892
  -OEChem-10231902583D

 24 24  0     0  0  0  0  0  0999 V2000
   -2.3946   -1.3476    0.3643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0544   -2.5683   -0.7344 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3803    1.5431    0.1230 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3786   -1.3726    0.3696 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0209    1.8874   -1.2253 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4316    1.4546    0.1107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2894   -0.6036   -0.1590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0186   -1.4160    0.1136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2490    0.7696    0.5194 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2723   -0.6358   -0.1617 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0175    1.5514    0.1653 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2654    0.7377    0.5146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4703   -0.4973   -1.2355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0269   -1.7933    1.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3142    0.6469    1.6077 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4533   -0.5365   -1.2389 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0337    2.5085    0.6997 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3347    0.6075    1.6020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3969   -2.2140   -0.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6840   -3.1461   -0.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1752    1.0241    0.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4522   -2.1991   -0.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8052    2.3664   -1.4094 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4137    2.3178    0.5580 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 19  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 10  1  0  0  0  0
  4 22  1  0  0  0  0
  5 11  1  0  0  0  0
  5 23  1  0  0  0  0
  6 12  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
892

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.68
10 0.28
11 0.28
12 0.28
19 0.4
2 -0.68
20 0.4
21 0.4
22 0.4
23 0.4
24 0.4
3 -0.68
4 -0.68
5 -0.68
6 -0.68
7 0.28
8 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
6 7 8 9 10 11 12 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>
1

> <PUBCHEM_CONFORMER_ID>
0000037C00000001

> <PUBCHEM_MMFF94_ENERGY>
30.9528

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.012

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 12103847851711818155
12524768 44 18192721042165294617
16945 1 18125711542054411040
18185500 45 17763742491510720459
193761 8 18411419509598537738
20588541 1 18050855411761526771
21040471 1 18341330088777361080
2334 1 18411701014634712184
23552423 10 18333454256943760586
241688 4 18335138657033341745
2748010 2 18411419505298250124
5084963 1 17894631452352751839
66348 1 18410855460133579491

> <PUBCHEM_SHAPE_MULTIPOLES>
211.74
2.79
2.45
0.79
0.04
0.54
0.12
-0.15
-0.44
-0.05
0.43
0
-0.13
-0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
425.735

> <PUBCHEM_SHAPE_VOLUME>
122.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$