90428
-OEChem-10081917183D
20 19 0 1 0 0 0 0 0999 V2000
0.2325 -1.5506 0.7315 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4387 1.1008 -1.1598 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3535 -0.8666 -0.9167 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4820 0.3608 0.5927 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8092 0.8405 1.0977 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0270 -0.6616 -0.3674 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1670 0.2505 -0.0464 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3305 0.0887 -0.6750 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4316 -0.5474 0.2764 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7666 0.9850 0.4669 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2104 -1.2912 -1.2337 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9551 0.8976 0.8113 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2272 0.7107 -1.5695 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2893 -1.2066 1.1371 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7575 -1.1475 -0.5795 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3897 -1.0148 1.5274 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0974 1.8318 0.6929 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6390 0.5346 -1.9247 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3916 -1.4643 -0.1503 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6004 0.9473 -0.1741 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 16 1 0 0 0 0
2 7 1 0 0 0 0
2 18 1 0 0 0 0
3 8 1 0 0 0 0
3 19 1 0 0 0 0
4 9 1 0 0 0 0
4 20 1 0 0 0 0
5 10 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
9 14 1 0 0 0 0
9 15 1 0 0 0 0
10 17 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
90428
> <PUBCHEM_CONFORMER_RMSD>
0.6
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
14
15
16
8
9
10
17
12
3
11
5
4
13
6
2
7
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.68
10 0.45
16 0.4
17 0.06
18 0.4
19 0.4
2 -0.68
20 0.4
3 -0.68
4 -0.68
5 -0.57
6 0.28
7 0.28
8 0.34
9 0.28
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4
> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
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
> <PUBCHEM_HEAVY_ATOM_COUNT>
10
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3
> <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>
5
> <PUBCHEM_CONFORMER_ID>
0001613C00000001
> <PUBCHEM_MMFF94_ENERGY>
14.2725
> <PUBCHEM_FEATURE_SELFOVERLAP>
45.699
> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18041287655219225137
12932764 1 18409729526172999263
14325111 11 17989490744603010439
14390081 3 18131636686010623521
15310529 11 16487257694344400655
20653085 51 16485849318907833264
21040471 1 18186521003359860286
23235685 24 18201434839377517168
29004967 10 17560530503536496238
5084963 1 18334870384844075702
> <PUBCHEM_SHAPE_MULTIPOLES>
176.45
4.29
1.2
1.02
1.57
0.15
-0.08
-0.87
0.9
-0.34
0.09
-0.2
-0.08
0.55
> <PUBCHEM_SHAPE_SELFOVERLAP>
331.505
> <PUBCHEM_SHAPE_VOLUME>
109
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$