642376
  -OEChem-10261506383D

 26 27  0     0  0  0  0  0  0999 V2000
   -0.5223   -1.3356    0.1819 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1760   -2.8849   -0.0860 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8131    0.5700    0.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0134    0.1643    0.5445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5273    0.0651    0.2389 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6150   -0.5415   -0.0455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9662    0.6803   -0.5342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6485    0.7728    0.4035 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3622    1.8403    0.0824 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7826   -1.7376    0.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9863   -0.4569   -0.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3575    0.0864   -0.3775 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7466    1.9595   -0.0799 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5533    0.8178   -0.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9747   -0.9304    0.5041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4043    0.4283    1.5348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5783    0.4280   -1.5287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0369    1.7737   -0.4843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5990    1.8582    0.4521 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7487    2.7279    0.1930 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6042   -1.3406   -0.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3297   -1.0049   -0.4594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0227    0.4685   -1.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7885    0.3478    0.5942 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2043    2.9449   -0.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6266    0.9309   -0.3491 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 10  1  0  0  0  0
  2 10  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  8  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 13  1  0  0  0  0
  9 20  1  0  0  0  0
 11 14  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 14  2  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
642376

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
3
4
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.23
10 0.63
11 -0.15
13 -0.15
14 -0.15
19 0.15
2 -0.57
20 0.15
21 0.15
25 0.15
26 0.15
3 0.03
4 0.14
5 0.05
6 0.09
8 -0.29
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 12 hydrophobe
1 2 acceptor
5 1 3 5 6 10 rings
6 3 6 9 11 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
0009CD4800000001

> <PUBCHEM_MMFF94_ENERGY>
28.7746

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.385

> <PUBCHEM_SHAPE_FINGERPRINT>
10693767 8 18058731286766905990
10967382 1 18411141329104375152
10980938 120 18410575046061244265
11471102 20 18410575076094431773
12730499 353 18334300864355686491
13380535 76 18408605880844503155
13836976 161 18410293631446048319
13862211 1 18267023860918453886
14251717 144 18411981343013384365
14415576 193 18334296465787215301
14576447 43 18201706389148842287
14897335 6 18340767138713072432
14911166 2 18412273834992789588
15442244 35 17836369250668153721
16945 1 18339092496899938434
18186145 218 18270975616612608201
193761 8 17690005527227810592
200 152 18202561770350667889
20279233 1 17967821535420582145
20606313 2 18409730655480528500
20645477 70 18339922619837199959
21499 59 18338515343384330125
21524375 3 18408603694790285554
21639500 275 18411127039743140589
221490 88 18409456877470581043
22289505 5 18263351500518571389
231179 274 17894623755992832093
23402539 116 18272081755649215756
23402655 69 18341890767199634501
23557571 272 17313103030426188453
25 1 18408602565134791413
257057 1 17542782006452569402
2748010 2 18194417790528457650
3060560 45 18411699889453501308
3071541 37 18335144171992973646
33824 294 18409166601883847611
366044 4 18410012173712523016
4072396 5 18262220154328927096
42 15 9871752408047145413
4990 188 17917720101414229349
528886 8 18411418444884556768
58051976 378 18413386532133182487
581208 293 18412542098212267081
7364860 26 18341051804929858598
81228 2 17473817806669223362
81539 233 18259985972128341143
8272917 22 18270123401281461119

> <PUBCHEM_SHAPE_MULTIPOLES>
276.37
7.49
2.09
0.68
10.61
1.05
0
-2.25
-1.35
-1.78
-0.03
0.21
-0.05
0.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
591.479

> <PUBCHEM_SHAPE_VOLUME>
155.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
