16195593
  -OEChem-04242412133D

 29 31  0     0  0  0  0  0  0999 V2000
   -3.3047    2.5558    0.0012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9162   -1.7743   -0.0013 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3752   -2.6642    1.0994 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.3739   -2.6676   -1.0958 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2988   -1.0594   -0.0012 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7451    1.6868    0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6452   -1.4311   -0.0010 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1280    0.3904    0.0009 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2764   -2.0750    0.0010 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.4523   -0.2869    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7315   -0.1935   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5053    1.1959   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0417   -0.6654   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9041    1.5775   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1274    0.2087   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5969    2.0608   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5483   -0.5585   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7551    0.7980    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1173    1.3446    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0348    2.5537   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9607   -0.9961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4167    3.1347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4500   -2.4275   -0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6534    2.4263    0.8940 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6540    2.4260   -0.8948 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6784    3.5898   -0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0838    0.7352    0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2409    0.3450   -0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6290   -1.2821   -0.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  2  0  0  0  0
  2 21  2  0  0  0  0
  3  9  1  0  0  0  0
  4  9  2  0  0  0  0
  5 11  1  0  0  0  0
  5 17  2  0  0  0  0
  6 12  1  0  0  0  0
  6 18  2  0  0  0  0
  7 17  1  0  0  0  0
  7 21  1  0  0  0  0
  7 23  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  1  0  0  0  0
  8 27  1  0  0  0  0
  9 13  1  0  0  0  0
 10 15  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 20  1  0  0  0  0
 16 22  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 24  1  0  0  0  0
 20 25  1  0  0  0  0
 20 26  1  0  0  0  0
M  CHG  2   3  -1   9   1
M  END
> <PUBCHEM_COMPOUND_CID>
16195593

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.57
10 -0.9
11 0.31
12 0.31
13 0.13
14 -0.14
15 0.1
16 -0.15
17 0.43
18 0.4
19 0.54
2 -0.57
20 0.14
21 0.69
22 0.15
23 0.37
27 0.37
28 0.4
29 0.4
3 -0.52
4 -0.52
5 -0.62
6 -0.62
7 -0.55
8 -0.49
9 0.91

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 1 acceptor
1 10 cation
1 10 donor
1 2 acceptor
1 3 acceptor
1 3 anion
1 4 acceptor
1 6 acceptor
1 7 donor
1 8 donor
6 11 12 13 14 15 16 rings
6 5 6 11 12 17 18 rings
6 7 8 17 18 19 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
59

> <PUBCHEM_CONFORMER_ID>
00F7200900000001

> <PUBCHEM_MMFF94_ENERGY>
76.7601

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.174

> <PUBCHEM_SHAPE_FINGERPRINT>
10090160 65 18118114999048709087
10608611 8 18410291397958026637
10616163 171 18412827997158435919
10967382 1 18338799017157332420
10980938 120 18412545426890977784
11471102 20 18338231677858247412
11578080 2 17241873303559901924
13140716 1 18266457611954811217
14178342 30 18339066091588975424
14223421 5 18410575076226183717
14289901 80 18411136939737599649
14790565 3 17977674425983679540
14866123 147 16542715617513869234
15042514 8 17183900269123064690
15196674 1 18410855490246070149
15442244 35 18266740177679187033
15536298 74 18341895207789532500
16945 1 18338517559360620869
17492 89 18411982429973309599
18186145 218 18041280946322124775
19591789 44 18339924917396542982
200 152 18201718500618895977
20510252 161 18343305902836079121
20645477 70 18412544327231852070
20691752 17 17458067023359762473
21267235 1 18411145748451883230
21421861 104 18187640267405087690
21501502 16 18410855430353651529
21709351 56 18408879638208075396
221490 88 18410019814201178498
2334 1 18410854347926843435
23366157 5 18113902628653841640
23463225 33 18410573946597069741
23558518 356 18261118452589654641
23559900 14 18198339559536872542
2748010 2 18337952294446077541
2871803 45 18336825389596073823
335352 9 17978510836820439165
33824 294 18337389447725066434
34934 24 18339073779432533772
350125 39 18410858775869710321
4214541 1 18410856529902436389
4280585 95 17838348380658084270
474 4 17823139093565516684
474229 33 18193838369349277288
5104073 3 18410856576941362273
6138700 20 18410300182204903134
7364860 26 18341896273210200460
9709674 26 18409736157465685371

> <PUBCHEM_SHAPE_MULTIPOLES>
378.81
8.38
2.94
0.67
4.3
0.46
0
-0.13
0
-1.42
0
-0.23
0.23
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
849.741

> <PUBCHEM_SHAPE_VOLUME>
198.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$