13802316
  -OEChem-04262413203D

 28 29  0     0  0  0  0  0  0999 V2000
    2.6815   -0.5931   -2.3676 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6827   -0.5738    2.3719 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1408    3.0349   -0.0123 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4188    0.5922    1.0954 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.4193    0.5823   -1.0998 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8714    1.1947   -1.1775 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8717    1.2041    1.1677 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8619    0.3436   -0.0013 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4592   -0.8712    0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3637   -1.9356    0.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0081   -1.3382    0.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3689   -0.0910   -1.2876 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3694   -0.0805    1.2879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6426   -1.0560    1.2124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6430   -1.0667   -1.2035 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5881    1.8867   -0.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9212   -0.4986    1.2101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9216   -0.5091   -1.2059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5607   -0.2249    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4444   -1.3555    0.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4741   -2.5904    0.8829 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4739   -2.5976   -0.8616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1623   -1.2723    2.1627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1630   -1.2913   -2.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7335    1.7027   -2.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7340    1.7191    2.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3892   -0.2922    2.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3898   -0.3110   -2.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 13  2  0  0  0  0
  3 16  2  0  0  0  0
  4  8  1  0  0  0  0
  5  8  2  0  0  0  0
  6 12  1  0  0  0  0
  6 16  1  0  0  0  0
  6 25  1  0  0  0  0
  7 13  1  0  0  0  0
  7 16  1  0  0  0  0
  7 26  1  0  0  0  0
  8 19  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 20  1  0  0  0  0
 10 11  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 14 17  1  0  0  0  0
 14 23  1  0  0  0  0
 15 18  2  0  0  0  0
 15 24  1  0  0  0  0
 17 19  2  0  0  0  0
 17 27  1  0  0  0  0
 18 19  1  0  0  0  0
 18 28  1  0  0  0  0
M  CHG  2   4  -1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
13802316

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
9
2
3
4
8
7
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.57
10 0.14
11 -0.14
12 0.57
13 0.57
14 -0.15
15 -0.15
16 0.69
17 -0.15
18 -0.15
19 0.13
2 -0.57
23 0.15
24 0.15
25 0.37
26 0.37
27 0.15
28 0.15
3 -0.57
4 -0.52
5 -0.52
6 -0.49
7 -0.49
8 0.91
9 0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 4 anion
1 5 acceptor
1 6 donor
1 7 donor
1 9 anion
6 11 14 15 17 18 19 rings
6 6 7 9 12 13 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
5

> <PUBCHEM_CONFORMER_ID>
00D29B4C00000001

> <PUBCHEM_MMFF94_ENERGY>
54.0233

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.945

> <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 17981624675124994652
11086676 242 17969203604146045064
11640471 11 17986659574917579112
12725867 57 18342738473421223550
13134695 92 18117820145286021902
13464514 151 18195539301264060796
14817 1 17545294408102352424
15238133 3 18114465543815319756
15775835 57 18271523194883144068
15852999 172 17274530053114861678
16945 1 18410573968288313923
17357990 137 18341607161317478930
17980427 23 17557106757577122248
18186145 218 18060140912492266175
18981168 100 18127143080355575354
19784866 9 17386006200223963012
20233049 118 18187086135372932964
20559304 39 18334293119738380306
20645477 70 10591754347458659089
23175994 123 18187926106564637506
23419403 2 17537958582639026258
23557571 272 16844435219101122559
23559900 14 15719386201346486815
251288 83 13768214942636830857
3060560 45 17988926617665442607
3286 77 17968081058550690267
474 4 18340197592085549441
549884 4 18270414865866857628
5939293 188 18339637940303527648
7364860 26 15647055954231636482
74978 22 18341337793848554279

> <PUBCHEM_SHAPE_MULTIPOLES>
346.72
6.05
1.9
1.82
7.24
1.2
0
1.29
0
-1.17
0
-1.04
-0.29
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
748.825

> <PUBCHEM_SHAPE_VOLUME>
187.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$