2088
  -OEChem-09032120113D

 27 26  0     0  0  0  0  0  0999 V2000
    1.0104   -1.5705    0.2987 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.9551    1.5850    0.3049 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.2794    0.0281   -1.6634 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5896   -1.3640    0.5695 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9651   -2.6403   -0.9106 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5402    1.4347    0.5772 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8725    2.6553   -0.9024 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2046   -1.9604    1.5032 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1339    1.9439    1.5088 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4802   -0.0435    0.5546 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4630   -0.0014   -0.4812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9982   -0.0215   -0.9779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0664   -0.0543    0.1135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4691    0.0089   -0.4949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1392   -0.8889   -1.6359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1618    0.8587   -1.6132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9698   -0.9723    0.7016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9382    0.7879    0.7990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5921    0.9373   -1.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6208   -0.8281   -1.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0845   -0.7707   -2.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0896   -2.0717    1.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1689   -3.5809   -0.7211 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0139    2.1590    1.0388 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0419    3.6021   -0.7105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3939   -0.9178    1.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4069   -0.0525    0.1306 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  8  2  0  0  0  0
  1 11  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  9  2  0  0  0  0
  2 11  1  0  0  0  0
  3 11  1  0  0  0  0
  3 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
 10 14  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2088

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 1.24
10 -0.99
11 0.28
14 0.27
2 1.24
21 0.4
22 0.5
23 0.5
24 0.5
25 0.5
26 0.36
27 0.36
3 -0.68
4 -0.77
5 -0.77
6 -0.77
7 -0.77
8 -0.7
9 -0.7

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 10 cation
1 10 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 acceptor
4 1 4 5 8 anion
4 2 6 7 9 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
0000082800000001

> <PUBCHEM_MMFF94_ENERGY>
-49.0657

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.986

> <PUBCHEM_SHAPE_FINGERPRINT>
12326174 3 18411409596998738815
12932764 1 18410577288825288543
14817 1 13896217977323647042
15775835 57 18058445581299648561
16945 1 18058717027395490526
20539784 86 18411138052297529337
20559304 39 18201162066241541557
20645477 70 18410564081869762967
20653091 64 18411140190985696425
20871998 22 18125159338114770439
21524375 3 17839453728607974501
5084963 1 17835211808183840316
528862 383 18337657694033459987
7364860 26 18343301457502443679
81228 2 17404288604223074225

> <PUBCHEM_SHAPE_MULTIPOLES>
249.75
4.43
2.57
1.29
6.55
0.05
0.01
-0.1
-0.63
-2.05
-0.19
-0.25
0
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
446.086

> <PUBCHEM_SHAPE_VOLUME>
161.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$