71068
  -OEChem-04262407433D

 38 41  0     0  0  0  0  0  0999 V2000
    3.8218    3.0327   -0.4858 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8218   -3.0327   -0.4858 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9211    2.6091    1.7452 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9211   -2.6092    1.7451 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2924   -1.1834   -0.3129 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2924    1.1834   -0.3130 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7219    0.0012    0.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7218   -0.0012    0.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4481   -0.1428   -0.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4481    0.1428   -0.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6367   -1.2574   -0.3333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6367    1.2574   -0.3333 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8163    1.0654    0.2891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8163   -1.0654    0.2891 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4313    1.1447    0.3109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4313   -1.1447    0.3109 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8485   -0.2559   -0.0657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8485    0.2559   -0.0657 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2650   -2.4575   -0.6550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2650    2.4575   -0.6550 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4501   -1.4682   -0.3908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4501    1.4682   -0.3908 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6571   -2.5702   -0.6858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6571    2.5702   -0.6858 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5591    2.2792    0.6145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5591   -2.2792    0.6144 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9409    2.0779    0.5715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9410   -2.0780    0.5715 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4944    0.5888    0.1607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4945   -0.5887    0.1606 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6659   -3.3354   -0.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6659    3.3354   -0.8899 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5323   -1.5521   -0.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5324    1.5522   -0.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1182   -3.5201   -0.9404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1182    3.5200   -0.9403 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3223    3.8459   -0.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3222   -3.8460   -0.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  1 37  1  0  0  0  0
  2 26  1  0  0  0  0
  2 38  1  0  0  0  0
  3 25  2  0  0  0  0
  4 26  2  0  0  0  0
  5  7  2  0  0  0  0
  5 11  1  0  0  0  0
  6  8  2  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 17  2  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 10 18  2  0  0  0  0
 11 19  2  0  0  0  0
 12 20  2  0  0  0  0
 13 15  2  0  0  0  0
 13 25  1  0  0  0  0
 14 16  2  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 21  1  0  0  0  0
 17 29  1  0  0  0  0
 18 22  1  0  0  0  0
 18 30  1  0  0  0  0
 19 23  1  0  0  0  0
 19 31  1  0  0  0  0
 20 24  1  0  0  0  0
 20 32  1  0  0  0  0
 21 23  2  0  0  0  0
 21 33  1  0  0  0  0
 22 24  2  0  0  0  0
 22 34  1  0  0  0  0
 23 35  1  0  0  0  0
 24 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71068

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
4
1
3
6
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
36
1 -0.65
11 0.31
12 0.31
13 0.09
14 0.09
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.65
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 0.63
26 0.63
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.5
38 0.5
4 -0.57
5 -0.62
6 -0.62
7 0.31
8 0.31

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
3 1 3 25 anion
3 2 4 26 anion
6 10 12 18 20 22 24 rings
6 5 7 9 11 13 15 rings
6 6 8 10 12 14 16 rings
6 9 11 17 19 21 23 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0001159C00000002

> <PUBCHEM_MMFF94_ENERGY>
97.1746

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.078

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18334842936204005208
11045977 3 18410856520985084191
11370993 144 18342750593792618017
11405975 8 18410856546754894537
11578080 2 17345169281663892611
11595378 159 16081360800592525804
12403259 415 18341615966322449032
13402501 40 18338516309509145007
13540713 4 18410856576819658899
13544592 145 18336828576419551061
13583140 156 18201435908533957196
13944108 23 16821073500620557773
14341114 176 18411423873470134596
14866123 147 16758325463049906386
15042514 8 18260558848858953099
15082195 135 18115591585477280524
15196674 1 18410856602589462540
15361156 5 18261966226982497399
15961568 22 17750233780500472980
17349148 13 15769769130870548228
17492 89 18337392746070461326
17844677 252 18411426128169514543
17913733 40 17845085354588394864
200 152 17560794377863613821
20645477 56 18261674779671947925
20645477 70 17846499218819398428
20681677 76 18412823611722240616
21033648 144 18411408497297720660
21065198 57 18410855442948292679
21065199 12 18410856606884430042
21065201 7 18186516609497332530
21133410 127 17968652851558322404
21133410 171 17472641166094092795
21133410 52 16396905640033943030
21279426 13 17978228257715126830
21859007 373 17607503766258142333
221357 26 18268987592278989869
221490 88 18411143554129718434
22393880 68 18334573525363537274
23559900 14 18340763763143052016
3004659 81 17971760978494428126
335352 9 18338797793075790333
3380486 145 18268722782666236491
350125 39 18411423933968753516
3545911 37 18410575063336214901
4015057 19 18272636953529734333
4073 2 18260552238192238610
4214541 1 18409731725132762797
44062 13 18409732828897802951
495365 180 17988909081656558800
5104073 3 18410856585409594272
57124632 79 17915726782119288200
633830 44 18187076282501573930
7399639 24 18053375793091865856
9709674 26 18410572894530490383
9995097 60 18413386540549082672

> <PUBCHEM_SHAPE_MULTIPOLES>
501.63
12.95
3.57
0.94
0
0
0.27
0
-1.09
0
0.26
0
0
2.66

> <PUBCHEM_SHAPE_SELFOVERLAP>
1142.324

> <PUBCHEM_SHAPE_VOLUME>
260.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$