69486099
  -OEChem-04162407543D

 31 32  0     0  0  0  0  0  0999 V2000
    0.7228    1.1731   -0.7327 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5510   -3.5523    0.1389 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3635   -2.3095    0.7191 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8561    2.9094   -0.0837 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.5850    0.2719 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8006    2.0791    0.7824 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7611    0.2606   -1.6150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4031   -0.0810   -1.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8601    0.2851   -0.6070 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0967   -1.3182   -0.6931 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4215   -1.2356   -0.1753 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8838    0.0616   -0.1418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4143   -0.9106   -0.1499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3340    1.5038   -0.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4424   -0.8876    0.7926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3620    1.5270    0.8209 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2071   -2.3600    0.2646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9162    0.3313    1.2779 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5110    1.9388    0.2874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0040   -0.4790   -2.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7165    1.2179   -2.1516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4692   -2.2334   -0.8161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0598   -1.8678   -0.5227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9105    2.4431   -0.4674 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7517   -0.0949    0.6173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8749   -1.8184    1.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7307    2.4759    1.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7168    0.3494    2.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1026   -4.3042    0.4437 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3431    1.2789    1.0894 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2398    2.9910    0.8518 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 12  1  0  0  0  0
  2 17  1  0  0  0  0
  2 29  1  0  0  0  0
  3 17  2  0  0  0  0
  4 19  2  0  0  0  0
  5 12  1  0  0  0  0
  5 19  1  0  0  0  0
  5 25  1  0  0  0  0
  6 19  1  0  0  0  0
  6 30  1  0  0  0  0
  6 31  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  2  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 22  1  0  0  0  0
 11 12  2  0  0  0  0
 11 17  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
 14 16  2  0  0  0  0
 14 24  1  0  0  0  0
 15 18  2  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 16 27  1  0  0  0  0
 18 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69486099

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
34
31
38
27
15
22
43
41
26
3
28
36
17
14
42
35
4
11
33
12
19
13
21
18
39
37
10
24
5
7
25
23
20
32
40
29
9
30
6
8
16
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.08
10 -0.15
11 -0.09
12 0.1
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.81
18 -0.15
19 0.69
2 -0.65
22 0.15
23 0.15
24 0.15
25 0.37
26 0.15
27 0.15
28 0.15
29 0.5
3 -0.57
30 0.37
31 0.37
4 -0.57
5 -0.49
6 -0.8
7 0.32
8 -0.14
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
7

> <PUBCHEM_CONFORMER_ID>
0424461300000001

> <PUBCHEM_MMFF94_ENERGY>
44.0098

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.697

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18199179767088487051
10382601 240 18410571777965723876
10493431 412 18267018556338203876
10498660 4 13470121818931165939
10692045 39 18130208434002987266
12251169 10 18268429036541089175
12363563 72 15502375655918101877
12390115 104 18051704527249964556
12507560 40 18261956254696228949
12633257 1 18197789791207296105
12644460 14 18335978697355739386
12892183 10 18409459072530607041
13533116 47 18335426717160475907
13583140 156 18336259038408382149
14178342 30 18115598187258725475
14252887 29 17894352172315124597
14289901 80 18413386549339444907
14787075 74 17985548003422458377
14790565 3 18263650743754367212
14955137 171 18197218049493308166
15209294 21 18271242828066212981
15475509 84 18053669066317897857
15527383 91 18263085409634263903
15842332 3 17845067667359532799
16126227 98 17904489850477316172
1813 80 17699859410497462326
18785283 64 18333167272114833258
19784866 9 18343018900125513288
201361 129 18342174475031649364
20603629 256 18339086999099460035
20681677 274 18262519187158362771
20681677 76 18262790775289390725
20739085 24 18333452019656494924
21041028 32 18196085535062074700
21065198 48 18342741810726766139
21065198 57 18337112238083234865
21065199 12 18334863788407454585
21069387 34 10953733387590183165
21503847 285 18130796615971516852
21524375 3 18128533962722935220
21756936 100 17916018143651472292
21864079 5 17988364776151180325
23557571 272 13253639077411810005
23559900 14 18336826373370314449
31174 14 18263081028714946086
392239 28 18053393381484005715
4028521 119 12391221657572759427
458136 41 18335142020499091228
474 4 18339358681545688068
49207404 50 18260552259329256962
5104073 3 18336839598102192289
6049 1 17750792155954150709
633830 44 18201158853411280708
6442390 28 18265059209363674454
7097593 13 18410579448940747543
7615 1 17702639117425310551

> <PUBCHEM_SHAPE_MULTIPOLES>
367.29
9.56
3.01
1.11
4.51
1.07
-0.16
-3.71
4.32
-4.17
0.58
0.7
-0.09
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
773.044

> <PUBCHEM_SHAPE_VOLUME>
206.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$