9583423
  -OEChem-09192616053D

 33 34  0     0  0  0  0  0  0999 V2000
   -5.8326    1.9766    0.1843 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2007   -0.1297   -0.1797 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6053    0.5407    1.8014 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0352    0.3476    0.0794 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0597   -3.0447    0.7859 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.1568   -2.3050   -0.0208 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3320    0.0229   -0.5127 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3624   -2.1377    0.2755 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.6354    0.2483   -0.0083 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5778    0.5475    0.9138 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7505    0.7497    1.6253 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2376    0.1781   -0.5433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9620   -0.8709    0.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1564    0.0278   -0.9000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9233    0.5365    0.1207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8560    1.4062   -0.7773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3048   -0.6918    0.3547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1988    1.5855   -0.4453 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8026   -0.3754   -2.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2736    0.1447   -0.4415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3602    0.7274    0.4717 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1846   -0.3001   -1.7402 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3974    0.4093    0.3906 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9143    0.4066    0.5789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3062    2.2351   -1.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8977   -1.4895    0.7966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6630    2.5492   -0.6356 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3468   -0.6863   -2.9655 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0080   -0.5420   -2.3973 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1829    0.7657    1.4150 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2786    0.8681    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7593    0.6976    1.5313 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3839    1.0637    2.5176 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 21  1  0  0  0  0
  3 21  1  0  0  0  0
  4 14  1  0  0  0  0
  4 20  1  0  0  0  0
  5  8  1  0  0  0  0
  6  8  2  0  0  0  0
  7 24  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 23  2  0  0  0  0
 10 24  1  0  0  0  0
 10 31  1  0  0  0  0
 11 24  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 19  2  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 15 21  1  0  0  0  0
 16 18  2  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 22  1  0  0  0  0
 19 28  1  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 22 29  1  0  0  0  0
 23 30  1  0  0  0  0
M  CHG  2   5  -1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
9583423

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.34
10 -0.37
11 -0.8
12 0.05
13 0.13
14 0.09
15 -0.14
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.34
20 0.05
21 1.16
22 -0.15
23 0.47
24 0.69
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.34
30 0.06
31 0.37
32 0.37
33 0.37
4 -0.28
5 -0.52
6 -0.52
7 -0.57
8 0.91
9 -0.51

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 10 donor
1 11 donor
1 4 acceptor
1 5 acceptor
1 5 anion
1 6 acceptor
1 7 acceptor
1 9 acceptor
5 4 14 19 20 22 rings
6 12 13 15 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
3

> <PUBCHEM_CONFORMER_ID>
00923B3F00000001

> <PUBCHEM_MMFF94_ENERGY>
55.0553

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.888

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18259984894877741344
10319926 262 18337949108113191632
12035758 1 18340501031635755961
12236239 1 16950570999009691677
12516196 113 14706927341779734804
12616971 3 16878224255706146742
12633257 1 18408885174115081268
13140716 1 18117571823747282021
13288520 33 12973603331151354605
13533116 47 18129102234768921270
13540713 5 17679879372558944351
13668630 136 13262391138735416968
13685833 64 14418135110806891772
13914758 101 15913057469681921098
14251764 18 18335416872451855242
14341114 176 18334575755184793276
14350574 20 12612753523468029396
15048467 5 15554449574544611409
15348495 7 18340761667900696920
15537594 2 17023173942968886698
15716309 27 16081085974741802792
15849732 13 17022620879344365198
17980427 23 18339078310475598908
1813 80 15792015520272617926
18335252 98 15482671312479200709
20567600 254 18340761568610111453
21267235 1 14057004905693173292
21307412 95 7925622290072061745
21637258 2 14129059235508385920
21781055 127 18124343565069823244
22224240 67 18343579646475498205
23402539 116 18411695504698125989
23559900 14 18269016240243429558
23622692 88 18040715878997286668
25147074 1 17459763694782955358
2838139 119 16845572010876301097
2916195 48 18202281386137537833
34797466 226 10809346633945007798
5104073 3 18117570531120388721
5283156 175 11671790351483884844
5364581 5 18121769793645022128
59755656 520 18343857822970495647
7226269 152 18272369754560066433
9953998 17 18114453553184397624

> <PUBCHEM_SHAPE_MULTIPOLES>
428.69
16.91
1.75
1.31
24.46
1.26
0.26
-6.84
-8.07
-2.26
-0.31
0.76
-0.02
0.71

> <PUBCHEM_SHAPE_SELFOVERLAP>
931.336

> <PUBCHEM_SHAPE_VOLUME>
235.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$