24979502
  -OEChem-04262407193D

 38 40  0     0  0  0  0  0  0999 V2000
   -9.2193   -0.2383   -0.4002 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9348    1.6641   -1.1603 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1228   -2.4364   -1.2316 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.8155   -2.5332    0.9399 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9112    0.5154    1.6803 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1645    0.4869    0.1550 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1471   -0.4358   -0.2071 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6991   -1.9444   -0.1600 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.5107   -0.4553   -0.3838 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8539   -0.6632    0.2005 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2225    1.1492    0.4736 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7921    0.5083   -0.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0634   -0.6710   -0.1933 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0313    0.6154   -0.4238 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6830   -0.6174   -0.3862 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1404    1.7411   -0.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7601    1.7945   -0.2683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4392    0.6733   -0.6293 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9851    1.5593    0.3183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7797   -0.0255    0.3672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3483    0.0437    0.6149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6702   -0.0966    1.4387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2624   -0.0203   -0.9415 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0933   -0.2079    0.3952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0431   -0.1625    1.2014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6352   -0.0862   -1.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5256   -0.1573   -0.1074 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1415   -1.5486   -0.5327 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6486    2.6923    0.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2684    2.7637   -0.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7510   -1.2370    0.2716 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6870    2.5980    0.3226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8343   -0.8985   -1.2366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3142   -0.1062    2.4656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6047    0.0616   -1.8019 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9285   -0.8865    0.4822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7252   -0.2185    2.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9978   -0.0752   -2.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2 18  2  0  0  0  0
  3  8  1  0  0  0  0
  4  8  2  0  0  0  0
  5 21  2  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  1  0  0  0  0
  7 18  1  0  0  0  0
  7 31  1  0  0  0  0
  8 13  1  0  0  0  0
  9 21  1  0  0  0  0
  9 33  1  0  0  0  0
 10 24  2  0  0  0  0
 11 19  2  0  0  0  0
 11 24  1  0  0  0  0
 12 13  2  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  2  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 28  1  0  0  0  0
 16 17  2  0  0  0  0
 16 29  1  0  0  0  0
 17 30  1  0  0  0  0
 19 32  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 22 25  1  0  0  0  0
 22 34  1  0  0  0  0
 23 26  2  0  0  0  0
 23 35  1  0  0  0  0
 24 36  1  0  0  0  0
 25 27  2  0  0  0  0
 25 37  1  0  0  0  0
 26 27  1  0  0  0  0
 26 38  1  0  0  0  0
M  CHG  2   3  -1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
24979502

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
18
4
15
8
14
6
10
5
11
13
12
17
9
1
2
7
16

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
38
1 -0.18
10 -0.71
11 -0.57
12 -0.02
13 0.13
14 0.09
15 -0.15
16 -0.15
17 -0.15
18 0.54
19 0.04
2 -0.57
20 0.09
21 0.54
22 -0.15
23 -0.15
24 0.37
25 -0.15
26 -0.15
27 0.18
28 0.15
29 0.15
3 -0.52
30 0.15
31 0.37
32 0.15
33 0.37
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
4 -0.52
5 -0.57
6 0.59
7 -0.43
8 0.91
9 -0.43

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 2 acceptor
1 3 acceptor
1 3 anion
1 4 acceptor
1 5 acceptor
1 7 donor
1 9 donor
3 10 11 24 cation
3 6 11 19 cation
5 6 10 11 19 24 rings
6 12 13 14 15 16 17 rings
6 20 22 23 25 26 27 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
4

> <PUBCHEM_CONFORMER_ID>
017D282E00000003

> <PUBCHEM_MMFF94_ENERGY>
85.6644

> <PUBCHEM_FEATURE_SELFOVERLAP>
65.259

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18114176480496670944
10162869 55 18342730867197588639
10299344 5 17632577153939679679
106641 1 16773793718661592088
11315181 36 17489870458562318195
11719270 70 17821728334464005762
11724838 91 17918274268328133839
12236239 1 17632860823591833484
12516196 113 18408604755874307829
13073987 5 18336827485709127125
13533116 47 17989207010268202539
13685833 64 18186803573732358505
13885169 127 16732977614104004485
13914758 101 18338237069055235705
14170010 4 18408604777480961140
14251764 18 17917993884521133389
14251764 46 16081084891813938585
14849402 71 17702942672782274984
15183329 4 18341891896812592763
15419008 47 17676479558521938197
15510794 2 17967253122843987755
1577012 14 17703516510988506555
15840311 113 17489586805795212904
16120349 18 18341327885327665552
20771845 140 16773509985524172862
21267235 1 18410013196679682494
21623969 137 18333732407753096590
22224240 67 18342735247916615090
23559900 14 18338794649619172257
3633792 109 18411136905778748761
4073 2 18115591581472430555
4325135 7 15841552990222676217
4340502 62 18113336419073866194
5104073 3 18264487287070727832
5758199 1 18060136574654197576
59755656 215 17312819360510205819
59755656 520 12607399975541256957

> <PUBCHEM_SHAPE_MULTIPOLES>
504.15
24.8
1.66
1.1
24.59
0.57
0.15
1.31
2.31
-3.65
-0.17
1.42
0.06
0.3

> <PUBCHEM_SHAPE_SELFOVERLAP>
1095.572

> <PUBCHEM_SHAPE_VOLUME>
276.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$