5955
  -OEChem-05052414313D

 20 21  0     0  0  0  0  0  0999 V2000
   -2.3882    2.2644   -0.0008 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.4976    0.4709    0.0003 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.5707   -1.5190    0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2775    1.6298    0.0001 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4881   -0.2697    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0205   -0.4289    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2288    0.2346    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1958    0.3323   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0402   -1.8324   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4206   -0.5026    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1350    1.7214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1012    2.3541   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1527   -2.5589   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3789   -1.8960    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8804   -2.5044   -0.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3917   -0.0150    0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0208    2.3505    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2254    3.4276   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1287   -3.6454   -0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3034   -2.4664    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  5  2  0  0  0  0
  4  7  1  0  0  0  0
  4 12  2  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  2  0  0  0  0
  8 11  2  0  0  0  0
  9 13  1  0  0  0  0
  9 15  1  0  0  0  0
 10 14  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 14  2  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
M  CHG  4   1  -1   2  -1   4   1   5   1
M  END
> <PUBCHEM_COMPOUND_CID>
5955

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.75
10 -0.15
11 -0.15
12 -0.06
13 -0.15
14 -0.15
15 0.15
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.52
20 0.15
3 -0.52
4 0.57
5 0.91
7 0.09
8 0.13
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 anion
1 2 acceptor
1 2 anion
1 3 acceptor
6 4 6 7 8 11 12 rings
6 6 7 9 10 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
0000174300000001

> <PUBCHEM_MMFF94_ENERGY>
57.9302

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.556

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18194401091489856423
11206711 2 18409730685518601445
12423570 1 10970799092432929339
12524768 44 18050000301031981139
13140716 1 18050287273434884314
13380535 76 18122900924293769479
15001771 113 18266745877174654793
16945 1 18338517563639608007
17990270 104 17544752786476722155
193761 8 18266459995498545601
20510252 161 18272089370409940960
20645476 183 17825414923620736670
20645477 70 17112115899351135031
20871998 184 18272934950728440958
21501502 16 18194688282962809356
22802520 49 17985843544290742662
2334 1 18338798918410105314
23526114 1 16681193609605778486
23552423 10 17831298672149367375
23559900 14 18199187279540721342
241688 4 18194119839935822099
2748010 2 18267027154461557071
66348 1 18410570678126944459
7364860 26 17621321663780334872
81228 2 18409167735575755441

> <PUBCHEM_SHAPE_MULTIPOLES>
260.54
3.83
2.91
0.58
1.44
0.95
0
-1.37
0
-0.76
0
-0.04
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
574.242

> <PUBCHEM_SHAPE_VOLUME>
139.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$