66600
  -OEChem-10271501053D

 24 24  0     0  0  0  0  0  0999 V2000
   -0.6530    0.0063    0.8849 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0066   -2.3109    0.2716 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4771   -0.0138   -1.2896 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7390    0.7199   -0.4193 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7698   -0.8063   -0.4179 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3773    1.0878    0.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6152    0.0286    0.4002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4118   -1.1706    0.1063 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9976    2.5215    0.2305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6469   -0.0142   -0.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9974   -0.0270    0.6044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1429   -0.0213   -0.3928 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8919    1.1095   -1.4316 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5268    1.1240    0.2255 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5462   -1.1908    0.2494 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9025   -1.2052   -1.4274 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0361    3.0153   -0.7456 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6868    3.0364    0.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0149    2.6433    0.6284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0612   -0.9256    1.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0698    0.8590    1.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1008   -0.9001   -1.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1061    0.8695   -1.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1040   -0.0291    0.1305 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  2  8  2  0  0  0  0
  3 10  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  8  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
66600

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
14
18
13
10
15
9
3
17
5
16
12
6
7
11
8
4
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.23
10 0.66
11 0.06
2 -0.57
3 -0.57
4 0.14
5 0.06
6 -0.28
7 0.09
8 0.49
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
10

> <PUBCHEM_CONFORMER_ID>
0001042800000001

> <PUBCHEM_MMFF94_ENERGY>
14.387

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18410576184470105928
11031198 65 18333740129819315397
11471102 20 18409446985901928789
12932764 1 17749379378429006339
13380536 305 18339083799517466768
14251717 144 18410854373770675743
14993402 34 18060144236216522868
15477762 27 18342176674070755151
15775835 57 18337956795619270238
16945 1 18410571794739255256
20201158 50 18260269620500987011
20606313 2 18409166627527115700
20645477 70 18340203003971520703
20708731 107 18336271222766474332
23402655 69 18411416194448417685
25 1 18335143102345533336
2748010 2 18049172360201973688
3060560 45 18411415133095617111
528886 8 18411418444705111264
77492 1 17703801305373634713

> <PUBCHEM_SHAPE_MULTIPOLES>
229.35
5.25
1.84
0.85
5.37
0.38
0.09
-0.21
0.83
-1.5
-0.21
0.25
0
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
464.595

> <PUBCHEM_SHAPE_VOLUME>
136

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
