10866435
  -OEChem-10101915513D

 20 20  0     0  0  0  0  0  0999 V2000
    2.9607   -0.1854    0.0296 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6644   -0.6367   -0.1518 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1050    1.4187    0.1736 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2650    1.4330    0.2379 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6440   -1.9799   -0.3884 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8004   -0.3331   -0.2114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4056    0.1721   -0.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3247   -0.7847    1.1465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6823    0.7543   -0.8128 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7839    0.1416    0.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8046   -1.1931   -0.8907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3457   -1.1709    1.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3331    0.0414    1.8666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6987   -1.5787    1.5677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2747    1.1087   -1.7662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7770    1.6199   -0.1474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6905    0.3702   -1.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7644    2.2960    0.4112 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2276   -2.1582   -1.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1042   -2.4376    0.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  2  0  0  0  0
  4 10  1  0  0  0  0
  4 18  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10866435

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
3
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.57
10 0.69
18 0.37
19 0.36
2 -0.11
20 0.36
3 -0.51
4 -0.37
5 -0.73
6 0.06
7 0.45

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
2

> <PUBCHEM_CONFORMER_ID>
00A5CF0300000002

> <PUBCHEM_MMFF94_ENERGY>
25.9689

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
12138202 97 17822281367226995167
16945 1 18343585131164591732
20201158 50 18336261258774611359
21040471 1 18124590040294410116
23402655 69 18197197184668655325
23552423 10 18119820105571431774
2748010 2 18338513165598683612
29004967 10 18411426098141647371
5084963 1 17987793162974032975

> <PUBCHEM_SHAPE_MULTIPOLES>
180
3.67
1.46
0.82
0.03
0.2
-0.09
-0.05
-0.01
0.12
0.05
-0.5
0.09
0.53

> <PUBCHEM_SHAPE_SELFOVERLAP>
364.977

> <PUBCHEM_SHAPE_VOLUME>
108.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$