11150150
  -OEChem-06042102483D

 29 29  0     1  0  0  0  0  0999 V2000
   -3.4937   -0.7216    0.2470 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3247    1.9478    1.2238 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7485   -1.1913   -0.6707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9751   -2.1468    0.8278 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7876    2.4954   -0.4211 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9163    0.2175    1.3450 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2530   -0.5036    0.8641 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3206   -0.1725   -0.7802 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0083    0.1939   -0.2526 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0694   -0.0580   -1.3186 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4578   -0.1773   -0.7335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0917    1.6589    0.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2355    0.9603   -0.5970 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9247   -1.4225   -0.3465 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5172    0.8498   -0.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2064   -1.5330    0.1928 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0026   -0.3969    0.3371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8114   -0.4058    0.6440 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0591    0.7352   -2.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1483   -0.9875   -1.8636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5915    0.4686   -1.5251 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8680    1.9352   -0.9039 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3110   -2.3123   -0.4526 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1276    1.7425    0.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5787   -2.5067    0.4995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3938    2.8924    1.4792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5722   -1.4862   -0.2270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5096   -2.5976    1.5159 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6604    0.3793    0.8904 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  6  2  0  0  0  0
  1  8  1  0  0  0  0
  2 12  1  0  0  0  0
  2 26  1  0  0  0  0
  3 27  1  0  0  0  0
  4 28  1  0  0  0  0
  5 12  2  0  0  0  0
  7 17  1  0  0  0  0
  7 29  1  0  0  0  0
  8  9  1  0  0  0  0
  8 21  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 22  1  0  0  0  0
 14 16  2  0  0  0  0
 14 23  1  0  0  0  0
 15 17  2  0  0  0  0
 15 24  1  0  0  0  0
 16 17  1  0  0  0  0
 16 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11150150

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 1.51
10 0.14
11 -0.14
12 0.66
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.08
2 -0.65
21 0.36
22 0.15
23 0.15
24 0.15
25 0.15
26 0.5
27 0.5
28 0.5
29 0.45
3 -0.77
4 -0.77
5 -0.57
6 -0.7
7 -0.53
8 -0.9
9 0.33

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 donor
3 2 5 12 anion
4 1 3 4 6 anion
6 11 13 14 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
4

> <PUBCHEM_CONFORMER_ID>
00AA234600000001

> <PUBCHEM_MMFF94_ENERGY>
-4.8468

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.773

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18412267263466064202
10726558 24 11025788787068478317
10922049 32 10231763301121885037
11132069 177 17847067683352487623
12251169 10 18409445882448839734
12507560 40 18129942252856294678
13693222 15 18411142419788665454
13764800 53 16988008163055091504
14178342 30 18190737523494748330
14787075 74 18341046427978600064
14911166 2 11530480021664849694
15375462 189 18272087244432595735
15375462 478 18341891879316336108
17834072 14 18040434399435464517
18186145 218 12396577485590038135
19050596 39 18410859862654282504
200 152 18334569148781001383
20681677 274 18335135436250870920
21501925 9 18333730208840468062
23402539 116 18336256886271024983
23402655 69 8934730984599783158
23557571 272 18129954372932568868
23559900 14 18187924031952833268
26918003 58 18260261962447691039
3286 77 18113614591162476620
5104073 3 18270109094903738786
5283173 99 18188474784558149085
5374978 207 18410576188485537232
9709674 26 18337957791999487374
9882013 296 17847064389038854759

> <PUBCHEM_SHAPE_MULTIPOLES>
313.5
8.82
1.98
1.06
0.37
0.51
0.04
-3.5
2.07
-0.94
0.27
-0.32
0.05
-0.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
630.019

> <PUBCHEM_SHAPE_VOLUME>
184.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
