673
  -OEChem-06042102283D

 16 15  0     0  0  0  0  0  0999 V2000
   -1.9775    0.7188   -0.7395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6150   -0.7231    0.9785 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1616   -0.1454    0.2391 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0919   -0.4691   -0.7043 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1031    1.2672    0.6129 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4664   -0.4680   -0.3373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2305   -0.1803   -0.0495 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0975   -1.5325   -0.9706 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1816    0.1050   -1.6349 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1976    1.5079    1.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1576    1.9300   -0.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9389    1.5184    1.2770 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2661   -0.2736    0.3860 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6733    0.1110   -1.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5230   -1.5333   -0.5875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8432    0.8827   -0.3083 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 16  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
673

> <PUBCHEM_CONFORMER_RMSD>
0.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.65
16 0.5
2 -0.57
3 -0.81
4 0.33
5 0.27
6 0.27
7 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
1 3 cation
3 1 2 7 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <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>
1

> <PUBCHEM_CONFORMER_ID>
000002A100000001

> <PUBCHEM_MMFF94_ENERGY>
13.6954

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.355

> <PUBCHEM_SHAPE_FINGERPRINT>
12932741 1 18261668263589193047
16714656 1 16805605824036821135
20096714 4 17774159148876886928
21040471 1 17314213489229132893
24536 1 17604417617380142916
29004967 10 18343027674870097914
5084963 1 17632569487322770975
5460574 1 16298387937737550758

> <PUBCHEM_SHAPE_MULTIPOLES>
127.34
2.91
1.06
0.89
0.43
0.36
0.06
-0.24
-0.09
0.42
-0.02
-0.45
-0.03
0.2

> <PUBCHEM_SHAPE_SELFOVERLAP>
231.331

> <PUBCHEM_SHAPE_VOLUME>
83.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
