11419235
  -OEChem-04232404403D

 36 39  0     1  0  0  0  0  0999 V2000
   -3.5431   -0.8753    1.2137 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.3938   -0.8789    3.4288 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.4276    1.3087    0.8476 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3780    1.1082    3.4226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7304   -3.1481   -1.9564 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.9138    2.5790   -2.5137 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.7257   -1.7262   -1.7658 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8722    1.2847   -1.9041 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.6171   -2.9326   -0.8112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8427    3.5176   -0.8139 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0869   -1.6234    0.4197 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2312    1.3489    0.2832 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5970    0.1281    1.0985 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0663    0.0192    1.5422 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1382   -1.3101   -0.8274 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0099    1.3328   -0.9488 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0672   -1.5062   -0.3771 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2061    1.3554   -0.5087 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9557    0.1919    1.0497 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.9365    0.0879    2.8982 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.5239   -2.5561   -1.2281 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.2753    2.5682   -1.4636 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.3849   -1.6269   -0.5891 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.5284    1.3278   -0.7249 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.0165   -1.1514    0.6536 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8975    1.2994    0.5410 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5246   -1.2191    0.9512 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6442    1.2448    0.8379 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1827   -0.8745   -1.3407 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2603    0.7264   -1.4142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4688   -1.9863    1.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2796    2.2016    1.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7432   -2.1100    1.5572 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9305    2.1585    1.3763 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3548   -1.2132   -2.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4376    1.0014   -2.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3 19  2  0  0  0  0
  4 20  2  0  0  0  0
  5 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 21  2  0  0  0  0
 10 22  2  0  0  0  0
 11 23  2  0  0  0  0
 12 24  2  0  0  0  0
 13 19  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 20  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 21  1  0  0  0  0
 15 25  1  0  0  0  0
 15 29  1  0  0  0  0
 16 22  1  0  0  0  0
 16 26  1  0  0  0  0
 16 30  1  0  0  0  0
 17 23  1  0  0  0  0
 17 27  1  0  0  0  0
 17 29  1  0  0  0  0
 18 24  1  0  0  0  0
 18 28  1  0  0  0  0
 18 30  1  0  0  0  0
 25 27  1  0  0  0  0
 25 31  1  0  0  0  0
 26 28  1  0  0  0  0
 26 32  1  0  0  0  0
 27 33  1  0  0  0  0
 28 34  1  0  0  0  0
 29 30  1  0  0  0  0
 29 35  1  0  0  0  0
 30 36  1  0  0  0  0
M  CHG  8   1  -1   2  -1   5  -1   6  -1   7  -1   8  -1  19   1  20   1
M  CHG  4  21   1  22   1  23   1  24   1
M  END
> <PUBCHEM_COMPOUND_CID>
11419235

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.52
10 -0.52
11 -0.52
12 -0.52
13 -0.53
14 -0.53
15 -0.53
16 -0.53
17 -0.53
18 -0.53
19 1.03
2 -0.52
20 1.03
21 1.03
22 1.03
23 1.03
24 1.03
25 0.54
26 0.54
27 0.54
28 0.54
29 0.54
3 -0.52
30 0.54
4 -0.52
5 -0.52
6 -0.52
7 -0.52
8 -0.52
9 -0.52

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
17
1 1 acceptor
1 10 acceptor
1 11 acceptor
1 12 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 acceptor
5 15 17 25 27 29 rings
5 16 18 26 28 30 rings
6 13 14 25 26 27 28 rings
7 13 15 16 25 26 29 30 rings
7 14 17 18 27 28 29 30 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
00AE3E6300000001

> <PUBCHEM_MMFF94_ENERGY>
163.0949

> <PUBCHEM_FEATURE_SELFOVERLAP>
97.735

> <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 18270137771619560675
10948715 1 18193579932397820252
11578080 2 17915721257947111841
12423570 1 12370430416039169757
144361 1 18265027211566889628
16945 1 17987255475875828424
18981168 100 17773007921447725305
20691752 17 17387441032437885481
22112679 90 18119226592482805345
22344851 262 18049468094301269421
23419403 2 17192079553022241615
2748010 2 18263926523202925668
5845 1 13758071857850695498

> <PUBCHEM_SHAPE_MULTIPOLES>
487.18
3.97
3.19
2.75
0.15
0.01
-1.99
-0.24
0.14
1.21
2.24
-0.55
0.26
0.22

> <PUBCHEM_SHAPE_SELFOVERLAP>
1083.068

> <PUBCHEM_SHAPE_VOLUME>
252.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$