676157
  -OEChem-06042102433D

 26 27  0     1  0  0  0  0  0999 V2000
   -2.6256   -1.4414    0.8534 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0907    1.9105   -0.2897 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5804    0.2489    0.1500 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8635   -2.0130   -0.0442 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0890   -0.7537   -0.4827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2886   -0.3403   -0.8189 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1917    0.1069   -0.2213 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2923   -0.7084    0.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1928   -0.1592    0.4168 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5333   -2.0506   -0.3663 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3594    1.5056   -0.1903 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5575   -0.1927    0.3540 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6193    2.0355    0.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7000    1.1976    0.3790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4280    0.6543    0.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2411    0.5922   -1.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7316   -1.0822   -1.4971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6703    0.3209    1.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0240   -2.9972   -0.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4469   -2.8251    0.1029 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5274    2.1734   -0.3948 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3994   -0.8442    0.5626 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7546    3.1135    0.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6696    1.6306    0.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0626   -1.8862    0.1072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8797    2.4485   -0.5137 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 25  1  0  0  0  0
  2 15  1  0  0  0  0
  2 26  1  0  0  0  0
  3 15  2  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  2  0  0  0  0
  6  9  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  2  0  0  0  0
  9 15  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 13  1  0  0  0  0
 11 21  1  0  0  0  0
 12 14  1  0  0  0  0
 12 22  1  0  0  0  0
 13 14  2  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
676157

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
12
6
15
16
10
4
18
20
3
17
2
14
7
13
19
11
8
9

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.68
10 -0.3
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 0.66
19 0.15
2 -0.65
20 0.27
21 0.15
22 0.15
23 0.15
24 0.15
25 0.4
26 0.5
3 -0.57
4 0.03
5 -0.18
6 0.18
8 -0.15
9 0.34

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
1 4 cation
1 4 donor
3 2 3 15 anion
5 4 5 7 8 10 rings
6 7 8 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
000A513D00000001

> <PUBCHEM_MMFF94_ENERGY>
18.7241

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.826

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 228 18343026549345917296
10608611 8 18336827502968039685
10980938 120 18412825763627456550
11471102 20 18411978044610395924
12251169 10 18187083970524591327
13380535 76 18409729573407206747
13922767 16 18413386531906387504
14026960 21 18264495163961419089
14897335 6 18343016713902594495
15219456 202 18335420128015752253
15442244 35 18052539872080740344
15775835 57 18059856202967292653
16945 1 18338504331499613870
18186145 218 17988938798413771814
19049666 15 17898283901405251773
21524375 3 18200593712697223998
22854114 111 18413108368106894825
22854114 59 18411138047802173433
23402539 116 14692580896658851386
23402655 69 18272080553438207117
23557571 272 14763198241717051271
2748010 2 17979900632824745550
293599 30 18339083804414139196
305870 269 18411416232834045790
5104073 3 18336831896988356355
6333272 397 18411418440404973003
69090 78 18408882937022578499
7364860 26 18271811164077500118
83771 10 8646774399864958855
9709674 26 18410016520399326683

> <PUBCHEM_SHAPE_MULTIPOLES>
286.1
7.01
2.1
0.75
4.53
0.06
-0.01
-2.71
1.21
-0.72
-0.07
0.12
0.07
0.28

> <PUBCHEM_SHAPE_SELFOVERLAP>
617.507

> <PUBCHEM_SHAPE_VOLUME>
158

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
