763
  -OEChem-06042102293D

 15 14  0     0  0  0  0  0  0999 V2000
    2.8450    0.8519    0.0118 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0511   -1.2806   -0.0014 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5155   -0.4236   -0.0062 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7823   -0.9325    0.0081 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2141    1.2748    0.0013 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5147    0.6071   -0.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7516   -0.0223    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8525   -0.0749   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4442    1.2342    0.8815 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4508    1.2137   -0.9238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5999   -1.9302    0.0090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7520   -0.6357    0.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2084    1.4754    0.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5875    2.0717   -0.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7335    0.4362    0.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 15  1  0  0  0  0
  2  8  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
763

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
9
6
3
5
8
2
4
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.65
11 0.4
12 0.4
13 0.4
14 0.4
15 0.5
2 -0.57
3 -0.7
4 -0.85
5 -0.85
6 0.31
7 0.55
8 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 4 donor
1 5 donor
3 1 2 8 anion
4 3 4 5 7 cation

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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>
000002FB00000001

> <PUBCHEM_MMFF94_ENERGY>
16.3901

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.559

> <PUBCHEM_SHAPE_FINGERPRINT>
12932764 1 17489581285785641293
14325111 11 18410855455854306501
14390081 3 18341891909138682664
15310529 11 18343017804697524687
21040471 1 18410575128013756462
23552423 10 18261115127662624578
29004967 10 18334017206939405960
3248919 1 17385448729952284322
5460574 1 9295296035934968164

> <PUBCHEM_SHAPE_MULTIPOLES>
137.95
4.34
1.16
0.55
0.03
0.01
0
0.06
0.02
0.08
0
0
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
259.66

> <PUBCHEM_SHAPE_VOLUME>
84.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
