9576138
-OEChem-10111910593D
26 25 0 1 0 0 0 0 0999 V2000
-1.9768 1.7080 0.9297 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7981 2.0257 0.8035 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2871 0.0665 -0.8225 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2622 0.9192 -1.7232 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7954 -2.4916 0.1703 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3609 -1.0888 0.5448 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0771 -1.2335 0.0132 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2227 0.9773 -0.0383 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2218 0.7670 0.4630 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9642 -0.3195 -0.4167 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1229 0.0902 -0.5798 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1203 -1.3518 0.6987 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5233 -0.0687 -0.0428 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2071 1.6279 -0.9226 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2172 0.1770 1.3871 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4949 -0.7817 -1.2921 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7313 -0.8852 -0.8834 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1498 -1.6876 1.0725 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7116 -0.9660 1.5352 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5859 2.5952 1.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3333 2.3592 1.5893 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0533 0.8430 0.2875 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6908 -0.6964 -1.2695 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7421 0.4106 -2.3993 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7245 -2.2433 0.0297 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6784 -2.0076 0.5417 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 20 1 0 0 0 0
2 9 1 0 0 0 0
2 21 1 0 0 0 0
3 10 1 0 0 0 0
3 23 1 0 0 0 0
4 11 1 0 0 0 0
4 24 1 0 0 0 0
5 12 1 0 0 0 0
5 25 1 0 0 0 0
6 7 1 0 0 0 0
6 26 1 0 0 0 0
7 13 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 14 1 0 0 0 0
9 11 1 0 0 0 0
9 15 1 0 0 0 0
10 12 1 0 0 0 0
10 16 1 0 0 0 0
11 13 1 0 0 0 0
11 17 1 0 0 0 0
12 18 1 0 0 0 0
12 19 1 0 0 0 0
13 22 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
9576138
> <PUBCHEM_CONFORMER_RMSD>
0.6
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
37
26
39
4
41
30
27
44
13
32
3
23
7
46
34
22
42
17
43
2
36
20
25
24
16
31
19
35
28
40
14
10
9
38
18
45
15
47
33
12
11
21
5
48
6
8
29
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.68
10 0.28
11 0.34
12 0.28
13 0.33
2 -0.68
20 0.4
21 0.4
22 0.06
23 0.4
24 0.4
25 0.4
26 0.4
3 -0.68
4 -0.68
5 -0.68
6 -0.34
7 -0.51
8 0.28
9 0.28
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5
> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 anion
1 7 acceptor
> <PUBCHEM_HEAVY_ATOM_COUNT>
13
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4
> <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>
00921ECA00000001
> <PUBCHEM_MMFF94_ENERGY>
25.1563
> <PUBCHEM_FEATURE_SELFOVERLAP>
60.935
> <PUBCHEM_SHAPE_FINGERPRINT>
11769659 78 18260827133168236190
12716758 59 18261382386830173097
14115302 16 18333454248559541559
14128692 85 18187370943186035014
17834072 14 18341597257064937098
18186145 218 12685099176799596478
20201158 50 18412542093849026919
20653085 51 16732703865641486661
20711983 138 18412260675138998555
21061003 4 17275110530692226392
232386 152 18413114952444591222
23402539 116 18200862969019777717
23552423 10 17968660543990901603
23559900 14 18339351986429586962
5493415 88 18340763840320607610
75552 356 18340206293499419418
81228 2 17629221332677485056
9939556 21 17967541189582608973
> <PUBCHEM_SHAPE_MULTIPOLES>
227.34
5.63
1.97
1.03
3.4
0.38
0.24
3.36
-0.28
-0.91
-0.52
0.02
-0.3
-0.2
> <PUBCHEM_SHAPE_SELFOVERLAP>
431.523
> <PUBCHEM_SHAPE_VOLUME>
139.7
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$