10782206
  -OEChem-04162403423D

 36 38  0     1  0  0  0  0  0999 V2000
    3.3937    1.5682   -0.2784 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7518   -0.2895    0.7820 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4194   -0.3140   -1.3669 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3716    2.2154    0.4516 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6123   -2.3323    0.0308 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0671    0.0499    0.0310 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2836   -0.2205    0.4725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4374   -1.3078    0.3395 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6742    1.1905    0.1185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6945    1.0254    0.3438 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9305   -1.1427    0.1100 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5237    0.1035    0.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7352   -2.7508    0.4798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7351   -0.3804    0.7432 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9940    2.6356    0.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5639   -3.3226   -0.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4216    3.1963   -0.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6605    0.2265   -0.3416 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9847    0.2643   -0.2067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4418   -0.4150   -1.7120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8526   -3.0139    1.5359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6018   -3.0901   -0.0933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9953   -1.4374    0.8796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9519    0.0950    1.7101 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4435    2.9320    1.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6175    2.9628   -0.7221 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8661   -4.2346    0.4359 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4556   -3.5658   -1.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5446    4.1253    0.5389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6616    3.4066   -1.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4838    1.3025   -0.4362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1348   -0.0027   -2.4544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5944   -1.4996   -1.6754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4286   -0.2282   -2.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6654    0.5037   -0.6581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2460    0.5168    0.9192 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 19  1  0  0  0  0
  3 19  1  0  0  0  0
  4 10  1  0  0  0  0
  4 17  1  0  0  0  0
  5 11  1  0  0  0  0
  5 16  1  0  0  0  0
  6 18  1  0  0  0  0
  6 35  1  0  0  0  0
  6 36  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  7 14  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  2  0  0  0  0
  9 12  1  0  0  0  0
  9 15  1  0  0  0  0
 11 12  2  0  0  0  0
 12 19  1  0  0  0  0
 13 16  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 14 18  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 17  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 18 20  1  0  0  0  0
 18 31  1  0  0  0  0
 20 32  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10782206

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
3
4
2
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.34
10 0.08
11 0.08
12 -0.14
13 0.14
14 0.14
15 0.14
16 0.28
17 0.28
18 0.27
19 1.16
2 -0.34
3 -0.34
35 0.36
36 0.36
4 -0.36
5 -0.36
6 -0.99
7 -0.14
8 -0.14
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
00A485FE00000001

> <PUBCHEM_MMFF94_ENERGY>
42.6473

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.737

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17977948982084353675
10693767 8 18130500851834591047
10756046 5 17905610999500372423
10906281 52 18270411614893612608
10967382 1 18410578391787948970
11680986 33 18053100915311632808
12035758 1 18265891543686549281
12236239 1 17703796920971563827
12553582 1 18341043039286404639
12730499 353 18260822714411682367
13140716 1 18266460003993074002
13544592 271 18337955700318499555
13583140 156 16951114213699294073
14178342 30 18052528877339418616
14787075 74 17774707783847171296
14790565 3 18338536203956941713
14911166 2 18410580612312408276
16752209 62 18336830788744485192
16945 1 18410582785629163618
18186145 218 18338790221475838565
18219364 16 18263939897957555427
18785283 64 18044112365306161297
193761 8 17833554496315572152
19591789 44 18193563500201358899
20028762 73 17985270913866885535
20510252 161 18271529706618431424
20511035 2 17769655639465078008
20645476 183 17459768092877029518
20905425 154 18053666871668035406
21421861 104 17899696752577777915
21501502 16 18050010986752117792
22289505 5 18263348219390144237
2334 1 17906739454886395178
23388829 49 18341326700095630745
23402539 116 18343293782358806574
23419403 2 16456783479544678347
23493267 7 17530403936511815449
23558518 356 17828771642204399489
23566358 2 18048871897412477965
238 59 17757224411136394231
25 1 18335134311006524863
266924 87 18265614269182669836
2748010 2 18050575336928187634
2871803 45 18340770338606191461
3060560 45 18411973689550676079
34934 24 18264485277384683664
350125 39 18122067503148990754
352729 6 18337683000318787442
4072396 5 18262783103981707051
589210 1 17833554487699309216
81228 2 18341907255257434504

> <PUBCHEM_SHAPE_MULTIPOLES>
373.05
5.88
3.39
0.93
3.03
0.28
-0.3
-0.43
-1.3
-0.91
0.27
0.35
0.11
-0.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
818.068

> <PUBCHEM_SHAPE_VOLUME>
207.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$