11116492
  -OEChem-12282219513D

 30 30  0     1  0  0  0  0  0999 V2000
   -0.4066   -0.0934   -0.8259 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6285   -1.1965    0.7684 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6473    0.7234   -0.2877 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6524    0.2744   -0.1981 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1185    1.2924    1.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3443    1.4849    0.6875 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9046   -0.1072   -0.1190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6657    0.6150   -1.2879 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0429    0.7223    0.4841 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3444   -0.7142   -1.4544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1209   -0.9095    0.5979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4962   -2.0918    0.6190 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8169    1.5376   -1.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6102    2.2266    1.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2021    0.5946    1.8553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9752    1.5565    1.5794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4622    2.4200    0.1251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8433   -0.2455   -1.9441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6253    0.9316   -0.8652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2889    1.4170   -1.9332 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9465    0.1116    0.5966 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2875    1.5842   -0.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7989    1.0831    1.4891 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5831   -1.3920   -1.8563 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2493   -1.3197   -1.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5519    0.0601   -2.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0173   -0.7869    1.2012 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6766   -0.8777    1.6848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8956   -2.8961    1.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6124   -2.3179    0.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2 28  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 13  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 12  2  0  0  0  0
 11 27  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11116492

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.56
11 -0.29
12 -0.3
2 -0.68
27 0.15
28 0.4
29 0.15
3 0.28
30 0.15
4 0.42
7 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00A99FCC00000002

> <PUBCHEM_MMFF94_ENERGY>
32.2616

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.449

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18271241745866089496
12138202 97 18189035612301340303
12423570 1 8814175461879750033
12524768 44 18131350799754392068
12716758 59 18336550417088988523
12932764 1 17603877705868940476
13024252 1 14129068014606155269
14128692 85 17971489621568441238
15310529 11 16588318175929518273
15775835 57 17676488328406500198
15852999 172 18189312633170429862
16945 1 18334017176711253837
18186145 218 18265889173223460045
20201158 50 18341327881053407499
20653085 51 16588590777614799437
20711983 138 18199488613375180414
20711985 344 17984149162433538236
21061003 4 17986403397351061080
21524375 3 17195470489647717185
23552423 10 18260839244754289484
2748010 2 17697020806043902928
29004967 10 18059863908212351376
3248919 1 18342740706551139844
369184 2 18410290281171272385
8030462 33 18270966747779260420
81228 2 18058453101497630344

> <PUBCHEM_SHAPE_MULTIPOLES>
235.22
4.03
1.66
1.24
1.39
0.4
0.29
0.25
0.57
-0.58
-0.52
-0.07
0.05
0.61

> <PUBCHEM_SHAPE_SELFOVERLAP>
469.63

> <PUBCHEM_SHAPE_VOLUME>
142.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$