9580508
  -OEChem-05082416253D

 32 34  0     0  0  0  0  0  0999 V2000
   -3.2365    1.2222   -0.0970 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4915   -1.4771   -0.5877 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0291   -1.9550    0.1731 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.7926    0.0943   -0.0190 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6566    1.2969   -0.1137 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6121    0.4603   -0.0361 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0107    1.6617   -0.1536 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8383   -0.7187    0.0591 N   0  3  0  0  0  0  0  0  0  0  0  0
   -4.1573   -0.2154    0.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5755   -0.1703    0.0332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8047    0.3273   -0.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3589   -1.3334    0.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9726   -1.0057    0.1017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3776    0.8509    0.4931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5306    1.0640   -0.0885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7626    0.5564    0.3338 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9796    0.7913   -0.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9661   -0.6784   -0.2418 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1306   -0.5802    0.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5094   -0.2277    0.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4229   -1.0915    0.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    1.1281   -0.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7266   -2.3473    0.2346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1742   -1.7335    0.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0135    1.7706    0.9343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5947    2.1650   -0.1879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5686    1.2159    0.6282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9103   -1.1499   -0.4753 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2988   -1.2733    0.1221 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5490   -2.1664    0.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5444    2.2998   -0.2057 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0443    1.8675   -0.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  2 10  1  0  0  0  0
  2 18  1  0  0  0  0
  3  8  1  0  0  0  0
  4  8  2  0  0  0  0
  5  6  1  0  0  0  0
  5 17  1  0  0  0  0
  5 31  1  0  0  0  0
  6 15  2  0  0  0  0
  7 17  2  0  0  0  0
  7 22  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  2  0  0  0  0
 10 14  2  0  0  0  0
 11 13  2  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 16  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  2  0  0  0  0
 16 27  1  0  0  0  0
 17 19  1  0  0  0  0
 18 28  1  0  0  0  0
 19 21  2  0  0  0  0
 19 29  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 30  1  0  0  0  0
 22 32  1  0  0  0  0
M  CHG  2   3  -1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
9580508

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
23
30
32
35
27
24
34
4
25
15
28
16
29
26
11
36
19
10
6
12
33
20
2
18
17
3
22
13
14
21
9
8
5
31
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.08
10 0.04
11 -0.05
12 -0.15
13 -0.15
14 -0.15
15 0.47
16 -0.15
17 0.41
18 -0.11
19 -0.15
2 -0.08
20 0.13
21 -0.15
22 0.16
23 0.15
24 0.15
25 0.15
26 0.06
27 0.15
28 0.15
29 0.15
3 -0.52
30 0.15
31 0.4
32 0.15
4 -0.52
5 -0.46
6 -0.49
7 -0.62
8 0.91
9 0.04

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 3 acceptor
1 3 anion
1 4 acceptor
1 5 donor
1 6 acceptor
3 5 7 17 cation
5 1 9 11 12 13 rings
5 2 10 14 16 18 rings
6 7 17 19 20 21 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
2

> <PUBCHEM_CONFORMER_ID>
00922FDC00000001

> <PUBCHEM_MMFF94_ENERGY>
51.9143

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.752

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 12967126116868771614
100830 39 18338797802568811369
10299344 5 18411139134133402759
10319688 140 17241595131508773954
106641 1 15482665805777199370
11315181 36 18060705009402273001
11524674 6 16702020903042266399
11638347 137 14908187434626744964
11719270 70 17918276441724589030
12091667 2 17967814947362937797
12166972 35 18334296487178149461
12236239 1 18412826910763682025
12516196 113 18131912671586814665
12592606 108 18411698803069822895
12643181 29 17822010938642705539
12838862 33 18337374003038468202
13533116 47 18342738494294874923
13685833 64 18408604747331534096
13885169 127 18412262805527621481
14123256 10 16732983119850871826
14251764 18 18413390942605691901
14251764 46 18410856563934756874
14617045 38 18040154002538198138
15183329 4 18260824895753869939
15419008 47 16588016927118946773
15690457 1 18201996651407243759
15716309 27 18343863329619345397
15849732 13 17240483624268902127
16120349 18 18339077198649170148
18006028 8 18202282502655013481
18335252 98 8934997088553322669
19489759 90 16487260967705514507
21150785 3 13190342365753043529
21267235 1 18335704931354876804
21315763 28 18412262852756242585
22224240 67 13542462063944079580
23035841 295 18408040714961964761
232437 2 18410856547905121438
23402539 116 18273493499295146421
23522609 53 18197246769607729329
23536379 177 18413952793717424513
23559900 14 18267017435378250121
246663 6 17312827078618989225
28498 318 18335419049905036559
3004659 81 18259701211823487000
33532 11 18408884010485029090
335352 9 18408886260667766015
397830 11 15194703766751323319
4073 2 17969225697236438922
4325135 7 18411136935131402342
559249 180 18272368703021065951
59755656 215 17821726117759668915
59755656 520 17603300488530417723
6138700 20 18408885136103648515
6438161 24 17968087604629502034
8209 1 18410575088958059205

> <PUBCHEM_SHAPE_MULTIPOLES>
428.79
25.31
1.56
0.65
5.54
0.16
0.01
5.59
-0.35
0.58
0.04
-0.37
0.02
-0.73

> <PUBCHEM_SHAPE_SELFOVERLAP>
908.577

> <PUBCHEM_SHAPE_VOLUME>
242.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$