4659569
  -OEChem-05132416553D

 31 32  0     0  0  0  0  0  0999 V2000
    0.9774    0.7272    2.5337 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6151    2.8978   -0.9622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1665    0.6166   -1.0593 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7562   -2.8526    0.5331 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.3612   -1.7694   -0.5012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2267   -1.8045    0.0313 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.4428    0.5106    0.6879 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1154    0.1659    0.5689 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9102    0.4770    1.3211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1849   -0.6470    0.6595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8914    1.6983    0.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4478   -0.6151    0.0681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1544    1.7301   -0.4327 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4275   -0.4301   -0.8739 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0333   -0.1152   -0.7948 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3534    0.1490    1.2113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9326    0.5733   -0.4780 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1894   -0.4133   -1.5161 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5095   -0.1490    0.4899 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6635   -0.7497   -1.6453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7765   -1.5551    1.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2835    2.5978    0.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0911   -0.1128   -1.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4446    0.3648    2.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1133   -0.6291   -2.5786 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4686   -0.1573    1.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4101   -1.2390   -1.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4472   -1.4353   -2.4717 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0981    0.1675   -2.0549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2938    2.7073   -1.6299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5072    1.5254   -1.0340 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 13  1  0  0  0  0
  2 30  1  0  0  0  0
  3 17  1  0  0  0  0
  3 31  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 15  2  0  0  0  0
  8 16  1  0  0  0  0
 10 12  1  0  0  0  0
 10 21  1  0  0  0  0
 11 13  2  0  0  0  0
 11 22  1  0  0  0  0
 12 17  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 18  1  0  0  0  0
 15 23  1  0  0  0  0
 16 19  2  0  0  0  0
 16 24  1  0  0  0  0
 18 25  1  0  0  0  0
 19 26  1  0  0  0  0
 20 27  1  0  0  0  0
 20 28  1  0  0  0  0
 20 29  1  0  0  0  0
M  CHG  2   4  -1   6   1
M  END
> <PUBCHEM_COMPOUND_CID>
4659569

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
6
3
5
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.57
10 -0.15
11 -0.15
12 0.13
13 0.08
14 -0.14
15 -0.15
16 -0.15
17 0.08
18 -0.15
19 -0.15
2 -0.53
20 0.14
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
3 -0.53
30 0.45
31 0.45
4 -0.52
5 -0.52
6 0.91
7 0.09
8 0.09
9 0.4

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 donor
1 3 donor
1 4 acceptor
1 4 anion
1 5 acceptor
6 7 10 11 12 13 17 rings
6 8 14 15 16 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
15

> <PUBCHEM_CONFORMER_ID>
0047197100000001

> <PUBCHEM_MMFF94_ENERGY>
71.8582

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.681

> <PUBCHEM_SHAPE_FINGERPRINT>
11089746 13 17385732409392079964
11543360 7 18334585654936327804
11582403 64 15969818640273935025
11640471 11 17096082472395379101
11796584 16 18268712698020442582
12173636 292 17974554819859454749
12236239 1 17240199902491428328
12363563 72 17203613662094215562
12553582 1 18188203333913722795
12670546 177 18409175428395198996
12714826 92 18343306980487475474
13296908 3 17704353260384844936
13544653 18 17132116836097906864
14251764 30 17825405213101296051
14386348 63 17846499235846357942
15961568 22 18116707607682742892
16752209 62 18114444735241959899
17870717 6 18412551985169045014
18186145 218 18271808991124514536
19141452 34 17845936359440611527
193927 3 16988575567701579206
19862831 5 17167858681771878146
20300324 65 18113343015647533372
20325693 3 18334581222187082983
20645477 70 17131819968058660024
20693207 138 18202003256903200064
20871999 31 18409451366610425629
21065201 7 18410569557631012890
21713013 43 18272375265245349188
21756936 100 17023483940475587632
22094290 60 18335138708667836187
22393880 68 18338240350083241398
22620623 9 18412258428807955213
231179 274 12901547957864635188
23175994 123 17489868232556339032
23402539 116 17167867456864791708
23402655 69 17240203197179666156
23526113 38 17846204553839781904
23557571 272 18340760524753996616
23559900 14 18412822491384785328
23598291 2 17241591841336386386
2748010 2 17975109231781465857
2838139 119 14925323246210491335
3082319 5 17603586335319052946
312425 83 18043268855182549406
474 4 15936415511650310920
4921388 177 18339933635858354913
5104073 3 16629970911307727874
6049 1 18130781291343972040
77492 1 17240473676739561624

> <PUBCHEM_SHAPE_MULTIPOLES>
377.26
9.78
1.99
1.56
6.72
0.26
-0.36
3.47
4.26
-3.29
0.19
1.2
-0.29
1.46

> <PUBCHEM_SHAPE_SELFOVERLAP>
825.203

> <PUBCHEM_SHAPE_VOLUME>
204.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$