21337669
  -OEChem-05052400273D

 31 32  0     0  0  0  0  0  0999 V2000
   -0.5749    0.7186    0.0010 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0020   -2.5072    0.0011 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2621    3.7099    0.0010 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2013    0.3135   -0.0027 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3979   -0.4851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2705   -0.4554    1.2685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2692   -0.4541   -1.2694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2604    0.7114    1.2617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2589    0.7128   -1.2624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1160    0.7160   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4160   -1.6317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8235   -1.1363    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7491    0.2963    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8463   -3.0595   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7603    1.1711    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0201   -1.8894    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4856    2.5710    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1063    0.6981   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6402   -0.3634    2.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8342   -1.3918    1.3639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8329   -1.3903   -1.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6379   -0.3613   -2.1624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7156    1.6603    1.3389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9079    0.6466    2.1437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9052    0.6491   -2.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7139    1.6617   -1.3378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7693   -0.1653   -0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7683    1.5965   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4457   -3.2822    0.8869 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0040   -3.7484   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4453   -3.2815   -0.8889 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 13  1  0  0  0  0
  2 16  3  0  0  0  0
  3 17  3  0  0  0  0
  4 18  3  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 12  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  2  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21337669

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.36
11 -0.28
12 0.06
13 0.08
14 0.14
15 0.13
16 0.49
17 0.49
18 0.49
2 -0.56
3 -0.56
4 -0.56
5 0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
5 1 5 11 12 13 rings
6 5 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
0145964500000001

> <PUBCHEM_MMFF94_ENERGY>
28.302

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.457

> <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 17762341314523392718
10967382 1 18410856534149606118
11471102 20 18337669724310826055
11725454 13 16953897022290187525
12236239 1 17703507718953126405
13132413 78 18270967829932092984
13140716 1 18194682798632509584
13380535 21 18335710476247612582
14178342 30 18268980067939113418
14614273 12 17903630027645413511
15219456 202 18114185194420519635
15309172 13 18409169913419651363
16945 1 18410574028359612928
1813 80 17698457528550058902
18186145 218 18342179929671848383
18219364 16 18334859458642693673
20510252 161 17476642452067301601
20739085 24 18122651373614064328
21041028 32 18194125101096978424
21501502 16 17978232982506316476
21524375 3 18334576888533692547
21639500 275 18411127052744002581
22094290 62 18339363071097067264
2334 1 17762055840995562860
23558518 356 17828762086187086738
23598291 2 17987506031747044031
238 59 17829846024216098981
25 1 18408036303761546013
2748010 2 18193268599061532628
34934 24 18410849967545725594
350125 39 17977391856010808608
474 4 18413109450913413825
63268167 104 18341327821108351811
74978 22 18267020746491794024
77492 1 17703785873761985127
7832392 63 18341049700670060226
81228 2 16752132532319686832

> <PUBCHEM_SHAPE_MULTIPOLES>
349.62
6.08
3.14
0.97
0.6
0.5
0
1.32
0
-2.23
0
1.04
0.06
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
743.731

> <PUBCHEM_SHAPE_VOLUME>
188.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$