166768
-OEChem-10181902583D
18 18 0 1 0 0 0 0 0999 V2000
-2.1977 1.0594 1.3521 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7200 -0.5039 -0.0437 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2688 -1.3168 -0.8264 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3355 0.3790 0.0074 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7924 0.6962 0.0254 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5406 1.1674 -0.7385 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1510 -0.7062 0.7363 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9034 0.8706 -0.7555 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5139 -1.0031 0.7194 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3901 -0.2146 -0.0266 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6245 -0.4280 -0.4500 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9942 1.5687 -0.6077 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1776 2.0164 -1.3116 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5157 -1.3281 1.3281 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5756 1.4924 -1.3406 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8873 -1.8489 1.2903 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1257 1.3478 1.3067 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1759 0.1428 -0.6094 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 17 1 0 0 0 0
2 10 1 0 0 0 0
2 18 1 0 0 0 0
3 11 3 0 0 0 0
4 5 1 0 0 0 0
4 6 2 0 0 0 0
4 7 1 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
6 8 1 0 0 0 0
6 13 1 0 0 0 0
7 9 2 0 0 0 0
7 14 1 0 0 0 0
8 10 2 0 0 0 0
8 15 1 0 0 0 0
9 10 1 0 0 0 0
9 16 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
166768
> <PUBCHEM_CONFORMER_RMSD>
0.4
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
4
2
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.68
10 0.08
11 0.36
13 0.15
14 0.15
15 0.15
16 0.15
17 0.4
18 0.45
2 -0.53
3 -0.56
4 -0.14
5 0.62
6 -0.15
7 -0.15
8 -0.15
9 -0.15
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1
> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
1 2 donor
1 3 acceptor
6 4 6 7 8 9 10 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
11
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1
> <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>
2
> <PUBCHEM_CONFORMER_ID>
00028B7000000001
> <PUBCHEM_MMFF94_ENERGY>
21.4907
> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371
> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 16486971825716392437
11206711 2 17531244994277238788
11769659 78 18201432541533142494
124424 183 15719382932823308872
12897270 3 17749380499172858095
12932764 1 18336830796896784288
14128692 85 18339072787194829263
14993402 34 18260264157471411062
16945 1 17748832903732736112
19026448 4 17131833136496772848
20201158 50 17095520673487619666
21293036 1 17675923222363776118
23402655 69 17677315127276237749
2748010 2 17534363389795153210
29004967 10 17386017121814139480
5084963 1 18335698359991558436
> <PUBCHEM_SHAPE_MULTIPOLES>
209.66
4.87
1.27
0.99
0.14
0.05
-0.17
-1.13
0.92
-0.09
0.06
0.64
0.03
-0.71
> <PUBCHEM_SHAPE_SELFOVERLAP>
436.276
> <PUBCHEM_SHAPE_VOLUME>
117.7
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$