967
  -OEChem-06042102293D

 15 15  0     0  0  0  0  0  0999 V2000
   -1.8663    2.3530   -0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0522   -2.2662    0.0008 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6578    1.1786    0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8716   -1.0983    0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0891    1.1379    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9829    0.0473    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7273   -0.0727   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0710   -1.2365   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2931    1.2632    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4123   -1.2186   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1899   -0.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6551    1.9815    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5587   -2.2043   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9978    0.0954    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6384    1.2092    0.0009 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 11  1  0  0  0  0
  3 15  1  0  0  0  0
  4 11  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
967

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.57
10 0.62
11 0.71
12 0.37
13 0.15
14 0.37
15 0.5
2 -0.57
3 -0.65
4 -0.57
5 -0.54
6 -0.49
7 0.12
8 -0.14
9 0.69

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 donor
3 3 4 11 anion
6 5 6 7 8 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>
6

> <PUBCHEM_CONFORMER_ID>
000003C700000001

> <PUBCHEM_MMFF94_ENERGY>
22.6715

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.693

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17688870835158903381
100427 49 17981882257256510409
10857977 72 18124584534104028482
12716758 59 18340764836726633474
12897270 3 18339080513914815318
13380535 76 18196928868764519503
14325111 11 18338798884219321412
16945 1 18410576158426138338
19973954 147 18410856577189060324
20871998 184 18272937154120594783
21040471 1 18266459793518635392
23552423 10 18260268572766356414
23559900 14 18055359042588344718
241688 4 18266457796654183827
2748010 2 18123465239972872975
369184 2 18411698794268553890
5084963 1 18201715098646043112

> <PUBCHEM_SHAPE_MULTIPOLES>
192.94
3.59
2.17
0.56
2.09
0.18
0
-0.11
0
-1.47
0
0
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
405.665

> <PUBCHEM_SHAPE_VOLUME>
106.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
