11763
  -OEChem-04262412283D

 21 21  0     0  0  0  0  0  0999 V2000
    2.6057   -1.2353   -1.0982 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.6039   -1.2369    1.0971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6953   -2.2155    1.0986 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.6982   -2.2168   -1.0967 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1856    0.1963   -1.0982 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.1860    0.1942    1.0970 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1653   -0.8259   -0.0007 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.5543   -1.6334    0.0004 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.6022    0.3505   -0.0004 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.4504    1.5036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1223    0.1478   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2157   -0.2459   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2258    0.7160    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4403    2.4656    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8978    2.0718    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8730    1.9639    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6771    3.5263    0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6738    2.8336    0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3939    1.6060    0.8949 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3947    1.6058   -0.8930 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9471    3.0571    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  9  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  2  0  0  0  0
 10 14  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 15  1  0  0  0  0
 14 15  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
M  CHG  6   1  -1   3  -1   5  -1   7   1   8   1   9   1
M  END
> <PUBCHEM_COMPOUND_CID>
11763

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.52
10 -0.14
11 0.13
12 0.13
13 0.13
14 -0.15
15 -0.15
16 0.14
17 0.15
18 0.15
2 -0.52
3 -0.52
4 -0.52
5 -0.52
6 -0.52
7 0.91
8 0.91
9 0.91

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 1 anion
1 2 acceptor
1 3 acceptor
1 3 anion
1 4 acceptor
1 5 acceptor
1 5 anion
1 6 acceptor
6 10 11 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
00002DF300000001

> <PUBCHEM_MMFF94_ENERGY>
60.3171

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.995

> <PUBCHEM_SHAPE_FINGERPRINT>
10353120 184 18266468606838986789
10967382 1 18410856598384516804
11206711 2 18191589635868052157
11680986 33 18338527455049563106
12382932 28 18267018534652293184
12423570 1 11975114943109307041
12524768 44 18413111688222005844
13140716 1 18410294739284145914
13172582 1 18340204089933121011
13380535 21 18193291886215955844
13380535 76 18267014132347562276
14614273 12 17829594403382988797
15219459 52 18341888606192482351
16945 1 18338797797423712519
193761 8 18122625225768419076
20588541 1 18338519767142999348
20645477 70 18411973651280929997
21501502 16 18267298922912411934
2334 1 18266457800653991947
23402539 116 18197765606125295350
23419403 2 15521612732383919221
23559900 14 17191224129425280630
2748010 2 18338525264616358982
5084963 1 17987795202883090544
5255222 1 18266452290242989461
53812654 25 18199731661337262668
63268167 104 18340761632881750381
7364860 26 18272933847433652408

> <PUBCHEM_SHAPE_MULTIPOLES>
279.11
4.1
2.66
0.94
0.72
0.12
0
-0.39
0
-0.74
0
0.2
0.4
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
591.859

> <PUBCHEM_SHAPE_VOLUME>
157.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$