57412038
  -OEChem-05032420443D

 33 35  0     0  0  0  0  0  0999 V2000
   -5.0670    1.2222    0.6216 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2859    2.0464   -0.3785 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7260   -1.6251    0.3566 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1865   -0.0930   -0.0352 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1099   -1.2366   -0.1561 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2129   -0.3288    0.4192 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3345    0.6364    0.0142 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2015    0.2662   -0.2048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5624    0.5001    0.1885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7863   -0.8234   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2764    1.0641    0.1947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3997   -1.0526   -0.5985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6824   -1.6078   -0.6022 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1417    0.8254   -0.2071 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5816    0.1521   -0.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8649   -0.2473    0.2609 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4730   -0.8988    0.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0650    1.4450   -0.1875 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8275   -0.6065    0.1754 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4376    1.6324   -0.1634 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1038   -1.2704    0.3568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1334    2.0939    0.5096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5914   -1.6858   -0.9534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8277   -2.6364   -0.9202 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9493   -1.0653    0.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1248   -1.9180    0.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4551    2.3225   -0.3373 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8666    2.6210   -0.2905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7240   -1.1818    0.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7614    0.4601    0.7454 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6863   -2.1836    0.5109 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3323   -0.5823    1.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3991   -0.8408   -0.6064 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 16  1  0  0  0  0
  2 14  2  0  0  0  0
  3 19  1  0  0  0  0
  3 21  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  4 25  1  0  0  0  0
  5 10  1  0  0  0  0
  5 16  2  0  0  0  0
  6 16  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7 19  2  0  0  0  0
  7 20  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 22  1  0  0  0  0
 12 13  2  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 26  1  0  0  0  0
 18 20  2  0  0  0  0
 18 27  1  0  0  0  0
 20 28  1  0  0  0  0
 21 31  1  0  0  0  0
 21 32  1  0  0  0  0
 21 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57412038

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.08
10 0.23
11 -0.15
12 -0.15
13 -0.15
14 0.54
15 0.12
16 0.46
17 -0.15
18 -0.15
19 0.39
2 -0.57
20 0.16
21 0.28
22 0.15
23 0.15
24 0.15
25 0.37
26 0.15
27 0.15
28 0.15
29 0.4
3 -0.36
30 0.4
4 -0.55
5 -0.57
6 -0.88
7 -0.62
8 0.09
9 0.04

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
11

> <PUBCHEM_CONFORMER_ID>
036C09C600000005

> <PUBCHEM_MMFF94_ENERGY>
63.7447

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.593

> <PUBCHEM_SHAPE_FINGERPRINT>
10299344 5 18410578391798459338
11089746 13 16988836181347081681
11315181 36 18343585148761335553
11524674 6 16845570920028409375
12107183 9 17763466114760352705
12166972 35 18114185241671000236
12236239 1 18410576201655392697
12516196 113 18273494584998881624
12616971 3 18272926150609256132
13167823 11 18410008849386827738
13288520 33 18408603661005521117
13533116 47 18410854361181114634
13551218 46 18412544280008538119
13685833 64 18261111863846110922
13862211 1 18341893013440929167
14123256 10 10809346637264054915
1420 363 17240203239696711841
14251764 18 18272088313795017340
14251764 46 17989205936810734415
14341114 176 18411983572375970864
14350574 20 18040714754090401102
15196674 1 18411699910849222636
17844677 252 18335988601076135324
1813 80 17458348528543838612
19141452 34 18342173409948507407
19489759 90 16558752304327670947
20281389 69 18342458149269310873
21150785 3 15285362817082727110
21267235 1 18408889512437920286
21792934 111 18343010086974207697
22224240 67 16773789299303846478
23035841 295 18408041805599009795
23402539 116 17917989495375942981
23522609 53 18118997765733154732
23536379 177 18411138034806534497
23559900 14 18270391827625735529
23569943 247 17460588130751007418
3004659 81 18334858312355605704
335352 9 18411418418840531127
34797466 226 17060066994376221500
351380 3 18187361009137955370
3545911 37 18343303673642147876
4073 2 18042409200203556770
4214541 1 18411981342902971813
4325135 7 18261396667939486500
4463277 17 18408603673584714741
465052 167 18411704288022459534
5104073 3 18271528692504489729
542803 24 17775568649727144621
559249 180 18410571756517111679
59682541 52 11747211304953032528
59755656 520 17676486163959937011
9965369 4 18341895177977793817

> <PUBCHEM_SHAPE_MULTIPOLES>
404.36
17.62
1.73
0.7
4.26
0.19
0
-4.72
3.32
0.83
-0.11
-0.15
-0.02
-0.92

> <PUBCHEM_SHAPE_SELFOVERLAP>
874.07

> <PUBCHEM_SHAPE_VOLUME>
224.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$