790989
  -OEChem-04242417403D

 34 37  0     0  0  0  0  0  0999 V2000
   -5.9096   -1.1799    0.1296 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.6430    2.2580   -0.0846 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8381   -0.3902   -0.2710 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2288    2.2569    0.1165 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6938    5.4897    0.2339 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0542   -2.7914   -0.4418 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9160   -3.8871    0.5651 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1396   -3.0184    0.5605 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1938   -1.5758   -0.3165 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229   -1.7536   -0.2575 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0161   -0.6262   -0.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6269    0.6434   -0.0872 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0157    0.6739   -0.1574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4204   -0.7600   -0.0746 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0949    1.9676    0.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0773    2.9331    0.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0543   -0.9051    1.1608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1793   -0.7452   -1.2466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4416   -1.0352    1.2242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5667   -0.8751   -1.1833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1979   -1.0201    0.0522 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8662    4.3408    0.1477 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2771   -3.1054   -1.4588 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0222   -4.9082    0.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2318   -3.7733    1.3975 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2606   -2.3226    1.3820 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0669   -3.4567    0.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3844   -2.7465   -0.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4800   -0.9182    2.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7034   -0.6324   -2.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9727    1.5722    0.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5666    3.2118    0.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9199   -1.1471    2.1938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1432   -0.8612   -2.1047 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 13  1  0  0  0  0
  2 16  1  0  0  0  0
  3  9  2  0  0  0  0
  3 13  1  0  0  0  0
  4 15  1  0  0  0  0
  4 31  1  0  0  0  0
  4 32  1  0  0  0  0
  5 22  3  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 28  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  2  0  0  0  0
 12 15  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 16  2  0  0  0  0
 16 22  1  0  0  0  0
 17 19  1  0  0  0  0
 17 29  1  0  0  0  0
 18 20  2  0  0  0  0
 18 30  1  0  0  0  0
 19 21  2  0  0  0  0
 19 33  1  0  0  0  0
 20 21  1  0  0  0  0
 20 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
790989

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.18
10 -0.15
13 0.3
15 0.08
16 0.06
17 -0.15
18 -0.15
19 -0.15
2 -0.08
20 -0.15
21 0.18
22 0.54
23 0.1
24 0.1
25 0.1
26 0.1
27 0.1
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.4
32 0.4
33 0.15
34 0.15
4 -0.88
5 -0.56
6 -0.07
7 -0.2
8 -0.2
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
000C11CD00000001

> <PUBCHEM_MMFF94_ENERGY>
57.4058

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.597

> <PUBCHEM_SHAPE_FINGERPRINT>
10074138 170 17399774026707021986
10411042 1 18338798892667240510
1100329 8 18049161060074946209
11265709 11 18339079272653981606
11578080 2 17415809484653872233
11582403 64 16454818923181040079
12107183 9 18269847411357919435
12236239 1 17632584893903490967
12293681 4 17978503136107614301
12553582 1 18340775831980853942
12730499 353 18120101834283678155
12788726 201 17976274438675204442
13004483 165 18195796384588799250
13009979 54 17846511304815613083
13052359 8 17472695828299474436
13134695 92 18410290307020295215
13140716 1 17906732857890630944
13533116 47 18336835286029457651
13540713 5 17682976392795494022
13583140 156 18264781024617190791
13590594 115 18266466404243950889
138480 1 18410856568377690068
13911987 19 18044684077108411422
13955234 65 18266182914679385755
14790565 3 18121795077690465604
14844126 61 17833534713939807130
14866123 147 17256521920757280827
15042514 8 17906737994639861795
15230672 131 17614006618366897748
16087824 20 17907017275664653701
16945 1 18339361993033512484
1813 80 18129393609054561798
20739085 24 18271258143919596939
20832881 197 18188493458996830419
21041028 32 18338518517185839783
21049683 271 18187939407930387886
21344244 78 18272922830684205563
21478907 32 18193556658059688083
22033318 11 17840625576876180721
2255824 54 18198627828903841318
23175994 123 18335985264329541039
23419403 2 17700381763912995456
23559900 14 18337672026814678307
23598288 3 17542536849967031974
23845131 108 17616815874078768587
2748010 2 18341040810066639268
283562 15 18046067060504276034
3091708 16 9140577157916103920
3421961 26 18410573989547132603
474 4 18053667155336492793
54173680 148 17905890275717837598
58807428 26 17981872344793829632
59025328 239 17626058102227849015
621550 34 17901954368051838571
633830 44 17769106974799983869
6442390 28 17472429123662767995
7399639 24 17613443663584842931
7471813 234 18342726395614777167
77188 2 18410855421568577164
81228 2 17904762176745456970
8272917 22 18268998751036028351
84936 182 17699008706251199441
9981440 41 17690554617116033697

> <PUBCHEM_SHAPE_MULTIPOLES>
443.53
7.76
5.68
0.94
10.67
6.58
0
-7.12
-0.43
-7.71
-0.88
0.62
-0.33
-0.21

> <PUBCHEM_SHAPE_SELFOVERLAP>
966.387

> <PUBCHEM_SHAPE_VOLUME>
246

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$