7456
-OEChem-09042104433D
19 19 0 0 0 0 0 0 0999 V2000
-2.4002 -0.8394 -0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8165 -0.3105 -0.0014 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3204 1.4612 0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3041 0.1886 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5334 1.3039 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2429 -1.0946 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9181 1.1361 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6277 -1.2625 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4654 -0.1470 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7479 0.3633 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8313 -0.7992 -0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1278 2.3123 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3698 -1.9917 0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5600 2.0131 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0486 -2.2643 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2008 -1.8280 -0.0019 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1933 -0.2939 -0.9017 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1950 -0.2941 0.8982 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2399 0.5652 -0.0019 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 11 1 0 0 0 0
2 9 1 0 0 0 0
2 19 1 0 0 0 0
3 10 2 0 0 0 0
4 5 2 0 0 0 0
4 6 1 0 0 0 0
4 10 1 0 0 0 0
5 7 1 0 0 0 0
5 12 1 0 0 0 0
6 8 2 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 9 1 0 0 0 0
8 15 1 0 0 0 0
11 16 1 0 0 0 0
11 17 1 0 0 0 0
11 18 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
7456
> <PUBCHEM_CONFORMER_RMSD>
0.4
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.43
10 0.63
11 0.28
12 0.15
13 0.15
14 0.15
15 0.15
19 0.45
2 -0.53
3 -0.57
4 0.09
5 -0.15
6 -0.15
7 -0.15
8 -0.15
9 0.08
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2
> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 donor
1 3 acceptor
6 4 5 6 7 8 9 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
11
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0
> <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>
3
> <PUBCHEM_CONFORMER_ID>
00001D2000000001
> <PUBCHEM_MMFF94_ENERGY>
29.8116
> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223
> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18411970360745104912
11062470 55 12757144688567038855
12032990 46 18341056237631435822
12897270 3 18408882958048716823
12932764 1 17203598285615475685
14325111 11 18410573989647086368
16945 1 18410575123349491558
20201158 50 18407760343723654219
21040471 1 18338516455954874464
21501925 9 18336816550737975626
23402655 69 18196357144805180421
23552423 10 18261396619782066821
2748010 2 18267866077538628462
5084963 1 18342459265585943072
528886 8 18339073792074810200
8809292 202 18115030826147220139
> <PUBCHEM_SHAPE_MULTIPOLES>
208.77
5.42
1.45
0.59
1.8
0.18
0
-1.06
0
0.05
0
-0.01
0
0
> <PUBCHEM_SHAPE_SELFOVERLAP>
435.192
> <PUBCHEM_SHAPE_VOLUME>
119.7
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$