9583181
  -OEChem-06191309413D

 33 34  0     0  0  0  0  0  0999 V2000
    4.9942    1.0099    0.9045 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.4297   -0.4990   -0.6294 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7822   -1.3244   -0.0097 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1251   -2.5878   -0.3139 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6883    0.7934    0.5679 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5321    2.9827   -0.4273 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6239    0.1018    0.1217 N   0  3  0  0  0  0  0  0  0  0  0  0
   -5.4325   -0.5675    0.3922 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5665   -0.9651    0.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8480   -0.5199    0.2426 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9881    0.0406    0.8788 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4677   -1.6222   -0.8070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9638   -1.2961    0.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2506   -0.2574    0.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3363    0.3963    0.9116 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8161   -1.2667   -0.7741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4588   -2.5644   -0.2474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6761    1.6061   -0.4430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3671    3.7074    0.8247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2813    3.7288   -1.6524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3177   -0.8965    0.2586 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3461    0.5274    1.6041 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1579   -2.4046   -1.4948 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6425    1.1743    1.6064 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4995   -1.7961   -1.4331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0035   -3.4752   -0.4535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7709    1.2254   -1.4782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6023    4.7704    0.7079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3341    3.6187    1.1761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0343    3.3104    1.5972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6341    4.7620   -1.5686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8015    3.2766   -2.5035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2084    3.7433   -1.8689 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4 17  2  0  0  0  0
  5 10  1  0  0  0  0
  5 18  2  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 14  1  0  0  0  0
  8 21  3  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 15  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  2  0  0  0  0
 12 23  1  0  0  0  0
 13 17  1  0  0  0  0
 13 21  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 24  1  0  0  0  0
 16 25  1  0  0  0  0
 17 26  1  0  0  0  0
 18 27  1  0  0  0  0
 19 28  1  0  0  0  0
 19 29  1  0  0  0  0
 19 30  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
M  CHG  2   1  -1   7   1
M  END
> <PUBCHEM_COMPOUND_CID>
9583181

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
9
5
10
7
4
6
8
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.52
10 -0.03
11 -0.15
12 -0.15
13 0.02
14 0.13
15 -0.15
16 -0.15
17 0.14
18 0.44
19 0.37
2 -0.52
20 0.37
21 0.54
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.06
3 0.59
4 -0.71
5 -0.58
6 -0.79
7 0.91
8 -0.56
9 -0.02

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 1 anion
1 2 acceptor
1 4 acceptor
1 8 acceptor
3 5 6 18 cation
5 3 4 10 13 17 rings
6 9 11 12 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00923A4D00000001

> <PUBCHEM_MMFF94_ENERGY>
61.4052

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.679

> <PUBCHEM_SHAPE_FINGERPRINT>
10006869 2 18121773938350856411
10165383 225 17473572164541697621
10498660 4 18263360309216627997
10670039 82 18263381265032128300
11595378 159 18114725089226925496
11833330 49 18333732433380631445
12107183 9 17685201782701841186
12173636 292 18267022747835758629
12236239 1 17312820493685531706
12403259 415 18060131042952773936
12788726 201 18260543403185853353
13140716 1 18194681694467016963
14955137 171 18265910231727485867
15961568 22 18191586565874309932
17357779 13 18341316856262781669
17876694 64 17675929789252818780
18785283 64 17900277591597487585
200 152 14418129647255271323
20510252 161 18340768139630343697
20600515 1 18339092587273645437
21029758 27 18334581291133374089
21285901 2 18272095963490773479
21524375 3 17612880292476310201
22182937 141 18127134073930858264
2297311 6 18411147947749387110
23366157 5 17466222350738542439
23402539 116 18341607161471005455
23557571 272 18411707569044988924
23559900 14 18201441411168278606
238 59 16746749830107216037
23845131 108 17546459882055048409
350125 39 18122631543913653651
3524813 1 18202558497042061872
621550 34 18131072619107437366
7364860 26 17763745790615218609
81228 2 18263376823481808753
90316 7 18191844886069540747

> <PUBCHEM_SHAPE_MULTIPOLES>
390.55
8.66
3.73
1.01
6.47
4.43
-0.15
-2.06
0.83
-3.63
-1.03
0.18
0.63
0.85

> <PUBCHEM_SHAPE_SELFOVERLAP>
835.518

> <PUBCHEM_SHAPE_VOLUME>
216

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$