90470965
  -OEChem-10091916393D

 32 35  0     0  0  0  0  0  0999 V2000
    2.5655   -2.9324   -1.0979 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.5652   -2.9329    1.0973 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2551   -2.4194   -0.0002 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.7215   -0.1810   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0992    1.1016   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3408    1.2221    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1614   -0.3015   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1336    0.0496    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9542    0.8710   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1276   -1.3064   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5165   -1.1970   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9483    2.2270   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3372    2.1176   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0473    2.4541   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8678   -1.5337    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5377    0.1239    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3584    0.7967   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4440    2.5185   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1902    1.3516    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2645   -1.5981    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0108   -0.4312    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2912   -2.3106   -0.0005 H   1  0  0  0  0  0  0  0  0  0  0  0
   -0.5490    3.2379    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   -2.9280    3.0320   -0.0002 H   1  0  0  0  0  0  0  0  0  0  0  0
    1.5210    3.4050   -0.0007 H   1  0  0  0  0  0  0  0  0  0  0  0
   -2.3431   -2.4854    0.0004 H   1  0  0  0  0  0  0  0  0  0  0  0
    4.1650   -0.7645    0.0010 H   1  0  0  0  0  0  0  0  0  0  0  0
   -4.9605    1.7036   -0.0002 H   1  0  0  0  0  0  0  0  0  0  0  0
    3.9417    3.4839   -0.0004 H   1  0  0  0  0  0  0  0  0  0  0  0
    5.2749    1.3949    0.0008 H   1  0  0  0  0  0  0  0  0  0  0  0
   -4.7622   -2.5635    0.0007 H   1  0  0  0  0  0  0  0  0  0  0  0
   -6.0955   -0.4740    0.0003 H   1  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  3  2  0  0  0  0
  3 11  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  2  0  0  0  0
  7  9  1  0  0  0  0
  7 15  2  0  0  0  0
  8 11  1  0  0  0  0
  8 16  2  0  0  0  0
  9 13  1  0  0  0  0
  9 17  2  0  0  0  0
 10 11  2  0  0  0  0
 10 22  1  0  0  0  0
 12 13  2  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 18  1  0  0  0  0
 14 25  1  0  0  0  0
 15 20  1  0  0  0  0
 15 26  1  0  0  0  0
 16 19  1  0  0  0  0
 16 27  1  0  0  0  0
 17 21  1  0  0  0  0
 17 28  1  0  0  0  0
 18 19  2  0  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
 20 21  2  0  0  0  0
 20 31  1  0  0  0  0
 21 32  1  0  0  0  0
M  CHG  2   1  -1   3   1
M  ISO  8  22   2  23   2  24   2  25   2  26   2  27   2  28   2  29   2
M  ISO  3  30   2  31   2  32   2
M  END
> <PUBCHEM_COMPOUND_CID>
90470965

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.52
10 -0.15
11 0.13
12 -0.15
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
21 -0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 0.91
30 0.15
31 0.15
32 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 1 anion
1 2 acceptor
6 4 5 6 8 10 11 rings
6 4 5 7 9 12 13 rings
6 6 8 14 16 18 19 rings
6 7 9 15 17 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
11

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
05647A3500000001

> <PUBCHEM_MMFF94_ENERGY>
83.7847

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.673

> <PUBCHEM_SHAPE_FINGERPRINT>
10090160 65 18189892191777942797
10411042 1 18122626042129521926
10616163 171 18340207496206423863
10906281 52 18115324386977194121
10967382 1 18410855485914017188
11578080 2 17169536424920581526
11963148 33 18118960540956467619
12107183 9 17909557151581543425
12592029 89 18410012169433471256
12788726 201 17346046550430918689
12839892 36 18338497738577004890
13009979 54 17630052542298877722
13140716 1 18122617520871435976
138480 1 18266459793935581154
14223421 5 18409728434987574933
14787075 74 18127691753969690265
14790565 3 18122069968144629885
15196674 1 18410574032549435973
15375462 6 18410856576999143381
15442244 35 18195246620237237057
15536298 74 18341896268408856975
15927050 60 16539055988035472021
16945 1 18410575080542470756
17492 89 18411137996426823763
1813 80 17313111843435355261
18681886 176 18265893743343300632
19591789 44 18051693540179776101
200 152 18130224964799631445
20600515 1 17619894068718188682
20645477 70 18412825785234480335
20691752 17 17531537464069676241
20905425 154 18341335487672649580
21267235 1 18338244850480570757
21421861 104 18188204308290641227
21501502 16 18339644425835623745
221490 88 18409738326265732410
23184049 29 18265894648836854375
2334 1 18338516314120609992
23366157 5 18114185198757522516
23402539 116 18269831089464258125
23558518 356 18262809436832861105
23559900 14 18340762620360088746
23566358 2 18337950091154306645
2748010 2 18122898733929091860
2871803 45 18410009970157085765
335352 9 18410855434495729372
33824 294 18410011069752992570
34934 24 18412258476200262407
350125 39 18337952402490887296
352729 6 18047762786400659784
4280585 95 17908995301256385510
43471831 8 18336542819597888040
474 4 18115590485981391732
474229 33 18266176321720015080
5104073 3 18409733920325282033
59755656 215 18408041822915840788
6138700 20 18410580566159752214
7364860 26 18341051835321326598
8272917 22 18411985770992882279
9709674 26 18409172103842689163

> <PUBCHEM_SHAPE_MULTIPOLES>
415.45
8.48
3.19
0.69
4.88
1.21
0
-0.28
0
-2.52
0
-0.18
0.23
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
951.036

> <PUBCHEM_SHAPE_VOLUME>
215.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$