58241649
  -OEChem-04192415223D

 24 24  0     1  0  0  0  0  0999 V2000
    1.0893    1.8515   -0.2356 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7373    1.9877    0.0909 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2350   -0.5524    1.1345 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1877    0.2990    0.1246 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1578   -1.7537   -0.0290 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3147    0.7239    0.1753 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0028   -0.5780   -0.2810 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0696    0.8583   -0.4667 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9082   -0.4016   -0.2478 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1428   -1.6443   -0.6983 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3405   -0.7904    0.4331 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2369    0.7714    1.2681 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2176   -0.5053   -1.3564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9602    1.0507   -1.5415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8566   -0.3144   -0.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7187   -2.5461   -0.4617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9975   -1.6312   -1.7850 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0037   -1.8439    0.9758 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8248   -1.7124    0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2130   -0.8399    1.5203 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1970    1.8082   -1.2011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6124    2.0467   -0.3291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7850   -1.3497    1.2209 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0310    0.1465    0.5842 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 21  1  0  0  0  0
  2  8  1  0  0  0  0
  2 22  1  0  0  0  0
  3  9  1  0  0  0  0
  3 23  1  0  0  0  0
  4 11  1  0  0  0  0
  4 24  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
58241649

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
5
4
3
7
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.68
10 0.27
11 0.28
18 0.36
2 -0.68
21 0.4
22 0.4
23 0.4
24 0.4
3 -0.68
4 -0.68
5 -0.9
6 0.28
7 0.27
8 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
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 cation
1 5 donor
6 5 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0378B27100000001

> <PUBCHEM_MMFF94_ENERGY>
17.8333

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.857

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 10053149629843593379
13024252 1 11169908360005380087
16945 1 18411701014719283686
18185500 45 17836080452576784127
20871998 184 18201438120479382359
21040471 1 18196929963875496534
23552423 10 18046057435217964044
2748010 2 18196093231195050486
29004967 10 18260552220785418506
369184 2 18342166761307360890
5084963 1 18059567035588123291
66348 1 17907860595985297966

> <PUBCHEM_SHAPE_MULTIPOLES>
197.92
3.33
1.92
0.78
1.86
0.35
0.08
0.03
0.5
-0.46
-0.19
-0.27
-0.12
-0.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
390.74

> <PUBCHEM_SHAPE_VOLUME>
116.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$