11107286
  -OEChem-04192405293D

 43 44  0     1  0  0  0  0  0999 V2000
    1.4127   -2.6047   -1.4473 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1068   -0.4111    0.2593 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3875    0.0107    0.5569 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1548    0.7536    0.0799 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8275    1.0998   -0.4866 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5860    1.7420   -0.9638 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8131    2.2443   -0.6221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6812   -1.4942    1.1969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4968    0.1498   -0.3931 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2959   -1.2380    0.3553 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6201    0.4780    2.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4888    1.5186    1.3824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9625   -2.0978    0.6172 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2164    1.7072   -0.2360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8265   -1.1285   -0.1278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4709    1.0276   -1.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2011   -1.7574   -1.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0824   -0.8725   -0.7377 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8654    0.6456   -1.4842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2430    2.6149   -1.0682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5530    1.2618   -1.9515 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1359    2.9225   -1.4228 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7908    2.8503    0.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8909   -1.0788    2.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0211   -2.3156    1.3598 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3509   -1.0142    0.5490 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0463   -2.0495    1.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1494   -0.1917    2.7336 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6894    0.4926    2.2513 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2586    1.4896    2.1915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8977    0.8632    2.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6335    2.0388    1.8086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2426    2.2949    1.2018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5418   -2.5576    1.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6935   -2.9048   -0.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2511    2.2696    0.7024 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9970    0.9426   -0.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4792    2.4024   -1.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7811   -1.5191   -0.4723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4280    0.5241   -1.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0694    1.3065   -2.1164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6876    1.9393   -0.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9048   -1.2975   -1.7582 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2 18  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 13  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 15  2  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 15  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11107286

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.57
10 0.06
13 0.14
15 -0.29
16 0.14
17 0.45
39 0.15
4 0.14
43 0.06
9 -0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
6 2 3 4 5 6 7 rings
6 2 4 8 9 13 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
2

> <PUBCHEM_CONFORMER_ID>
00A97BD600000001

> <PUBCHEM_MMFF94_ENERGY>
57.5993

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.239

> <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 18335134323485205876
10967382 1 18187636981987246597
12423570 1 11030360435936452680
12524768 44 18335709329364263235
13140716 1 18261395511764900985
14251745 187 18339923697620822470
144361 1 18263364857301956520
15001771 113 18340779151826361121
15775835 57 17313375734277846345
15852999 172 18268407140312270611
15881359 60 17977062973016305918
16945 1 18122352280602117514
17492 54 16821373164519132735
17990270 104 18335137647721269191
18186145 218 18263915545751579637
18981168 100 15431191077964204342
19591789 44 16826723882179423765
20082192 1 18334011683432271313
20511035 2 18048011245773933832
20645476 183 16226622770832473363
21501502 16 18342186531073310618
22721475 48 18199192797508027734
22802520 49 18338250266381888802
2334 1 18261394489636569651
23419403 2 17335573620239215458
23493267 7 18041835237494818538
23559900 14 18263073341609930466
2748010 2 18333736822879204555
5084963 1 18268419140450928081
63268167 104 18333450949771872689
7364860 26 18341614836624737188
81228 2 17907019478306727520

> <PUBCHEM_SHAPE_MULTIPOLES>
343.98
4.5
2.64
1.44
1.02
0.54
0.35
-0.33
-0.9
-0.51
-0.66
-0.26
0.13
0.64

> <PUBCHEM_SHAPE_SELFOVERLAP>
702.383

> <PUBCHEM_SHAPE_VOLUME>
197.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$