7146
  -OEChem-10261508493D

 20 20  0     1  0  0  0  0  0999 V2000
    1.9514    1.4088   -1.1091 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5019   -0.2322    0.6353 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0477   -0.1266    0.3202 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0384   -1.6717    0.5525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7425    0.8139    0.9808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5219   -0.9686   -0.6348 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3813    0.6639   -0.2337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1025    0.9124    0.6866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8818   -0.8702   -0.9292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6720    0.0704   -0.2685 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6604    0.1032    1.6693 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4078   -2.3703    1.1131 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0472   -1.7195    0.9797 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1261   -2.0248   -0.4809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3116    1.4780    1.7255 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0634   -1.6996   -1.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4616    0.6280   -0.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7178    1.6452    1.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3249   -1.5225   -1.6760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7306    0.1480   -0.4987 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2 11  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4 12  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
  6  9  2  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 10  2  0  0  0  0
  8 18  1  0  0  0  0
  9 10  1  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7146

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
5
4
3
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.57
10 -0.15
15 0.15
16 0.15
17 0.06
18 0.15
19 0.15
2 0.2
20 0.15
3 -0.14
5 -0.15
6 -0.15
7 0.45
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 4 hydrophobe
6 3 5 6 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
00001BEA00000001

> <PUBCHEM_MMFF94_ENERGY>
22.8803

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
12326174 3 17530953658229754642
12897270 3 17774726466754117020
12932741 1 16588027887621952571
15310529 11 18334012796160954209
15775835 57 18341619212990832928
16945 1 18200586007794757883
18185500 45 18342448261942936722
20645464 45 15791729723904367400
20645476 183 18412546530776915455
20653085 51 17823406111771759053
207724 885 18193838132983820186
21040471 1 17559959818441679939
23552423 10 18340483374540255807
2748010 2 16472070904765738447
29004967 10 17458623380591086562
3248919 1 18260256460768580411
369184 2 15574986312525288361
5084963 1 18339353055180247755
8030462 33 18271800246122674055

> <PUBCHEM_SHAPE_MULTIPOLES>
199.93
3.77
1.42
1.06
0.06
0.18
-0.1
-0.17
-0.3
-0.35
-0.05
-0.19
-0.13
-0.92

> <PUBCHEM_SHAPE_SELFOVERLAP>
409.319

> <PUBCHEM_SHAPE_VOLUME>
115.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
