160617
  -OEChem-03112019423D

 37 38  0     1  0  0  0  0  0999 V2000
   -4.7580   -0.7532   -0.3703 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3142    0.6395    1.4821 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6847    2.3653   -1.4983 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0287    3.3379    0.3876 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6785    0.3489    0.1214 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2303   -1.7056    0.6197 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9594    1.6630    1.0583 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9013   -1.7434    0.9001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9168   -1.6332   -1.4348 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9166   -3.3850   -0.4489 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5263    1.9700   -1.1661 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0467   -0.1888   -0.8926 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5068   -0.1758    0.2640 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8369   -2.5321    0.0884 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0554    1.4349   -0.7350 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3099    2.0439   -0.1451 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6872    0.9767    0.5083 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6001    1.1093    1.0213 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4348   -0.1024    0.6286 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8613   -0.0239   -0.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9507   -1.4804    0.3446 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6909   -1.0454   -0.2979 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1789   -2.4287   -0.2312 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4749    1.3085   -0.1484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3241    0.5904   -1.3812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1214    2.1573   -0.8680 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2837    1.7823    0.9489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0863    1.6424    1.8464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5846   -0.7650    1.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9641   -0.6628   -0.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4431    1.8923   -1.8799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3832    3.2511    1.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7383   -0.9097   -0.5450 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4522   -3.4712    0.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3786    2.5497    1.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5634   -2.4663    0.8661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3822   -2.3245   -1.9520 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  1 12  2  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3 15  1  0  0  0  0
  3 31  1  0  0  0  0
  4 16  1  0  0  0  0
  4 32  1  0  0  0  0
  5 19  1  0  0  0  0
  6 21  2  0  0  0  0
  7 24  1  0  0  0  0
  7 35  1  0  0  0  0
  8 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 23  2  0  0  0  0
 11 24  2  0  0  0  0
 13 17  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
 14 21  1  0  0  0  0
 14 23  1  0  0  0  0
 14 34  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 25  1  0  0  0  0
 16 18  1  0  0  0  0
 16 26  1  0  0  0  0
 17 27  1  0  0  0  0
 18 19  1  0  0  0  0
 18 28  1  0  0  0  0
 19 29  1  0  0  0  0
 19 30  1  0  0  0  0
 20 22  2  0  0  0  0
 20 24  1  0  0  0  0
 22 23  1  0  0  0  0
 22 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
160617

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
27
16
25
15
12
10
11
22
5
26
9
24
3
7
17
18
19
6
8
4
13
14
2
23
20
21

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 1.51
10 -0.57
11 -0.57
12 -0.7
13 -0.47
14 -0.49
15 0.28
16 0.28
17 0.58
18 0.28
19 0.28
2 -0.56
20 0.12
21 0.69
22 -0.14
23 0.62
24 0.71
3 -0.68
31 0.4
32 0.4
33 0.15
34 0.37
35 0.5
36 0.5
37 0.5
4 -0.68
5 -0.55
6 -0.57
7 -0.65
8 -0.77
9 -0.77

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
17
1 10 acceptor
1 11 acceptor
1 12 acceptor
1 14 donor
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 acceptor
3 7 11 24 anion
4 1 8 9 12 anion
5 2 15 16 17 18 rings
6 13 14 20 21 22 23 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
0002736900000001

> <PUBCHEM_MMFF94_ENERGY>
40.0755

> <PUBCHEM_FEATURE_SELFOVERLAP>
86.407

> <PUBCHEM_SHAPE_FINGERPRINT>
11796584 16 17489591216520144007
12403259 226 18192712250747047874
12403260 363 18334857165551930144
12596599 1 17699866020282785958
13004483 165 18341885243755296309
13083527 12 18115848742755147954
13544653 18 18411984667655785633
14787075 74 17773031075764565952
14863182 85 18338810020948174974
15081414 286 18337118946611193777
15196674 1 18411420592452659195
15537594 2 18129950095562009975
16945 1 18337125548060674648
17349148 13 18114181951525149496
17357779 13 18260822675129170935
17492 89 18340207362788618202
20281475 54 18272652303521025161
20645477 70 18260269659039524739
20691752 17 17677061126809764744
21285901 2 17894623764603944285
21634736 98 18338235955698778974
221490 88 18339084774549071498
22393880 68 18042678404068286327
23379529 103 18129951056975814854
23558518 356 18191033313218083920
23559900 14 18267578014287957000
23622692 118 18268709407484227822
2748010 2 18115877308630235656
2871803 45 18334856078498131019
3004659 81 18336541629881689723
312423 11 18270976638957035194
314194 84 18270683177254297403
3286 77 18059572439078871264
350125 39 18412263926756302210
46194498 28 17677327342368767607
5104073 3 18341897346741028851
5283173 99 18042113281225800109
59755656 215 18411139139272531870
6913067 236 18265032765070808528
70251023 43 18265053531116553955
7164475 11 18339643334803375124
9709674 26 18335428923892639778

> <PUBCHEM_SHAPE_MULTIPOLES>
423.23
9.46
3.3
1.09
10.01
0.32
-0.08
4.75
-1.85
-2.45
-0.4
0.37
-0.27
-0.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
882.394

> <PUBCHEM_SHAPE_VOLUME>
240.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$