3015373
  -OEChem-10101915453D

 13 12  0     1  0  0  0  0  0999 V2000
    2.5511   -0.1295   -0.6185 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5815   -0.4260    0.6074 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7308   -0.7208   -0.1107 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3208    0.3235   -0.2295 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3376    1.7900    0.1808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6675   -0.2586   -0.1619 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9242   -0.5787    0.3324 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0425    0.2603   -1.2623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0117    2.3709   -0.4585 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6627    2.2305    0.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6740    1.9117    1.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2219   -0.8368    1.4650 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4124   -1.1843    1.1137 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2 12  1  0  0  0  0
  3  6  3  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  7 13  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3015373

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
5
7
6
1
4
2
3
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.57
12 0.37
13 0.06
2 -0.73
3 -0.56
4 0.5
6 0.36
7 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 2 donor
1 3 acceptor

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <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>
002E02CD00000005

> <PUBCHEM_MMFF94_ENERGY>
2.0651

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18408324367445045958
139733 1 9151174281044027305
14390081 3 11674866797718771975
16714656 1 18343302552391959055
21040471 1 17619903968180293504
23552423 10 18043813069882346490
23552449 1 18268987588189640304
23552449 11 18268412711111648337
29004967 10 18341609343134588987
5460574 1 11240001161097817327

> <PUBCHEM_SHAPE_MULTIPOLES>
128.23
3.35
1.26
0.7
0.16
0.77
0
-1.3
-0.41
-0.31
0.1
0.17
-0.01
-0.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
234.795

> <PUBCHEM_SHAPE_VOLUME>
79.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$