232939
  -OEChem-05241305103D

 31 33  0     0  0  0  0  0  0999 V2000
    3.8841    2.2772   -0.1520 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.9597    2.8627   -0.0051 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1148   -2.9684   -0.2669 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6215    0.4805   -0.0954 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6865    2.2857   -0.0788 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0710   -1.2599   -0.1773 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3188   -0.3096   -0.2036 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6627    0.0172   -0.1358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7661   -0.3200   -0.0900 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4582    1.1518   -0.1248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5554    1.8483   -0.0621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2991   -0.7421    1.1200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3555   -0.6783   -1.2945 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8349    0.9551   -0.1607 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4200   -1.3235   -0.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4439   -1.5388    1.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5005   -1.4749   -1.2886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0448   -1.9051   -0.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3770    4.3321    0.9082 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4725   -3.6899    1.2689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8405   -0.4632    2.0653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9412   -0.3494   -2.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8678   -1.8737    2.0680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9685   -1.7601   -2.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9363   -2.5253   -0.0739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0036    4.0389    1.8929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2102    5.0274    1.0375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5819    4.8329    0.3497 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8689   -4.7019    1.3853 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3810   -3.7429    1.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7832   -3.0895    2.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 11  1  0  0  0  0
  2 19  1  0  0  0  0
  3 15  1  0  0  0  0
  3 20  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6  8  1  0  0  0  0
  6 15  2  0  0  0  0
  7 14  2  0  0  0  0
  7 15  1  0  0  0  0
  8 10  2  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 12 16  1  0  0  0  0
 12 21  1  0  0  0  0
 13 17  2  0  0  0  0
 13 22  1  0  0  0  0
 16 18  2  0  0  0  0
 16 23  1  0  0  0  0
 17 18  1  0  0  0  0
 17 24  1  0  0  0  0
 18 25  1  0  0  0  0
 19 26  1  0  0  0  0
 19 27  1  0  0  0  0
 19 28  1  0  0  0  0
 20 29  1  0  0  0  0
 20 30  1  0  0  0  0
 20 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
232939

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
11
14
15
10
12
16
5
7
8
6
2
9
13
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.18
10 0.23
11 0.24
12 -0.15
13 -0.15
14 0.49
15 0.72
16 -0.15
17 -0.15
18 -0.15
19 0.23
2 -0.29
20 0.23
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
3 -0.33
4 0.33
5 -0.57
6 -0.57
7 -0.62
8 0.11
9 -0.02

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
00038DEB00000001

> <PUBCHEM_MMFF94_ENERGY>
64.3526

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.73

> <PUBCHEM_SHAPE_FINGERPRINT>
10090160 65 18191020308336238180
10967382 1 18195247947487607044
1100329 8 17905325126493208600
11578080 2 17488719243311463009
11582403 64 15954912845194243605
12236239 1 17487630834332258975
12553582 1 18341051933725922287
12788726 201 18268987584179113417
13004483 165 18342168935009199099
13083527 12 18264182799991664778
13140716 1 18195526987423530864
13911987 19 17973730469527141868
13965767 371 17483726326787124505
14178342 30 18266445522012315184
14223421 5 18411139117270148636
14790565 3 17978525443815263265
15042514 8 17761496893746024107
15442244 35 18194682553624051612
16945 1 18339080522425823500
19591789 44 17544483406423095252
20028762 73 17407409494928279686
20645477 70 18410846690048271087
21421861 104 18334860484949844026
21501502 16 18338237042520365436
2255824 54 17838621415559249325
23184049 29 18265048033774478066
2334 1 18410857629376868188
23419403 2 16676328541336153096
23558518 356 18262247616423806848
23559900 14 18265038164118694146
23598288 3 18200032815727452060
23728640 28 17762613989160028659
266924 87 18409729577739370460
2748010 2 18340484465751872252
283562 15 18339648948700515224
3091708 16 8703180476115701833
33824 294 18336265768290331842
34934 24 18413112779560696841
352729 6 17984704407162876717
54173680 148 18195248819186775893
5486654 36 17972608679846134866
77492 1 17487912322167380839
81228 2 18335134242097618257
9709674 26 18268990882281402318

> <PUBCHEM_SHAPE_MULTIPOLES>
401.24
6.85
4.73
1.05
0.51
2.25
0.06
-3.84
-0.26
0.79
1.38
-0.66
-0.5
-0.93

> <PUBCHEM_SHAPE_SELFOVERLAP>
837.648

> <PUBCHEM_SHAPE_VOLUME>
232.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$