67772502
  -OEChem-09162612133D

 38 38  0     0  0  0  0  0  0999 V2000
    3.8367    0.3967   -0.0540 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0524    2.3131    0.8475 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9287   -2.1529   -0.6429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9913   -0.2020   -0.3341 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6892    0.6767   -1.9918 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1804   -0.5482    0.4146 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5179    0.0865    0.0995 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6224    1.0542    0.5543 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0644   -1.1987   -0.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2733    0.7370    0.7118 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7152   -1.5160   -0.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6028   -0.8834    0.5817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6429   -0.2987   -0.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0473   -0.7527    0.2346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3986    0.8266   -0.9989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2966   -1.8714    1.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0364    2.1542   -0.6843 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2388    0.9003   -1.3259 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0721    3.2421    1.3066 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5635   -2.9633    0.3446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4594    1.4483    1.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3689   -2.5201   -0.2753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7544   -1.7132    1.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9374   -1.5923    2.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3737   -2.0538    1.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8214   -2.7928    0.8692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2846    2.9428   -0.7785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4185    2.1748    0.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8587    2.3359   -1.3805 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3130    1.1013   -1.2905 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7156    1.8343   -1.5538 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0473    0.1617   -2.1107 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3100    3.4358    0.5439 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6379    2.9315    2.2631 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5881    4.1911    1.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1630   -2.3470    1.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8184   -3.5301    0.9120 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2257   -3.6684   -0.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 18  1  0  0  0  0
  2  8  1  0  0  0  0
  2 19  1  0  0  0  0
  3  9  1  0  0  0  0
  3 20  1  0  0  0  0
  4 14  2  0  0  0  0
  5 15  2  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 13  2  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 24  1  0  0  0  0
 16 25  1  0  0  0  0
 16 26  1  0  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67772502

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.36
10 -0.15
11 -0.15
12 -0.18
13 0.03
14 0.49
15 0.49
16 0.06
17 0.06
18 0.28
19 0.28
2 -0.36
20 0.28
21 0.15
22 0.15
23 0.15
3 -0.36
4 -0.57
5 -0.57
6 0.03
7 0.08
8 0.08
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
6 6 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
040A205600000008

> <PUBCHEM_MMFF94_ENERGY>
86.5454

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.459

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18334859475938497099
10498660 4 17241035514470507565
10608611 8 18409440402023097113
11405975 8 18189053088412679771
11471102 20 18343584078908166874
11552529 35 17914622893862048579
116883 192 17697319512819282158
12236239 1 16702310082973813035
12293681 4 17981602667844503633
12403259 226 18408037399268610099
12553582 1 17917709076507454550
12616999 72 18335427885022237342
12623949 98 18199490898894621839
12730499 353 18338242685949292955
13134695 92 18200578221066763356
13140716 1 17982163728101641714
14866123 147 16394366188648364058
15219456 202 18336542737782590735
16945 1 18271514390553511224
1813 80 17345769486042313406
18186145 218 17896315809819525662
18785283 64 18194400232671081568
19049666 15 18335977593185101969
19784866 140 18130525045648398486
20600515 1 17539939829409069210
21041028 32 18200312100318574105
221357 26 18340483383567845597
221490 88 18410014329506868651
22289505 5 18411978040083631909
22802520 49 18338506461408039453
23114952 82 18188779319092608294
23402539 116 17531241820275638723
23419403 2 17544146595636395104
23526113 38 18261117361335717650
23557571 272 17822293547933588107
23559900 14 18040714749131211179
238 59 18125124295634585621
3060560 45 17703798037225503534
31174 14 18340769342305562995
3286 77 18410007711210042471
3323516 105 18411983576243410421
45790113 53 18413386523401089207
5104073 3 18337390444120387755
5281201 14 18188213104589488966
6049 1 18335414669286502673
621550 34 18194114346883893833
6438718 38 17129581220376865657
9709674 26 18408880750731205107

> <PUBCHEM_SHAPE_MULTIPOLES>
382.24
8.37
2.94
1.22
3.86
0.57
0.23
-2.64
1.04
-1.92
-0.9
0.16
0.53
1.21

> <PUBCHEM_SHAPE_SELFOVERLAP>
788.568

> <PUBCHEM_SHAPE_VOLUME>
220.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$