11077
  -OEChem-04242423513D

 24 26  0     0  0  0  0  0  0999 V2000
    0.0428   -1.4187   -0.0014 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0708    2.7192   -0.0006 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.7826   -1.3649    0.0013 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6653   -1.4173    0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0635    1.4431   -0.0006 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.1923    0.7196   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1811    0.7439   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1896   -0.6734   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1628   -0.7414   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4048    1.4179    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5086    1.4112    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3967   -1.3751   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3068   -1.4330    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6060   -0.6808    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6097    0.7135    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6408    0.7052    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6249   -0.7689    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4358    2.5038    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5527    2.4945    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3888   -2.4624   -0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3037   -2.5183   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5498    1.2587    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6060    1.1992    0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5929   -2.3189    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2  5  1  0  0  0  0
  3 14  1  0  0  0  0
  3 24  1  0  0  0  0
  4 17  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  2  0  0  0  0
 10 15  2  0  0  0  0
 10 18  1  0  0  0  0
 11 16  2  0  0  0  0
 11 19  1  0  0  0  0
 12 14  2  0  0  0  0
 12 20  1  0  0  0  0
 13 17  1  0  0  0  0
 13 21  1  0  0  0  0
 14 15  1  0  0  0  0
 15 22  1  0  0  0  0
 16 17  1  0  0  0  0
 16 23  1  0  0  0  0
M  CHG  2   2  -1   5   1
M  END
> <PUBCHEM_COMPOUND_CID>
11077

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.16
10 -0.15
11 -0.14
12 -0.15
13 -0.14
14 0.08
15 -0.15
16 -0.14
17 0.54
18 0.15
19 0.15
2 -0.63
20 0.15
21 0.15
22 0.15
23 0.15
24 0.45
3 -0.53
4 -0.57
5 0.66
6 -0.03
7 -0.02
8 0.08
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 anion
1 3 donor
1 4 acceptor
6 1 5 6 7 8 9 rings
6 6 8 10 12 14 15 rings
6 7 9 11 13 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
3

> <PUBCHEM_CONFORMER_ID>
00002B4500000001

> <PUBCHEM_MMFF94_ENERGY>
49.0069

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.583

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18411411791764119115
10608611 8 18410852165899178537
10618630 7 18409730659970447308
10967382 1 18338516464143817478
11132069 177 18411975853934514344
11471102 20 18409726300504795374
11543360 7 15647344077358616495
11806522 49 18337389460831397439
12032990 46 18410857663451665895
13140716 1 18411703157834105112
13221675 6 18410572885645241026
13288520 33 18340208497065640206
13296908 3 18410573989451693189
13690532 89 18410574006953439171
13862211 1 18410851066382542342
14115302 16 17676495002859856119
14144814 61 18411138043396358507
15196674 1 18410856563934854309
15375462 189 18186802430991626363
15442244 35 18411420600562584784
15536298 74 18342457062668581768
16945 1 18194683653019524388
17802600 8 18410851066381918731
17804303 29 18341615905834087084
18186145 218 17748820821652174270
18522853 276 18413388756641353129
19422 9 18410579487025844717
200 152 18131343133844267903
20510252 161 18272370853971337441
20645477 70 18412262848007880750
21029758 11 18341325669646455489
21267235 1 18410582785545163619
21501502 16 18410860957707640040
21501925 9 18410567405541128658
221490 88 18191031294398630466
2334 1 18410575123323072324
23402539 116 18343012272748200479
23463225 33 18409730664165194292
23559900 14 18412821370419537024
2748010 2 18411134744682205092
2871803 45 18261104188676333799
335352 9 18266740173310470933
4214541 1 18410856529733429953
465052 167 18269562805049901967
474 4 17096377318280548516
5104073 3 18411700984580556472
537710 114 18337960085543392556
69090 78 18271803549116321447
7364860 26 18197216064532550112
8809292 202 18261116282961478162
9709674 26 18411425002920355182

> <PUBCHEM_SHAPE_MULTIPOLES>
321.39
7.83
2.07
0.59
0.23
0.68
0
-2.79
0
-0.1
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
720.188

> <PUBCHEM_SHAPE_VOLUME>
167.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$