9605083
  -OEChem-04192407173D

 40 42  0     0  0  0  0  0  0999 V2000
   -0.8827   -1.7842   -0.5496 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2778   -3.6350    0.6590 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5123   -3.4846    0.1953 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8186    0.2116    1.1569 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7489   -0.2372    1.9749 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4660    0.8230   -0.8017 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3739   -0.2017   -1.0375 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7582    1.3321   -0.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9636    0.7585    0.3662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6333    0.4432   -0.3954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1177   -0.6957    0.4776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1297   -1.5511    0.1849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8164   -1.0462   -0.2717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6246    2.7214   -0.1607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0370    1.5999    0.6882 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7586   -0.0452   -0.8695 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5173    0.2666   -0.5332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7019    3.5451    0.1631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9057    2.9861    0.5867 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6240   -1.1148   -1.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2828    1.1815   -0.4504 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -0.9593   -0.9513 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6588    1.3372   -0.2828 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9886    0.4328   -0.3541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4135   -2.9812    0.3385 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4690    0.0972    1.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0857   -1.0530    0.8194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6939    3.1757   -0.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9868    1.1874    1.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6024    4.6239    0.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7437    3.6296    0.8386 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0911   -0.9580   -1.6526 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6581   -1.8017   -1.1475 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0496    2.2967    0.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2340   -2.0762   -1.4442 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6442    2.0368   -0.2452 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2770    1.4678   -0.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5233   -0.2108   -1.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4258   -4.5984    0.7710 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1291   -0.0052    2.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 25  1  0  0  0  0
  2 39  1  0  0  0  0
  3 25  2  0  0  0  0
  4 26  1  0  0  0  0
  4 40  1  0  0  0  0
  5 26  2  0  0  0  0
  6  7  1  0  0  0  0
  6 10  2  0  0  0  0
  7 16  1  0  0  0  0
  7 32  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  2  0  0  0  0
  9 11  1  0  0  0  0
  9 15  2  0  0  0  0
 10 13  1  0  0  0  0
 11 12  2  0  0  0  0
 11 27  1  0  0  0  0
 12 13  1  0  0  0  0
 12 25  1  0  0  0  0
 14 18  1  0  0  0  0
 14 28  1  0  0  0  0
 15 19  1  0  0  0  0
 15 29  1  0  0  0  0
 16 20  2  0  0  0  0
 16 21  1  0  0  0  0
 17 22  2  0  0  0  0
 17 23  1  0  0  0  0
 17 24  1  0  0  0  0
 18 19  2  0  0  0  0
 18 30  1  0  0  0  0
 19 31  1  0  0  0  0
 20 22  1  0  0  0  0
 20 35  1  0  0  0  0
 21 23  2  0  0  0  0
 21 36  1  0  0  0  0
 22 33  1  0  0  0  0
 23 34  1  0  0  0  0
 24 26  1  0  0  0  0
 24 37  1  0  0  0  0
 24 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9605083

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
38
1 -0.57
10 0.36
11 -0.18
12 0.03
13 0.56
14 -0.15
15 -0.15
16 0.1
17 -0.14
18 -0.15
19 -0.15
2 -0.65
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 0.2
25 0.71
26 0.66
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
32 0.4
33 0.15
34 0.15
35 0.15
36 0.15
39 0.5
4 -0.65
40 0.5
5 -0.57
6 -0.49
7 -0.46
8 0.09
9 0.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 donor
3 2 3 25 anion
3 4 5 26 anion
6 16 17 20 21 22 23 rings
6 8 9 10 11 12 13 rings
6 8 9 14 15 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
00928FDB00000002

> <PUBCHEM_MMFF94_ENERGY>
100.3443

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.052

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18408610257875418920
10319926 262 18413105070152072032
10411042 1 18051138292047787127
10912923 1 17894917360479283508
11135609 201 17915470385578146289
11315181 36 18187644747435713580
11405975 8 18408044030750966448
12107183 9 18118400631944516418
12403259 118 18341893026267958412
12523318 42 18412543240594674186
12616971 3 17240771687619820036
12633257 1 18260829289437257820
12788726 201 17973466552392541463
12838862 33 18337389345769737289
13004483 165 18124318461434286463
13540713 4 18058748913217496214
13540713 5 17969801841224093676
13583140 156 17775002409786498822
138480 1 16751288589006400527
14178342 30 18335425676902768758
14466204 15 18411981347672615008
14844126 61 18335988670402137539
15021287 119 16877947126883132884
15042514 8 18264786492442322395
15250474 111 18260265282921887874
15326921 28 17973144150441138244
15348495 7 18342452665012662544
16087824 20 18411706475210313219
16994733 274 16342860907455565537
17780758 139 18333728043876270312
1813 80 16733277763513843412
20554085 129 18126830622107478769
21033648 29 17631999910967937840
21065198 57 18411709772210218076
21585481 151 18263635192463661906
21859007 373 17535178956482016764
220451 1 17894352168732210012
22122407 14 16272214084760492033
23522609 53 17750258983742832996
23559900 14 18127708049407843502
25147074 1 17895488028315031700
255183 313 18198931187841504723
312425 54 18334850590242174690
3663271 9 18261386776777490424
4073 2 18411143524381530070
4214541 1 18411144627412704213
5104073 3 18342179925756877730
5364581 5 18198616821330651080
58260988 114 16226628380492071649
5924683 9 18410577327063561319
5969126 39 18129936905880922711
9709674 26 18271258135582981023
9981440 41 18119822313749384665
9995097 60 18202005396018368932

> <PUBCHEM_SHAPE_MULTIPOLES>
495.76
15.82
3.63
1.08
26.65
1.41
-0.25
-3.87
-6.43
-8.55
-0.53
1.6
0.07
0.25

> <PUBCHEM_SHAPE_SELFOVERLAP>
1092.583

> <PUBCHEM_SHAPE_VOLUME>
264.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$