12068
  -OEChem-04232415113D

 18 18  0     0  0  0  0  0  0999 V2000
   -3.5131   -0.2335   -0.0006 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.5131   -0.2333   -0.0009 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.4157   -2.1346   -0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4158   -2.1346    0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4379   -0.8801   -0.0001 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4379   -0.8801   -0.0002 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.0001    3.3326   -0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2080   -0.1702    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2080   -0.1702    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    1.9222    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -0.8676    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2080    1.2247    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079    1.2247    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.9552    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1373    1.7903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1373    1.7903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8753    3.8391    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8754    3.8390    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  2  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
M  CHG  4   1  -1   2  -1   5   1   6   1
M  END
> <PUBCHEM_COMPOUND_CID>
12068

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.52
10 0.1
11 -0.15
12 -0.15
13 -0.15
14 0.15
15 0.15
16 0.15
17 0.4
18 0.4
2 -0.52
3 -0.52
4 -0.52
5 0.91
6 0.91
7 -0.9
8 0.13
9 0.13

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 1 anion
1 2 acceptor
1 2 anion
1 3 acceptor
1 4 acceptor
1 7 cation
1 7 donor
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>
00002F2400000001

> <PUBCHEM_MMFF94_ENERGY>
50.7308

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.835

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17689717884156050973
14128692 85 18410861004962602516
14648413 74 18119527884734057745
16945 1 18410575084663208836
17990270 104 18192990645820874147
193761 8 18410573976578055360
20201158 50 18408038532839425715
20645477 70 17903907104961261055
20711985 365 18120935005929853190
20871998 184 18129377094756887910
20871998 22 18342466923597216254
21040471 1 17545882625090140612
23526114 1 18121781896002258757
23552423 10 18122627425129258863
241688 4 18410292480110307641
2748010 2 18411972572574426756
3071541 12 18122912189814171445
3071541 158 18260544571422596133
7364860 26 18124595546400363569
81228 2 18264776449896356352

> <PUBCHEM_SHAPE_MULTIPOLES>
229.11
4.23
2.68
0.56
0
1.62
0
-2.69
0
0
0
0
0.03
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
484.691

> <PUBCHEM_SHAPE_VOLUME>
129.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$