57712258
  -OEChem-05042412583D

 34 36  0     0  0  0  0  0  0999 V2000
    1.2012    2.2407    0.3117 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7612    0.0313    0.0444 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3551   -1.1062   -0.3116 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3464   -0.1255    0.0096 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4640    2.0774    0.2815 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8582    0.8534   -0.4772 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9106   -1.4191   -0.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2062    0.3141    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2918   -1.8767    0.3313 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4659    0.5580    0.1022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6993    0.7758    0.1167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0509    0.2841    0.0470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0942    1.1554   -0.2662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3172   -1.0626    0.2936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6700   -0.6668   -0.0857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4038    0.6800   -0.3325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6268   -1.5382    0.2273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0703   -1.1750   -0.1572 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8201    0.8531   -1.5742 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8044    1.8953   -0.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1539   -1.9639    0.4417 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7653   -1.6704   -1.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0116    0.8733   -0.4876 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3154    0.4720    1.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3716   -1.7852    1.4219 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4208   -2.9371    0.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2594   -1.4324    0.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9227    2.2090   -0.4724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5262   -1.7646    0.5457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2080    1.3676   -0.5809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8218   -2.5896    0.4210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2974   -1.5084   -1.1747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2215   -2.0150    0.5293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7878   -0.3973    0.1258 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 10  1  0  0  0  0
  2  6  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  9  1  0  0  0  0
  3 27  1  0  0  0  0
  4 10  2  0  0  0  0
  4 11  1  0  0  0  0
  5 11  2  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  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 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 16  1  0  0  0  0
 13 28  1  0  0  0  0
 14 17  2  0  0  0  0
 14 29  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57712258

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 0.18
10 0.46
11 0.46
12 0.05
13 -0.15
14 -0.15
15 -0.14
16 -0.15
17 -0.15
18 0.14
2 -0.82
27 0.36
28 0.15
29 0.15
3 -0.9
30 0.15
31 0.15
4 -0.57
5 -0.51
6 0.37
7 0.37
8 0.27
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

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

> <PUBCHEM_CONFORMER_ID>
03709E8200000001

> <PUBCHEM_MMFF94_ENERGY>
38.3215

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.748

> <PUBCHEM_SHAPE_FINGERPRINT>
10447042 23 18410284809810335382
10835480 77 18409720768482157244
10968037 39 18409169926014370510
11045515 52 18186522072796895420
11806522 49 18408887330515490560
12107183 9 17688589355797431664
12516196 113 18273493485423735928
12555020 224 18338788005769040919
12596602 18 16200146633762212267
12670543 26 18260256435631578191
13167823 11 18408321068773174798
13288520 33 18411419518963821893
13533116 47 18130223873566884241
13685833 64 18409733988981720875
13690532 89 18412263934681702353
13740256 8 18411983580728327267
13862211 1 18411979152575191350
13955234 65 18126847337498034024
14251752 14 17894902989413228901
14251764 18 18272939328175477475
14252887 29 17561372764230132124
14350574 20 18333732451087624965
14576447 43 18335704914865987118
15188451 53 15697420244378245189
15196674 1 18410292488699910499
15352361 1 18411419505303531338
17492 89 18195526979061189902
17804303 29 18410856573110422845
17834072 33 18410012160648266604
17844677 252 18410299107303120628
18222031 100 17846781818972084308
19784866 240 18341620317155760313
200 152 18273214196595889337
20261772 1 17846774113975017350
20281475 54 18411422786727572128
20369508 70 18272087231869759000
20374829 77 18408037390435777035
20403669 9 18341899579902852719
20645477 70 18410294679618976518
20871999 31 18113894936278062269
21250096 35 18413670205832416240
21267235 1 18411708685462347910
221357 26 18408035226299897517
221490 88 18191030194913142667
2215653 11 18410565198328871839
22485316 2 18410292510385769536
22950370 63 18411985745202057352
23402539 116 18342735196387739037
23403322 49 18410573976893923387
23522609 53 18124909912843925225
23557571 272 18128824049610422572
23559900 14 18337946909026918089
239999 70 18343869909905076806
2871803 45 18333450924350059642
3004659 81 18187082832764641130
314194 84 18342737437822772551
335352 9 18411135819442303325
3421961 26 18342173414243624064
351380 3 18272931630697758487
4214541 1 18409167671315055413
4325135 7 18333734650126854684
46194498 28 17386286605120834693
465052 167 18201725080092309358
4921388 177 16226341403345905699
5104073 3 18342174436334785480
5283173 99 18188202087808892813
559249 180 18336260133466903499
59682541 35 18271795870579602906
77779 3 18407761434439365644
8863177 126 18043825397029564283
9709674 26 18191023615487715715

> <PUBCHEM_SHAPE_MULTIPOLES>
354.36
12.87
2.03
0.66
0.72
0.3
0
-6
1.2
-0.66
-0.18
-0.02
0.02
0.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
744.381

> <PUBCHEM_SHAPE_VOLUME>
202.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$