5756839
  -OEChem-04252405393D

 40 42  0     0  0  0  0  0  0999 V2000
    6.1521   -1.4859   -0.8351 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0335    2.4911    0.5024 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1366   -3.8819   -1.0771 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.8086   -4.3782    1.0359 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8181    1.9238   -0.4122 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.8478    0.0501    0.1934 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2203    0.1897   -0.1158 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3404   -0.8784   -0.2494 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2246    1.7552    0.6471 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0180    1.1502    0.6212 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4781   -3.7758   -0.0141 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.3260    1.1002   -0.2054 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7942    1.2684   -0.1020 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.1358   -0.4732    0.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9444   -1.3255    0.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2005    0.9699    0.3728 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6228    1.3776    0.2763 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1970   -1.4586   -1.1403 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5579   -2.0043    1.1853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9372   -2.2704   -1.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5762   -2.8162    1.1710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3238   -2.9493    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1417    1.8616    0.2761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3831    1.2184    0.2573 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5387   -0.0085   -0.3667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0636    3.2187   -0.0510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5354    1.9257   -0.0855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2158    3.9260   -0.3937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4517    3.2796   -0.4108 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4891   -0.9330   -2.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1335   -1.9066    2.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4959   -2.3491   -2.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8477   -3.3293    2.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1407    0.3608    1.2353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4263    0.1632    0.5179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1178    3.7542   -0.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1507    4.9801   -0.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3281    3.8626   -0.6825 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3263    1.0523   -0.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9638    2.0031    0.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  2  0  0  0  0
  2 17  2  0  0  0  0
  3 11  1  0  0  0  0
  4 11  2  0  0  0  0
  5 13  1  0  0  0  0
  6 13  2  0  0  0  0
  7  8  1  0  0  0  0
  7 17  1  0  0  0  0
  7 25  1  0  0  0  0
  8 14  2  0  0  0  0
  9 10  1  0  0  0  0
  9 16  2  0  0  0  0
 10 23  1  0  0  0  0
 10 34  1  0  0  0  0
 11 22  1  0  0  0  0
 12 25  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 27  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 18 20  1  0  0  0  0
 18 30  1  0  0  0  0
 19 21  2  0  0  0  0
 19 31  1  0  0  0  0
 20 22  2  0  0  0  0
 20 32  1  0  0  0  0
 21 22  1  0  0  0  0
 21 33  1  0  0  0  0
 23 24  2  0  0  0  0
 23 26  1  0  0  0  0
 24 27  1  0  0  0  0
 24 35  1  0  0  0  0
 26 28  2  0  0  0  0
 26 36  1  0  0  0  0
 27 29  2  0  0  0  0
 28 29  1  0  0  0  0
 28 37  1  0  0  0  0
 29 38  1  0  0  0  0
M  CHG  4   3  -1   5  -1  11   1  13   1
M  END
> <PUBCHEM_COMPOUND_CID>
5756839

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
40
1 -0.38
10 -0.46
11 0.91
12 -0.8
13 0.91
14 0.36
15 0.09
16 0.45
17 0.63
18 -0.15
19 -0.15
2 -0.57
20 -0.15
21 -0.15
22 0.13
23 0.1
24 -0.15
25 0.5
26 -0.15
27 0.13
28 -0.15
29 -0.15
3 -0.52
30 0.15
31 0.15
32 0.15
33 0.15
34 0.4
35 0.15
36 0.15
37 0.15
38 0.15
39 0.37
4 -0.52
40 0.37
5 -0.52
6 -0.52
7 -0.06
8 -0.51
9 -0.49

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
15
1 1 acceptor
1 10 donor
1 12 donor
1 2 acceptor
1 3 acceptor
1 3 anion
1 4 acceptor
1 5 acceptor
1 5 anion
1 6 acceptor
1 8 acceptor
1 9 acceptor
5 7 8 14 16 17 rings
6 15 18 19 20 21 22 rings
6 23 24 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>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
0057D7A700000001

> <PUBCHEM_MMFF94_ENERGY>
117.9682

> <PUBCHEM_FEATURE_SELFOVERLAP>
76.295

> <PUBCHEM_SHAPE_FINGERPRINT>
10050765 1 18338516456756974584
10119406 146 18267592304219696686
10411042 1 17977667833240229867
10688039 33 18120938574963416554
1100329 8 18337110167492708645
11488393 25 17556310470398162623
11991303 11 18186809049541627694
12293681 25 17630633166385698238
12293681 4 17684645815484534890
12422481 6 18055659414519000043
12645989 146 18055354892906599615
12788726 201 18046056323185438138
13402501 40 18412266125605724809
13540713 4 18130786807200214304
13690498 29 18198647578092124206
138480 1 16969420713076780627
14028597 1 17535156120393423130
140371 6 17542784660921531056
14790565 3 18121500150864542936
14866123 147 18408879612444007298
15042514 8 18338520845195069337
15131766 46 15649054957102882726
15927050 60 18338516314242897254
18681886 176 17833820582657232938
19591789 44 18339077064760891825
21133410 62 18115849868875453767
21133410 90 17130713971452326227
21307412 95 17842018602374938926
21344244 181 17845099471534467326
21641784 216 17974584781809761796
22393880 68 17978793406903345812
23516275 137 17059793113376003239
23559900 14 17473812932403705009
23576562 1 18188789339626259372
38695281 34 18121781629899220984
4058900 60 18049449140721868621
469060 322 16877931789233113423
5171179 24 17770773821152315889
5486654 2 18410576154400527837
59755656 520 18334292028969960750
7164475 11 18193842759217304132

> <PUBCHEM_SHAPE_MULTIPOLES>
536.44
11.36
5.5
0.95
9.88
3.72
0.01
-5.38
2.31
-6.75
-0.12
0.02
0.61
0.78

> <PUBCHEM_SHAPE_SELFOVERLAP>
1163.123

> <PUBCHEM_SHAPE_VOLUME>
294.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$