3014763
  -OEChem-10171907403D

 16 16  0     0  0  0  0  0  0999 V2000
    2.3538    0.3176   -1.1015 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.3543    0.3202    1.1011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5751   -1.1094    0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6648    0.9290   -0.0026 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9125   -0.0523    0.0004 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.7279   -0.2240    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0935    1.1965    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3910   -0.4158   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8316   -0.9618    0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3427   -0.3815    0.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3418   -0.3807   -0.8920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3887    1.7604   -0.8891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3843    1.7572    0.8947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6209   -2.1192    0.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0460    1.6474   -0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1221   -2.0001    0.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 14  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 15  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  2  0  0  0  0
  9 16  1  0  0  0  0
M  CHG  2   1  -1   5   1
M  END
> <PUBCHEM_COMPOUND_CID>
3014763

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.52
14 0.4
15 0.4
16 0.15
2 -0.52
3 -0.87
4 -0.87
5 0.84
6 0.37
7 0.37
8 0.2
9 0.05

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 1 anion
1 2 acceptor
1 3 cation
1 3 donor
1 4 cation
1 4 donor
5 3 4 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>
2

> <PUBCHEM_CONFORMER_ID>
002E006B00000001

> <PUBCHEM_MMFF94_ENERGY>
42.0617

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.812

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18339074994887153843
12897270 3 18272090491459481087
12932741 1 17703792521959779340
12932764 1 17988925561129594671
14390081 3 18201433653834440753
15310529 11 14405186174787018275
16714656 1 18413111671210961191
20645464 45 17846490448248214458
21040471 1 18338517434875056615
23552423 10 18188493445647639579
29004967 10 16056881338130552282
369184 2 18409719656237789803
5084963 1 18262801752766635554

> <PUBCHEM_SHAPE_MULTIPOLES>
158.53
3.86
1.12
0.79
0.33
0.01
0
0.51
0
-0.46
0
0.5
0.09
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
318.344

> <PUBCHEM_SHAPE_VOLUME>
95.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$