938
  -OEChem-04172421063D

 14 14  0     0  0  0  0  0  0999 V2000
   -2.2827   -1.2029   -0.0007 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4704    1.0624    0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7570   -1.2165    0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3036    0.0481    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4175    1.2369   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4071   -1.1414    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8075    1.2006   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4237   -0.0404   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7560    0.0531    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0859    2.1999   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0752   -2.1137    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3902    2.1147   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5056   -0.1232   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2636   -1.1870   -0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 14  1  0  0  0  0
  2  9  2  0  0  0  0
  3  6  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  9  1  0  0  0  0
  5  7  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
938

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.65
10 0.15
11 0.15
12 0.15
13 0.15
14 0.5
2 -0.57
3 -0.62
4 0.09
5 -0.15
6 0.16
7 -0.15
8 0.16
9 0.63

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 3 acceptor
3 1 2 9 anion
6 3 4 5 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
000003AA00000001

> <PUBCHEM_MMFF94_ENERGY>
24.4914

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.429

> <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18337951315399249343
14325111 11 18410574028344003040
16945 1 18338797793197239044
18185500 45 18340205193797790170
19973954 147 18409732880400103877
21040471 1 18266458887602341280
23402655 69 18268696248190028941
23552423 10 18333453144457638054
2748010 2 18411138047559437556
29004967 10 18408606950444074272
5084963 1 18271529817727963320

> <PUBCHEM_SHAPE_MULTIPOLES>
168.5
3.39
1.47
0.59
0.88
0.03
0
-0.06
0
-0.1
0
-0.04
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
353.171

> <PUBCHEM_SHAPE_VOLUME>
94.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$