20307
-OEChem-10221923113D
18 17 0 0 0 0 0 0 0999 V2000
-4.0931 -0.3325 -0.1342 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1805 0.3583 -0.3246 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8107 0.5748 0.2492 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8214 -0.9040 0.2307 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6891 0.0887 -0.3032 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6269 0.3075 0.2546 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7396 -0.1826 -0.3054 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0423 0.0898 0.3329 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1294 0.2890 -1.4178 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8058 1.2287 -0.0957 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7583 1.1503 1.1707 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2350 -1.7935 -0.0229 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9127 -0.8549 1.3211 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8254 -1.0321 -0.1866 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7543 -0.4943 -1.2186 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6849 0.8970 1.1664 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7330 -0.7754 -1.2129 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0185 0.6950 1.2544 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 2 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 9 1 0 0 0 0
2 10 1 0 0 0 0
3 5 2 3 0 0 0
3 11 1 0 0 0 0
4 12 1 0 0 0 0
4 13 1 0 0 0 0
4 14 1 0 0 0 0
5 6 1 0 0 0 0
5 15 1 0 0 0 0
6 7 2 3 0 0 0
6 16 1 0 0 0 0
7 8 1 0 0 0 0
7 17 1 0 0 0 0
8 18 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
20307
> <PUBCHEM_CONFORMER_RMSD>
0.6
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2
5
4
6
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.57
11 0.15
15 0.15
16 0.15
17 0.15
18 0.06
2 0.14
3 -0.29
5 -0.15
6 -0.15
7 -0.14
8 0.5
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3
> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
1 4 hydrophobe
> <PUBCHEM_HEAVY_ATOM_COUNT>
8
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0
> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0
> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
2
> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0
> <PUBCHEM_COMPONENT_COUNT>
1
> <PUBCHEM_CACTVS_TAUTO_COUNT>
1
> <PUBCHEM_CONFORMER_ID>
00004F5300000001
> <PUBCHEM_MMFF94_ENERGY>
2.7422
> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148
> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 10303814280509152747
12932764 1 15574984121949477585
14325111 11 18410293631177054976
177051 138 18201721721839197238
190213 19 17458064875881395653
21293036 1 14634874145445211830
22485316 2 18335416885109786818
5460574 1 9367351426718119701
> <PUBCHEM_SHAPE_MULTIPOLES>
158.77
7.47
0.8
0.68
1.44
0.05
0
1.54
0.13
-0.48
0.03
-0.05
-0.01
-0.16
> <PUBCHEM_SHAPE_SELFOVERLAP>
290.752
> <PUBCHEM_SHAPE_VOLUME>
100.5
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$