62348
  -OEChem-05072422073D

 21 21  0     0  0  0  0  0  0999 V2000
    2.0613   -1.2044   -0.0645 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5050    1.5340   -0.2491 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2822   -0.6566   -0.8218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3454    0.0745    0.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2729   -0.8133    0.1961 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0222   -0.3270    0.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1227    1.4483    0.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2449    1.0469   -0.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7303   -0.4453    0.4721 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1724    1.9346    0.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7476   -2.5917    0.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5076   -1.8697    0.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9502    2.1499    0.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7342   -1.3908    1.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3555    0.2699    1.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316    3.0072   -0.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1100   -2.9246   -0.7870 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3250   -2.8384    1.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6904   -3.1421   -0.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4663    2.5050   -0.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1851   -0.9944   -0.6941 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 11  1  0  0  0  0
  2  8  1  0  0  0  0
  2 20  1  0  0  0  0
  3  9  1  0  0  0  0
  3 21  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  2  0  0  0  0
  7 10  2  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
62348

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
9
4
8
5
11
6
10
3
7
12
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.36
10 -0.15
11 0.28
12 0.15
13 0.15
16 0.15
2 -0.53
20 0.45
21 0.4
3 -0.68
4 -0.14
5 -0.15
6 0.08
7 -0.15
8 0.08
9 0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0000F38C00000009

> <PUBCHEM_MMFF94_ENERGY>
34.5034

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18193275423469192869
12897270 3 18337676424533699765
14128692 85 18269561546048931878
16945 1 18337960107049857993
19021347 11 18338797934862568614
193761 8 18265899042731271256
20201158 50 18334292097736649987
20645476 183 17317901492147964524
20645477 70 18410569600813353095
20871998 184 17694501442589197295
21040471 1 17617945072193316696
21501502 16 18338802199717861096
23552423 10 18335710385899844313
241688 4 18120094987557058976
2748010 2 18337390426798268317
29004967 10 18262525904371299145
6338986 31 18122043335199698131

> <PUBCHEM_SHAPE_MULTIPOLES>
208.77
3.7
2.32
0.68
1.76
0.24
-0.02
1.35
-0.43
-1.5
-0.04
0.24
0.05
-0.21

> <PUBCHEM_SHAPE_SELFOVERLAP>
431.387

> <PUBCHEM_SHAPE_VOLUME>
120.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$