53236916
  -OEChem-05032422073D

 29 30  0     0  0  0  0  0  0999 V2000
   -1.4056    0.8671    2.3933 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4067    0.8685   -2.3924 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7946   -1.0897    0.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0430    3.2610   -1.0969 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.1821   -2.2751    1.0968 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.0442    3.2592    1.0983 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1823   -2.2755   -1.0984 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0728   -0.3925    0.0006 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.2535   -2.4291    0.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0844   -0.1037    1.1730 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0856   -0.1021   -1.1718 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1175    2.6594    0.0002 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.7130   -1.8930   -0.0009 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.0993   -1.1840    0.0003 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.1961    0.9456    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1934    0.3867   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2912    1.2474   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3899   -0.9941   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8884    0.5786    1.2970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8899    0.5806   -1.2960 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5854    0.7270   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6840   -1.5145   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7818   -0.6540   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7273   -0.4736    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2184    2.0422    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4278    1.4159   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8148   -2.5949   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5472   -0.3622    2.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5490   -0.3597   -2.0388 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  2  0  0  0  0
  2 20  2  0  0  0  0
  3 24  2  0  0  0  0
  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 14  2  0  0  0  0
 10 19  1  0  0  0  0
 10 24  1  0  0  0  0
 10 28  1  0  0  0  0
 11 20  1  0  0  0  0
 11 24  1  0  0  0  0
 11 29  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 23  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 25  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  2  0  0  0  0
 21 23  2  0  0  0  0
 21 26  1  0  0  0  0
 22 23  1  0  0  0  0
 22 27  1  0  0  0  0
M  CHG  6   4  -1   5  -1   8  -1  12   1  13   1  14   1
M  END
> <PUBCHEM_COMPOUND_CID>
53236916

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.57
10 -0.49
11 -0.49
12 0.91
13 0.91
14 0.91
15 0.27
16 -0.14
17 0.13
18 0.13
19 0.57
2 -0.57
20 0.57
21 -0.15
22 -0.15
23 0.13
24 0.69
26 0.15
27 0.15
28 0.37
29 0.37
3 -0.57
4 -0.52
5 -0.52
6 -0.52
7 -0.52
8 -0.52
9 -0.52

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
17
1 1 acceptor
1 10 donor
1 11 donor
1 15 anion
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 4 anion
1 5 acceptor
1 5 anion
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 8 anion
1 9 acceptor
6 10 11 15 19 20 24 rings
6 16 17 18 21 22 23 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
10

> <PUBCHEM_CONFORMER_ID>
032C54B400000001

> <PUBCHEM_MMFF94_ENERGY>
84.4712

> <PUBCHEM_FEATURE_SELFOVERLAP>
86.568

> <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 18053666064662589403
11680986 33 18266458900376350258
12236239 1 17775283846440728513
12403259 226 18334008410930799247
12507560 14 18343586234950055335
12553582 1 18341050718983393886
13027679 85 18410012126357405268
13140716 1 18122621918648850282
13965767 371 16479419061244164241
14142880 1 18056479448213514321
14223421 5 17829901175680208058
15209289 33 17917711266761687114
15375462 478 17703793595828249417
16945 1 18263661674112741051
1813 80 18201731617375340900
200 152 18201433662635495183
21029758 11 18411979139700624696
21029758 27 18408327670280151892
2334 1 17761775469588050956
23402539 116 18201433619553953502
23419403 2 17271123650017359280
23559900 14 18267862955055089441
2748010 2 18265884766259797668
3286 77 18408887360501088565
350125 39 17977110376723241424
7364860 26 18269554017224684016
9981440 41 17333356300149059656

> <PUBCHEM_SHAPE_MULTIPOLES>
416.18
6.7
2.82
1.4
2.69
1.43
0
-3.63
0
1.6
0
-1.22
0.5
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
911.273

> <PUBCHEM_SHAPE_VOLUME>
221.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$