336271150269384675
9999458 23 18334858325256462158

> <PUBCHEM_SHAPE_MULTIPOLES>
389.65
12.81
2.46
0.61
7.53
1.57
0
-1.9
0.07
-1.11
0.03
-0.12
-0.02
0.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
833.485

> <PUBCHEM_SHAPE_VOLUME>
215.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$