8271
  -OEChem-04182406003D

 32 33  0     1  0  0  0  0  0999 V2000
   -1.1657    0.1071    2.3104 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3734    2.0993   -1.7906 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6674   -1.8437   -1.6334 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8309   -0.9920    0.3719 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4224    0.0682   -1.6964 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1025    0.7848    0.2416 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1013    2.1346    0.9738 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2694    0.0830    0.1158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0904   -0.0361    1.0875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6440    1.0780   -1.1594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2149    2.8582    1.1582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0055   -0.9998   -1.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3139    0.7304   -0.5315 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4416   -1.1871    0.6514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5742   -1.9834    1.1416 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5516    0.0971   -0.6452 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6792   -1.8202    0.5380 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7342   -1.1782   -0.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7740    2.8016    0.4210 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5683    1.9809    1.9559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7275    3.0566    0.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9147    2.3418    1.8192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0237    3.8340    1.6198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6653    0.1611   -2.6788 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1985    1.7191   -0.9642 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6598   -1.7304    1.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5898   -1.6042    1.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1079   -2.1564    2.1155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6289   -2.9301    0.5964 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3727    0.5959   -1.1516 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8226   -2.8129    0.9550 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6979   -1.6714   -0.1990 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 10  2  0  0  0  0
  3 12  2  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  4 15  1  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  5 24  1  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 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 13 16  1  0  0  0  0
 13 25  1  0  0  0  0
 14 17  2  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 18  2  0  0  0  0
 16 30  1  0  0  0  0
 17 18  1  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8271

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.57
10 0.57
12 0.69
13 -0.15
14 -0.15
15 0.3
16 -0.15
17 -0.15
18 -0.15
2 -0.57
24 0.37
25 0.15
26 0.15
3 -0.57
30 0.15
31 0.15
32 0.15
4 -0.42
5 -0.49
6 0.27
8 -0.14
9 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 11 hydrophobe
1 2 acceptor
1 3 acceptor
1 5 donor
6 4 5 6 9 10 12 rings
6 8 13 14 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0000204F00000002

> <PUBCHEM_MMFF94_ENERGY>
54.3177

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

> <PUBCHEM_SHAPE_FINGERPRINT>
11578080 2 17845353579143163193
12423570 1 14010220294925938489
12592029 89 16961808828458849661
13024252 1 16226626060576922809
13299463 15 18186512203082517206
14817 1 11008448212877068101
15906896 17 18126572210672338281
16945 1 17838891882196890841
18981168 100 11603413943898307302
19765921 60 13768465558284121733
200 152 18409163320840180230
20361792 2 17988915729785917502
20525323 117 18338520733852986874
21296965 67 18343585182857167235
21330990 113 15430899613363269737
21524375 3 17478331933377974664
21731516 1 18059572529046525726
22112679 90 17772778145034619417
22802520 49 17968084348163069853
23419403 2 18192134108866923465
23526113 38 17460014370433199703
23559900 14 16951107587377171904
23728640 28 17767679456424775658
2748010 2 17318737146290446190
298252 57 16885797429114569180
427121 178 15408126532729074459
53812653 217 18200601271976840872
5845 1 15553008165923492660
81228 2 18339916009323407896

> <PUBCHEM_SHAPE_MULTIPOLES>
342.86
4.59
2.53
1.73
4.14
0.93
-0.16
-2.73
-0.42
-1.38
0.4
-1.26
0.17
-0.59

> <PUBCHEM_SHAPE_SELFOVERLAP>
735.733

> <PUBCHEM_SHAPE_VOLUME>
186.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$