136407
  -OEChem-05092402033D

 18 18  0     0  0  0  0  0  0999 V2000
    1.3972   -2.0430   -1.0975 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.3960   -2.0432    1.0978 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2443    1.3567    1.0980 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.2451    1.3571   -1.0973 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9717   -1.6135    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.6678    1.1771    0.0001 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.7292   -0.4029    0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0291   -0.6007   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3087    0.7527   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3701   -0.9848   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3731   -0.0154   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6943    1.7220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0352    1.3379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6368   -2.0400   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4469    2.7809    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8077    2.1027    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4565    0.2998   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9755   -1.3838   -0.0007 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
  4  6  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  2  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   1  -1   3  -1   5   1   6   1
M  END
> <PUBCHEM_COMPOUND_CID>
136407

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.52
10 -0.15
11 0.1
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 3 acceptor
1 3 anion
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>
000214D700000001

> <PUBCHEM_MMFF94_ENERGY>
54.4929

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.834

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 16162444062254707343
12524768 44 18412266103909316215
13380535 21 18339658745567954833
13380535 220 18048891692499903189
13380535 76 18337386157933169947
14128692 85 18196663886309101815
161256 15 18339647745834638173
16945 1 18338516455970874117
17990270 104 18269556027000255759
193761 8 18266741268775265189
20511035 2 18196640801102790725
20645476 183 17389108042436785644
20645477 70 18411695466518570111
20653091 64 18263365789278178746
20871998 184 17549548856413085982
21040471 1 18194401314891667204
21501502 16 18338801096375405225
23552423 10 18261961743252781509
23559900 14 17117474373769888102
241688 4 18046067055871178841
2748010 2 18336826373544641245
5084963 1 18200609114513465188
528862 383 18408315584136724707
57177213 63 18260558830608348189
7364860 26 18201718410087005150

> <PUBCHEM_SHAPE_MULTIPOLES>
229.11
3.73
2.21
0.87
2.21
0.45
0
-0.22
0
-1.2
0
-0.56
0.09
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
483.43

> <PUBCHEM_SHAPE_VOLUME>
129

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$