1066
  -OEChem-06042102303D

 17 17  0     0  0  0  0  0  0999 V2000
    1.9944   -1.2138   -1.2007 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1226    2.8817   -0.0151 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1595   -1.2290    1.0663 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7528    1.5979    0.0233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7089    0.9004   -0.0089 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0570   -0.7503    0.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4014    0.5571    0.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8871   -1.7711    0.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2417   -1.4577    0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5973   -0.1187   -0.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4743   -1.0795    0.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5211    1.6830    0.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5795   -2.8133    0.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9953   -2.2369    0.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6407    0.1786   -0.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9497   -1.4357   -1.1766 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5069    3.6342   -0.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 16  1  0  0  0  0
  2 12  1  0  0  0  0
  2 17  1  0  0  0  0
  3 11  2  0  0  0  0
  4 12  2  0  0  0  0
  5  7  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1066

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.65
10 0.16
11 0.63
12 0.63
13 0.15
14 0.15
15 0.15
16 0.5
17 0.5
2 -0.65
3 -0.57
4 -0.57
5 -0.62
6 0.09
7 0.4
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
3 1 3 11 anion
3 2 4 12 anion
6 5 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
0000042A00000001

> <PUBCHEM_MMFF94_ENERGY>
39.2582

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.731

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17834674177120345669
12423570 1 11165457610114188554
12524768 44 18342459244190351207
161256 15 18193288596397679183
16945 1 18194402186727765339
17990270 104 18341617082760822711
193761 8 18338516464555358577
21040471 1 16969422400851449201
22802520 49 17482282508689475582
2334 1 18410292536303402813
23552423 10 18118685654347656039
23559900 14 17119730584757677174
241688 4 18410857616338953265
2748010 2 18410853257100173837

> <PUBCHEM_SHAPE_MULTIPOLES>
218.5
3.01
2.5
0.75
1.05
1.16
0.04
-0.66
-0.03
-0.95
0
-0.29
-0.29
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
466.507

> <PUBCHEM_SHAPE_VOLUME>
119.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
