62329
 OpenBabel05082101303D

 36 36  0  0  0  0  0  0  0  0999 V2000
   -1.2090   -2.9625   -1.0984 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.2132    2.9668    1.0961 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.2089   -2.9638    1.0968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2141    2.9643   -1.0991 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9223    0.0051    1.0983 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.9234    0.0047   -1.0969 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9082   -2.4410   -0.0005 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.9122    2.4439   -0.0011 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.3204    0.0046    0.0004 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.4326   -0.0001    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8949    0.0015    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1964   -1.2060    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1985    1.2100    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9507   -0.7274    1.2606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9521   -0.7300   -1.2566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0591    1.4128   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1984   -1.2049   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1965    1.2110   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8949    0.0037   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9488   -2.5029   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9453    2.5101    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9050   -0.2989    1.5948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1912   -1.7807    1.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2656   -0.6311    2.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9064   -0.3016   -1.5910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2678   -0.6357   -2.1078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1934   -1.7828   -1.0951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1520    1.2269    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0291    1.9564    0.9436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0299    1.9543   -0.9453 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6798   -3.0945    0.8813 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7064   -3.0765   -0.9025 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0368   -2.4060    0.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5855    2.5765   -0.8862 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3170    3.4037   -0.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5699    2.5836    0.8978 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  9  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 19  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  2  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 19  1  0  0  0  0
 18 21  1  0  0  0  0
 20 31  1  0  0  0  0
 20 32  1  0  0  0  0
 20 33  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
M  CHG  6   1  -1   2  -1   5  -1   7   1   8   1   9   1
M  END
>  <PUBCHEM_COMPOUND_CID>
62329

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.52
10 0.14
11 -0.14
12 0.13
13 0.13
17 -0.14
18 -0.14
19 0.13
2 -0.52
20 0.14
21 0.14
3 -0.52
4 -0.52
5 -0.52
6 -0.52
7 0.91
8 0.91
9 0.91

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 1 anion
1 2 acceptor
1 2 anion
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 5 anion
1 6 acceptor
4 10 14 15 16 hydrophobe
6 11 12 13 17 18 19 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>
0000F37900000001

>  <PUBCHEM_MMFF94_ENERGY>
136.5517

>  <PUBCHEM_FEATURE_SELFOVERLAP>
56.07

>  <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17978229692704572006
10967382 1 18266458711181589061
11132069 177 18272928332304994464
11578080 2 17272819153188029809
12553582 1 18410577309767394110
13027679 85 18267028438878408989
13140716 1 18266741474975504098
13172582 1 18339930410490844657
14178342 30 18053375509766793584
14614273 12 18044654192088155597
14790565 3 18266481899795364608
15042514 8 18409450310112196690
15309172 13 18341055120665359571
16752209 62 18263629710850254876
16945 1 18410573998305469318
193761 8 17834114525754619969
19591789 44 18338528550271829499
20510252 161 18343581807134581936
21501502 16 18122908616353362752
22182313 1 18195810657028387422
2334 1 17906452478257025234
23402539 116 18341880892484063734
23419403 2 15810224420222452203
23493267 7 17603299341283194665
23559900 14 18128262191306532510
2748010 2 18123190100083486438
589210 1 17761772858411276909
7364860 26 17477199436253230230
81228 2 18411418423240889256

>  <PUBCHEM_SHAPE_MULTIPOLES>
382.01
5.06
3.57
1.02
2.84
0.13
0
0.04
0
-0.93
0
-0.36
-0.12
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
812.88

>  <PUBCHEM_SHAPE_VOLUME>
215.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
