4109
-OEChem-04051700503D
20 19 0 0 0 0 0 0 0999 V2000
3.3197 -0.0929 0.2665 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.5105 0.5986 -0.0244 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5325 -1.4498 0.2289 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7493 0.4929 -0.1194 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6577 -0.1557 0.1448 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7097 0.5982 0.0853 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6850 2.0893 -0.1369 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0731 -0.0855 -0.0979 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5908 -0.2377 0.0458 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0841 -1.7574 -0.3927 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2017 2.3050 -1.0946 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6876 2.5253 -0.1508 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1127 2.5659 0.6649 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6673 1.4948 -0.2629 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0330 -1.1665 0.0543 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5581 0.1375 -1.0513 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6366 0.3829 0.7126 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0456 -2.2773 -0.4127 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6912 -1.7125 -1.4121 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3959 -2.3272 0.2374 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 10 1 0 0 0 0
2 5 1 0 0 0 0
2 9 1 0 0 0 0
3 9 2 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
4 14 1 0 0 0 0
5 6 2 0 0 0 0
6 7 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
8 15 1 0 0 0 0
8 16 1 0 0 0 0
8 17 1 0 0 0 0
10 18 1 0 0 0 0
10 19 1 0 0 0 0
10 20 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
4109
> <PUBCHEM_CONFORMER_RMSD>
0.6
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
28
35
32
30
16
22
26
15
5
19
7
33
25
18
8
23
11
17
27
4
29
20
9
31
21
2
12
34
10
14
6
24
13
3
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.37
10 0.23
14 0.37
2 -0.09
3 -0.57
4 -0.73
5 -0.51
6 0.53
7 0.06
8 0.3
9 0.78
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4
> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 10 hydrophobe
1 3 acceptor
1 4 donor
1 5 acceptor
> <PUBCHEM_HEAVY_ATOM_COUNT>
10
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0
> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0
> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1
> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0
> <PUBCHEM_COMPONENT_COUNT>
1
> <PUBCHEM_CACTVS_TAUTO_COUNT>
2
> <PUBCHEM_CONFORMER_ID>
0000100D00000001
> <PUBCHEM_MMFF94_ENERGY>
12.6328
> <PUBCHEM_FEATURE_SELFOVERLAP>
20.313
> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 14405183975911442777
12932764 1 17559116690465090137
14251717 144 18341327816655577382
14252887 29 18341895156624562610
14325111 11 18409447029162747089
14648413 74 18263084486332495808
15477762 27 18412262843897133358
20201158 50 18410856551424700210
20645477 70 18411698794195032383
20871998 22 18269554936632417966
23552423 10 18263081170570081926
3248919 1 18265323074599697721
7364860 26 18341612676525381568
> <PUBCHEM_SHAPE_MULTIPOLES>
187.94
6.62
1.67
0.63
3.94
0.2
0
-1.42
0.21
-1.45
0.16
-0.14
-0.02
0.22
> <PUBCHEM_SHAPE_SELFOVERLAP>
335.891
> <PUBCHEM_SHAPE_VOLUME>
123.6
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$