10393
  -OEChem-04192409233D

 20 20  0     0  0  0  0  0  0999 V2000
   -2.8554   -1.0795    0.8205 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4023   -0.3417    0.4226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0414    0.5562   -0.7567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6028    0.3189   -0.4447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9646    0.2848    0.4351 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1844    1.3583    0.0508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0440   -0.9428   -0.6491 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5304    1.1361    0.3418 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3020   -1.1649   -0.3579 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0891   -0.1255    0.1375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3357   -0.0862   -1.5969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1845    1.5883   -1.1001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0044    0.4858    0.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6977    0.9113    1.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2397    2.3452    0.2161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6451   -1.7617   -1.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1327    1.9541    0.7278 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7316   -2.1498   -0.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4568   -1.2120    1.5730 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7929    0.4849    0.7549 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 19  1  0  0  0  0
  2 10  1  0  0  0  0
  2 20  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  7  9  2  0  0  0  0
  7 16  1  0  0  0  0
  8 10  2  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
  9 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10393

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
4
3
2
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.68
10 0.08
15 0.15
16 0.15
17 0.15
18 0.15
19 0.4
2 -0.53
20 0.45
3 0.14
4 -0.14
5 0.28
6 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
1 2 donor
6 4 6 7 8 9 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>
0000289900000001

> <PUBCHEM_MMFF94_ENERGY>
20.2679

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18201717340650613588
10857977 72 18335134302089419185
11769659 78 16805591534981340490
12032990 46 18341336595974691350
12932764 1 15791723096864853397
14128692 85 13768220418741297257
14390081 3 11312058734019403587
15775835 57 16128378142878897811
16945 1 18201994421981366516
20201158 50 18335983090917489387
21040471 1 18200020893156882812
23235685 24 18201994426334316932
23402655 69 17983836914596803965
29004967 10 18411700950220817129
5084963 1 18187081780017605773

> <PUBCHEM_SHAPE_MULTIPOLES>
194.06
4.4
1.32
0.83
0.66
0.05
0.02
-0.51
-1.17
-0.15
-0.01
0.32
-0.06
0.32

> <PUBCHEM_SHAPE_SELFOVERLAP>
396.942

> <PUBCHEM_SHAPE_VOLUME>
112.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$