57395676
  -OEChem-04242405463D

 32 34  0     0  0  0  0  0  0999 V2000
   -4.3099   -0.6270   -0.0129 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0511   -0.0085   -1.1031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2144   -2.0780    0.0645 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1718    1.6227    0.0361 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3842    2.9449    0.0898 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3279    1.8547    0.0282 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9178   -0.0375    1.4711 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7047    3.0809    0.0850 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1141    1.0948    0.0244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6950    0.0362    0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3610    0.9668   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571   -0.1623    0.5779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1614    1.8224   -0.5405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6475   -0.6917    0.5665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4518    1.2932   -0.5519 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5139   -0.4662   -0.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1969   -1.1390    0.9502 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9787   -1.1791   -1.1357 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3448   -2.5248    0.8906 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1265   -2.5648   -1.1954 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8096   -3.2376   -0.1822 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3840   -0.7303    1.1265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0012    2.8009   -0.9864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8205   -1.6597    1.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2533    1.8790   -0.9930 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6187   -0.5983    1.7942 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4558   -0.6739   -1.9446 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8762   -3.0487    1.6796 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7124   -3.1197   -2.0321 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9251   -4.3165   -0.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6316    0.7004    1.4345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0580   -0.7141    2.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  5  8  2  0  0  0  0
  6  8  1  0  0  0  0
  6 11  2  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 14  1  0  0  0  0
 12 22  1  0  0  0  0
 13 15  2  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 16 17  2  0  0  0  0
 16 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
 19 21  2  0  0  0  0
 19 28  1  0  0  0  0
 20 21  1  0  0  0  0
 20 29  1  0  0  0  0
 21 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57395676

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
14
1
9
2
4
5
6
11
7
8
12
13
10

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 1.45
10 -0.01
11 0.13
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 0.05
17 -0.15
18 -0.15
19 -0.15
2 -0.65
20 -0.15
21 -0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.65
30 0.15
31 0.42
32 0.42
4 0.59
5 -0.42
6 -0.34
7 -0.98
9 -0.02

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 7 donor
3 4 6 11 cation
5 4 5 6 8 11 rings
6 16 17 18 19 20 21 rings
6 9 10 12 13 14 15 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>
1

> <PUBCHEM_CONFORMER_ID>
036BC9DC00000003

> <PUBCHEM_MMFF94_ENERGY>
47.8981

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.539

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18124034791360100231
11405975 8 18339361864707116401
11578080 2 17024288770201945228
11595378 159 15482673451109351539
116883 192 18339360734618917061
12107183 9 18054522305227263977
12363563 72 18265619766825327866
12553582 1 18268442238748473463
12633257 1 18341900649755955983
12839892 36 18123732399955539714
13140716 1 18123747827478320120
13533116 47 18201438108506830483
138480 1 18338797814978004654
14790565 3 17904770225240720772
14848160 33 18410289173133279975
14866123 147 17188409370207480297
15422964 175 18126561215693295158
15635459 17 18335145305658676498
15848702 151 18412546483917208315
17138139 8 16910570946791628895
17492 89 18411982472975600119
17818456 19 17415857799036604889
20281475 54 18343020004253666595
20645477 70 18409158931277959359
20832881 197 18116999888421591051
21054139 6 17913197947443705303
21197605 99 17833559264120687475
21285901 2 17968083257774471485
21315764 371 15984524711622450415
21421861 104 18270417021930014377
21452121 199 18264765468160540664
221490 88 18335422356956163723
2255824 54 18339929332607391316
23184049 29 18192993721107083268
23419403 2 17896853535809624846
23559900 14 18409440392963534232
3060560 45 18341336707812652892
31174 14 18409450280099562452
314173 41 18338522910963971646
3286 77 18187641354058232398
33824 294 18339361988764983772
3421961 26 18411135814255616930
460360 51 18263938652607449889
495365 180 18128243678684177273
5104073 3 18411142446381331475
5902787 121 18264203604543831282
59682541 52 18196905904486752055
621550 34 18263357156711003133
7364860 26 18411136952791384272
7399639 24 18192417787420742189
81228 2 17476926753670719072
81539 233 18263646336885007236
8272917 22 18342185495949379405
9709674 26 18334858333440415987
9841814 1 18336551521212406730

> <PUBCHEM_SHAPE_MULTIPOLES>
399.38
8.59
3.44
1.02
9.98
0.7
0.01
-4.32
-0.72
-3.91
0.22
0.14
-0.4
0.34

> <PUBCHEM_SHAPE_SELFOVERLAP>
864.453

> <PUBCHEM_SHAPE_VOLUME>
219

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$