6264
  -OEChem-05112417003D

 16 16  0     0  0  0  0  0  0999 V2000
   -2.4139   -1.7326    0.0009 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9620    2.2874    0.0004 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.2904    0.5397    0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6811   -0.3357    0.0015 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8279    1.6870   -0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1422    1.0457    0.0002 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.6942    0.4393    0.0003 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.0117    0.1865   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3859   -0.1126   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2734    0.7290   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1842   -1.1978   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2134   -1.4967   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0716   -2.0392   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4086    1.8082   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0564   -2.1828   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2067   -3.1168   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2  6  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 10  2  0  0  0  0
  9 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 12 13  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
M  CHG  4   2  -1   4  -1   6   1   7   1
M  END
> <PUBCHEM_COMPOUND_CID>
6264

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.19
10 -0.15
11 0.19
12 -0.15
13 -0.15
14 0.15
15 0.15
16 0.15
2 -0.52
3 -0.52
4 -0.52
5 -0.52
6 0.91
7 0.91
8 0.13
9 0.13

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 2 anion
1 3 acceptor
1 4 acceptor
1 4 anion
1 5 acceptor
6 8 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
0000187800000001

> <PUBCHEM_MMFF94_ENERGY>
38.7833

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.686

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18413106186574842320
12932764 1 17385712591700676236
13380535 21 18339938016735819191
13380535 76 18411134697516971815
14325111 11 18410855490541144448
14897335 6 18338791226208119759
15775835 57 18334018280818444836
16945 1 18338797801723941575
193761 8 18266741285807545255
19973954 147 18338518650662167692
20510252 161 18270402818473017040
20871998 184 18199755915070681799
21028194 46 18411140212339148544
21040471 1 18338516330984097990
21501502 16 18409725127931549490
21524375 3 18410571743183816866
23402539 116 18341882013639268223
23402655 69 18269822135369965333
23463225 33 18334572408998834442
23552423 10 18334013904204857998
23559900 14 18272937107993883516
241688 4 16467274809059707483
2748010 2 18339081600261998814
5084963 1 18130229366787636682
528886 8 18411131416182803474
53812653 166 18343578538532204512
6333449 129 18412261761422943391
7364860 26 18125722288163306078

> <PUBCHEM_SHAPE_MULTIPOLES>
226.82
4.6
2.13
0.56
1.47
0.05
0
-1.49
0
-0.66
0
0.01
0.03
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
483.202

> <PUBCHEM_SHAPE_VOLUME>
127

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$