11572085
  -OEChem-10271504413D

 40 41  0     1  0  0  0  0  0999 V2000
    4.2073    0.9010   -0.7637 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4087   -0.4461    0.3190 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7349    1.0243   -0.0967 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4599   -1.3714   -0.3959 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0287   -0.7779   -0.1784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3103    2.0327    0.3975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0967    0.2302    0.2862 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1441    1.4509    0.3172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7088    1.6641   -0.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9096   -0.9831   -0.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4599   -0.6435    1.8547 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1628    0.4940   -0.2551 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2731   -2.8710   -0.1345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4385   -0.1195   -0.2891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5170   -0.4485    0.7001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6603   -0.1363   -1.6119 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7055    1.0622   -1.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3358   -1.2257   -1.4793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3226   -1.7785    0.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0071   -0.8256   -1.2753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0616    3.0350    0.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3022    2.1003    1.4911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1653    0.1797    1.3802 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2656    1.4857    1.4044 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3593    2.4525   -0.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4331    2.3719    0.3320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7353    1.8072   -1.1785 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5964   -1.5340   -0.7127 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1696   -1.2374    0.9742 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4686   -0.5220    2.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1776    0.0658    2.3893 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1166   -1.6451    2.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0054   -3.4509   -0.7076 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4130   -3.1219    0.9212 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2825   -3.2152   -0.4439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2246   -1.3107    1.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6964    0.4031    1.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4652   -0.6935    0.2099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6367   -0.3912   -2.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8863    0.1008   -2.3332 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 11  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 17  1  0  0  0  0
  4 10  1  0  0  0  0
  4 13  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  9  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  7 23  1  0  0  0  0
  8 12  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11572085

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
6
3
7
4
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.57
10 0.06
12 0.45
14 -0.28
15 0.14
16 -0.3
39 0.15
40 0.15
7 0.14
8 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
6 2 3 4 8 10 12 rings
6 2 3 5 6 7 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
3

> <PUBCHEM_CONFORMER_ID>
00B0937500000001

> <PUBCHEM_MMFF94_ENERGY>
41.4452

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.238

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18266733589288973842
10756046 5 18122059806166851813
10967382 1 18411983576412358382
10980938 120 18411415098683085318
11132069 177 18338786926835073785
11471102 20 18411134736271573069
12138202 97 17894919580444833306
12553582 1 18272362084069812973
12932764 1 17417517047865823195
13140716 1 18196367245808072504
13221675 6 18412824689943648277
13380535 76 18335142007498417458
14251717 144 18413384336888098454
14576447 43 18129647725347715583
14993402 34 18130500916147498597
15375462 189 18131913741429069739
15375462 6 18338798918494495087
15852999 172 17676777525929861010
16945 1 18412261744174547976
18186145 218 18270960257856972028
200 152 18272368654947919044
20201158 50 18408324380081917419
20281475 54 17989481901429183863
20645477 70 18339070494057177671
21267235 1 18340497681034016862
21452121 199 17977927013210259010
21501502 16 18196374723462354448
21637258 2 15626224585414537724
23114952 82 17971176050475123501
231179 274 17603574236153554708
2334 1 17835796769839027698
23402539 116 18342734122213274924
23402655 69 18341891862120895901
23419403 2 16021898069263863625
23559900 14 18122334680090272458
25 1 18408322206839184006
25610 137 18409453570208119285
2748010 2 17978228588464713368
2871803 45 18411417289163742917
296302 2 15864066572579189085
3060560 45 18341039809017382718
353137 74 18334011661983853857
528886 8 18341327885569843050
57096353 35 18412546509127986204
7364860 26 18268991999194815302
81539 233 18114178644558651910
83771 10 18272089379379540345

> <PUBCHEM_SHAPE_MULTIPOLES>
323.4
6.62
2.1
1.1
3.33
0.54
0.16
0.01
-1.43
-1.18
0
0.47
0.14
-0.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
660.204

> <PUBCHEM_SHAPE_VOLUME>
186.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$