11732527
  -OEChem-04242418213D

 30 34  0     0  0  0  0  0  0999 V2000
    1.1392   -0.0135    3.0605 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.0627    0.0170    3.0817 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1975   -1.1406    0.7695 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.9796   -2.7599    1.7216 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.1997    2.8006   -0.0586 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.2203    1.0615    0.7643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2725   -2.7353   -0.0609 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9033    2.7780    1.7215 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8455   -2.2246   -2.4006 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.9012    2.1756   -2.4019 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.8367    0.0339   -2.4788 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.2325   -3.3367   -0.6014 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3130    3.3048   -0.6051 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5728    0.0424   -0.4032 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0321    0.0004    2.4448 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.6151   -0.0337    0.5670 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.3248   -2.2408    0.6187 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.2659    2.2746    0.6171 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2538   -2.2667   -1.2804 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.3110    2.2330   -1.2816 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.6132    0.0321   -1.2310 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0136    0.0001    1.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2555   -0.0161    0.1064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6385   -1.0776    0.1314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6107    1.0934    0.1306 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6033   -1.0940   -0.7714 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6311    1.0772   -0.7722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2630    0.0157   -0.7472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0211   -0.0006   -1.6500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0322   -0.0008   -2.7337 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 15  2  0  0  0  0
  3 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 16  2  0  0  0  0
  7 17  2  0  0  0  0
  8 18  2  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 19  2  0  0  0  0
 13 20  2  0  0  0  0
 14 21  2  0  0  0  0
 15 22  1  0  0  0  0
 16 23  1  0  0  0  0
 17 24  1  0  0  0  0
 18 25  1  0  0  0  0
 19 26  1  0  0  0  0
 20 27  1  0  0  0  0
 21 28  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 23 27  1  0  0  0  0
 24 26  1  0  0  0  0
 24 28  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 26 29  1  0  0  0  0
 27 29  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  CHG  8   1  -1   3  -1   4  -1   5  -1   9  -1  10  -1  11  -1  15   1
M  CHG  6  16   1  17   1  18   1  19   1  20   1  21   1
M  END
> <PUBCHEM_COMPOUND_CID>
11732527

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.52
10 -0.52
11 -0.52
12 -0.52
13 -0.52
14 -0.52
15 0.8
16 0.8
17 0.8
18 0.8
19 0.8
2 -0.52
20 0.8
21 0.8
22 0.24
23 0.24
24 0.24
25 0.24
26 0.24
27 0.24
28 0.24
3 -0.52
4 -0.52
5 -0.52
6 -0.52
7 -0.52
8 -0.52
9 -0.52

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
22
1 1 acceptor
1 1 anion
1 10 acceptor
1 10 anion
1 11 acceptor
1 11 anion
1 12 acceptor
1 13 acceptor
1 14 acceptor
1 2 acceptor
1 3 acceptor
1 3 anion
1 4 acceptor
1 4 anion
1 5 acceptor
1 5 anion
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 acceptor
1 9 anion
8 22 23 24 25 26 27 28 29 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
00B3062F00000001

> <PUBCHEM_MMFF94_ENERGY>
161.2643

> <PUBCHEM_FEATURE_SELFOVERLAP>
112.239

> <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 18193826261604133922
11578080 2 15938415582956232356
12423570 1 18041279954132022887
13140716 1 18266458891723118403
16945 1 17896297264055666124
20600515 1 17758629543688542985
20691752 17 17829322489045553439
21330990 113 16897716483162281692
22344851 341 17696178219417691971
23419403 2 17833522945717898165
2748010 2 18052256494502206477

> <PUBCHEM_SHAPE_MULTIPOLES>
479.77
3.42
3.39
2.53
0.27
0
1.03
0
-0.76
-0.15
-0.49
-0.11
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
1107.28

> <PUBCHEM_SHAPE_VOLUME>
254

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$