2310
  -OEChem-05062413203D

 24 24  0     0  0  0  0  0  0999 V2000
    2.4239    1.8527    0.0263 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2476   -2.5977    0.0538 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8047   -0.3644    0.0346 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9084    0.3527    0.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1318    1.3638   -0.4651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5052   -1.0460   -0.4501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2824    0.7122   -0.5596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0246    0.3930    1.5707 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5499    0.9945   -0.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9114   -1.4213   -0.0814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3487   -0.2396   -0.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0789    2.3592   -0.0552 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992    1.4440   -1.5591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5805   -1.1183   -1.5423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1477   -1.8208   -0.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2468    0.6798   -1.6558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5608    1.7377   -0.2861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4970    1.3222    1.9093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5973   -0.4503    1.9700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0419    0.3444    2.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1666   -1.2792   -0.3500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5130   -0.1833    1.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3043    0.0354   -0.5309 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7625   -0.6161    0.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 10  2  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 24  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 10  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 11  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2310

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
5
6
1
3
4
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.57
10 0.57
2 -0.57
24 0.37
3 -0.49
5 0.06
6 0.06
9 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 11 hydrophobe
1 2 acceptor
1 3 donor
6 3 4 5 6 9 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>
2

> <PUBCHEM_CONFORMER_ID>
0000090600000005

> <PUBCHEM_MMFF94_ENERGY>
26.0906

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18410008866323974140
12138202 97 17313669359980898579
12897270 3 18409164411603494589
137420 1 12940229721242403437
14128692 85 18201148837462942103
14817 1 15952111907540638810
15219459 28 17677625317998269819
16945 1 18411130303817792351
19021347 11 18410569625970798343
20645477 70 18339353086015516207
20653091 64 18198910218624235450
21040471 1 18193838373628407420
21922407 69 17774174395994879339
23211744 41 17604133909284513717
23552333 60 18202563947513770275
23552423 10 18339923714779274407
241688 4 17690559680608149058
2748010 2 18265060308711622590
29004967 10 18334859372785279425
5084963 1 18202566155042629216
528862 383 18409157814243642347
528886 8 18265604558351121677

> <PUBCHEM_SHAPE_MULTIPOLES>
209.66
3.47
1.98
0.91
1.93
0.84
0.34
-0.53
-0.21
-1.51
-0.12
0.33
-0.12
-0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
421.559

> <PUBCHEM_SHAPE_VOLUME>
123.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$