126590819
  -OEChem-10111920173D

 34 36  0     1  0  0  0  0  0999 V2000
    0.1900   -0.7306   -0.1348 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3123    1.4735    1.6502 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1296    2.0881   -0.0478 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5154   -2.6545   -0.0419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0955   -0.7574    0.2115 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1768    1.6766    0.2430 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5967    0.4101   -0.5144 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2805    2.0012   -0.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1260    0.7563   -0.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5441   -0.5172   -0.1119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0689    0.0980   -0.3202 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5231    0.8662   -0.0575 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3465   -1.6608   -0.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0175    0.6395   -1.1879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4735   -0.7308    0.7262 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3233   -0.2767   -0.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7349   -1.5395   -0.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3706    0.3523   -1.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8267   -1.0180    0.9051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7751   -0.4764    0.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8151    2.5266   -0.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4345    0.5568   -1.5926 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6697    2.7182    0.6531 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3425    2.4513   -1.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8832   -2.6447   -0.0983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0583    2.3018    2.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7150    1.2883   -2.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7543   -1.1570    1.4203 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4070   -0.1910   -0.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1049    0.7774   -1.6878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1293   -1.6635    1.7253 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0944    1.9660   -0.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9428   -3.4406   -0.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1940   -1.3447    0.9806 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  2  6  1  0  0  0  0
  2 26  1  0  0  0  0
  3 12  1  0  0  0  0
  3 32  1  0  0  0  0
  4 17  1  0  0  0  0
  4 33  1  0  0  0  0
  5 20  1  0  0  0  0
  5 34  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  7 11  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  2  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 25  1  0  0  0  0
 14 18  1  0  0  0  0
 14 27  1  0  0  0  0
 15 19  2  0  0  0  0
 15 28  1  0  0  0  0
 16 17  2  0  0  0  0
 16 29  1  0  0  0  0
 18 20  2  0  0  0  0
 18 30  1  0  0  0  0
 19 20  1  0  0  0  0
 19 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
126590819

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
3
7
5
4
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.36
10 0.08
11 -0.14
12 0.08
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.08
18 -0.15
19 -0.15
2 -0.68
20 0.08
25 0.15
26 0.4
27 0.15
28 0.15
29 0.15
3 -0.53
30 0.15
31 0.15
32 0.45
33 0.45
34 0.45
4 -0.53
5 -0.53
6 0.28
7 0.42
8 0.14
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
18

> <PUBCHEM_CONFORMER_ID>
078B9F6300000001

> <PUBCHEM_MMFF94_ENERGY>
57.0654

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.704

> <PUBCHEM_SHAPE_FINGERPRINT>
11471102 20 18411417340888089980
11796584 16 17749104487247206099
12107183 9 17910686362718117785
12236239 1 17346602997629214341
12596602 18 16701733951423180619
12788726 201 17489319572075182321
13134695 92 18130782386787621881
13140716 1 17910666893700352192
13533116 47 18272089409354666899
13544653 18 18410858745883651407
13760787 5 18201995534430624397
13955234 65 18341325682684189248
14251764 18 18202290208765027673
14341114 176 18408047320975197717
14386348 63 18187085078842515979
14573314 32 18040994034059229477
15196674 1 18410573955297910573
15219456 202 18260827120246255253
15375358 24 18187080684737498955
15375462 189 18060415841405996164
15961568 22 16588310552779807444
17844677 252 18408890611707221509
1813 80 18059587853416030724
18186145 218 17676485008243877621
19141452 34 18335706091787590835
193927 3 18271534078731510766
200 152 18272366443008048107
20645477 70 18410572873019016582
21033650 10 16154271577241371964
21065201 7 17167857552243004027
21267235 1 18341056237710589694
21279426 13 18262795147492082525
221357 26 18334850611505851893
221490 88 18261681466456109786
2215653 11 18261384547399319847
23175994 123 18410857651110349373
23557571 272 17458057170768414365
23559900 14 18187641380139070814
239999 70 18186801387889657450
25147074 1 18199767868349846824
26918003 58 18408321081636841434
2871803 45 18187645769458679250
3004659 81 18040435452145914322
312423 11 18201170845123169524
314194 84 18273210915584136951
3323516 105 18186800283560680091
33824 294 18408601479077849170
345986 75 17845651443683030546
34797466 226 16877953758096126103
34934 24 18129094688189076660
4214541 1 18334293124534579173
46194498 28 17604150436366155085
465052 167 18343869917614329287
4990 188 17603863407848893965
5104073 3 18339920415954598696
5281201 14 18040435481730514669
5283173 99 18115300064872906749
537710 114 18272090521693277904
542803 24 17203333333889642629
77779 3 18334857216748678701
9709674 26 18114466768160619643

> <PUBCHEM_SHAPE_MULTIPOLES>
382.24
10.76
2.03
0.93
6.48
0.09
0.1
3.85
-0.52
-2.63
0.15
0.72
-0.17
0.63

> <PUBCHEM_SHAPE_SELFOVERLAP>
842.338

> <PUBCHEM_SHAPE_VOLUME>
204.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$