222285
-OEChem-09032120333D
18 17 0 1 0 0 0 0 0999 V2000
0.9400 -0.9642 -1.0741 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4427 -1.4335 0.4619 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9552 0.4937 0.0834 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7196 0.9795 -0.1324 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7569 -0.4595 0.2498 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7316 -0.1953 0.5195 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5975 0.8091 0.3772 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3557 0.7703 -0.4853 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1378 -1.2331 0.9267 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8575 0.1899 1.5383 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3007 1.5822 -0.3363 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5472 1.2206 1.3894 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8652 1.7461 -0.5000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3497 0.3529 -1.4968 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3845 -1.7578 -1.1607 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3796 -1.2397 0.6368 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9804 0.1220 -0.8150 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7347 1.3774 0.7548 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 15 1 0 0 0 0
2 6 1 0 0 0 0
2 16 1 0 0 0 0
3 7 1 0 0 0 0
3 17 1 0 0 0 0
4 8 1 0 0 0 0
4 18 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
8 13 1 0 0 0 0
8 14 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
222285
> <PUBCHEM_CONFORMER_RMSD>
0.6
> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
13
17
6
3
18
5
10
1
8
15
4
14
19
16
11
7
9
12
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.68
15 0.4
16 0.4
17 0.4
18 0.4
2 -0.68
3 -0.68
4 -0.68
5 0.28
6 0.28
7 0.28
8 0.28
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3
> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
> <PUBCHEM_HEAVY_ATOM_COUNT>
8
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2
> <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>
1
> <PUBCHEM_CONFORMER_ID>
0003644D00000002
> <PUBCHEM_MMFF94_ENERGY>
14.5103
> <PUBCHEM_FEATURE_SELFOVERLAP>
40.621
> <PUBCHEM_SHAPE_FINGERPRINT>
14390081 3 18341607118310134465
20096714 4 18262231127769998873
21040471 1 18114185172840019169
23235685 24 18412537691475880433
23552449 1 18263643029501674289
24536 1 17917156008925608626
29004967 10 17775014500214369530
5084963 1 18197221553763927032
> <PUBCHEM_SHAPE_MULTIPOLES>
141.16
3.36
1.22
0.81
0.52
0.19
0.11
-1.18
-0.01
-0.39
0.01
0.06
0.12
0.36
> <PUBCHEM_SHAPE_SELFOVERLAP>
256.459
> <PUBCHEM_SHAPE_VOLUME>
90.2
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$