65124
-OEChem-09032120113D
26 26 0 1 0 0 0 0 0999 V2000
3.5698 1.0506 -0.6795 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0031 -1.3565 -1.4052 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6497 -1.7122 0.1140 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9440 -2.4451 0.6559 O 0 5 0 0 0 0 0 0 0 0 0 0
3.6817 -1.3552 -0.1263 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1432 0.9871 0.1514 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4828 -1.3926 0.2386 N 0 3 0 0 0 0 0 0 0 0 0 0
-1.8293 0.8857 0.9582 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7924 0.5473 -0.1904 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3831 0.9221 0.5207 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3733 -0.2366 0.5806 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1568 2.1145 0.0684 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7080 -0.2018 0.1766 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4914 2.1493 -0.3357 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2671 0.9912 -0.2815 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8740 -0.9479 -0.4460 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9438 0.1721 1.7857 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0751 1.8679 1.3859 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5082 1.0492 -1.1225 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0877 -1.1512 0.9446 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4398 3.0208 0.0202 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9134 3.0859 -0.6906 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1489 1.9976 0.2876 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4222 0.5854 1.0463 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7750 1.9582 -0.9625 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0704 -2.3205 -1.5734 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 25 1 0 0 0 0
2 16 1 0 0 0 0
2 26 1 0 0 0 0
3 16 2 0 0 0 0
4 7 1 0 0 0 0
5 7 2 0 0 0 0
6 9 1 0 0 0 0
6 23 1 0 0 0 0
6 24 1 0 0 0 0
7 13 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 17 1 0 0 0 0
8 18 1 0 0 0 0
9 16 1 0 0 0 0
9 19 1 0 0 0 0
10 11 2 0 0 0 0
10 12 1 0 0 0 0
11 13 1 0 0 0 0
11 20 1 0 0 0 0
12 14 2 0 0 0 0
12 21 1 0 0 0 0
13 15 2 0 0 0 0
14 15 1 0 0 0 0
14 22 1 0 0 0 0
M CHG 2 4 -1 7 1
M END
> <PUBCHEM_COMPOUND_CID>
65124
> <PUBCHEM_CONFORMER_RMSD>
0.6
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
12
7
9
6
14
2
13
11
8
5
10
4
3
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.53
10 -0.14
11 -0.15
12 -0.15
13 0.13
14 -0.15
15 0.08
16 0.66
2 -0.65
20 0.15
21 0.15
22 0.15
23 0.36
24 0.36
25 0.45
26 0.5
3 -0.57
4 -0.52
5 -0.52
6 -0.99
7 0.91
8 0.14
9 0.33
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4
> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 4 anion
1 5 acceptor
1 6 cation
1 6 donor
3 2 3 16 anion
6 10 11 12 13 14 15 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
16
> <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>
0000FE6400000001
> <PUBCHEM_MMFF94_ENERGY>
39.9052
> <PUBCHEM_FEATURE_SELFOVERLAP>
50.886
> <PUBCHEM_SHAPE_FINGERPRINT>
11578080 2 18057860516222627920
11769659 78 18343016705201811977
11806522 49 18411138039565601840
12553582 1 18192708951685118178
14251717 144 18335420196851182488
14576447 43 18268989954494736687
14787075 74 17341803787982431120
15375462 189 18129107890897393755
15442244 35 18339361851405444041
15757776 16 18410854399593136100
15775835 57 18409173224823774877
16945 1 18265333000258822736
18186145 218 17530678810044586051
18619055 16 18411975832749957941
19422 9 18411703205542793251
20291156 8 18413670210000984343
20645476 183 18341896329039663351
20645477 70 18411419484150617367
21634736 98 18412267254944675438
221490 88 18262809586713351594
22445834 79 18341614862536744877
232386 152 17774996894964003628
23388829 49 18337389332087834712
23402539 116 18407757037099729716
23402655 69 18334861588704067877
23463225 33 18341331089589091511
23532345 88 18187083944802481540
23552423 10 18339357586587133137
23559900 14 17846779611812776240
23598291 2 18412549782119821125
2871803 45 18123463049808895847
34934 24 18337667516713590200
58051976 100 18411140264353678901
6338986 31 18117827807676463842
7364860 26 18271520996108087880
> <PUBCHEM_SHAPE_MULTIPOLES>
289.96
6.36
2.33
0.87
2.3
0.36
-0.06
1.68
-0.78
-0.87
0.01
0.21
0.08
-0.8
> <PUBCHEM_SHAPE_SELFOVERLAP>
607.169
> <PUBCHEM_SHAPE_VOLUME>
163.6
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$