931
-OEChem-09042102233D
18 19 0 0 0 0 0 0 0999 V2000
0.0000 -0.7076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.7076 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2250 -1.3944 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2250 1.3944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2250 -1.3943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2250 1.3943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4327 -0.6958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4327 0.6959 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4327 -0.6958 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4327 0.6958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2489 -2.4822 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2489 2.4821 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2489 -2.4822 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2490 2.4821 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3733 -1.2390 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3732 1.2391 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3733 -1.2390 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3732 1.2390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 2 0 0 0 0
1 5 1 0 0 0 0
2 4 2 0 0 0 0
2 6 1 0 0 0 0
3 7 1 0 0 0 0
3 11 1 0 0 0 0
4 8 1 0 0 0 0
4 12 1 0 0 0 0
5 9 2 0 0 0 0
5 13 1 0 0 0 0
6 10 2 0 0 0 0
6 14 1 0 0 0 0
7 8 2 0 0 0 0
7 15 1 0 0 0 0
8 16 1 0 0 0 0
9 10 1 0 0 0 0
9 17 1 0 0 0 0
10 18 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
931
> <PUBCHEM_CONFORMER_RMSD>
0.4
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
10 -0.15
11 0.15
12 0.15
13 0.15
14 0.15
15 0.15
16 0.15
17 0.15
18 0.15
3 -0.15
4 -0.15
5 -0.15
6 -0.15
7 -0.15
8 -0.15
9 -0.15
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0
> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
6 1 2 3 4 7 8 rings
6 1 2 5 6 9 10 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
10
> <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>
1
> <PUBCHEM_CONFORMER_ID>
000003A300000001
> <PUBCHEM_MMFF94_ENERGY>
28.5311
> <PUBCHEM_FEATURE_SELFOVERLAP>
10.175
> <PUBCHEM_SHAPE_FINGERPRINT>
12524768 44 18340491058225958599
12897270 3 18410574010921268037
14325111 11 18410856563940291457
16945 1 18410855464423129094
17844478 74 18041292023232717737
18185500 45 18410572898530038990
193761 8 15744725198010753354
19973954 147 18410858758663129568
21040471 1 18410856551187082980
23402655 69 18268695144457267421
23552423 10 18261113001695881230
241688 4 18335701589901995256
2748010 2 18338517542164758716
29004967 10 18335143115262090410
369184 2 18410853261226238595
5084963 1 18343865515182692585
528886 8 18411132545664133339
> <PUBCHEM_SHAPE_MULTIPOLES>
205.8
3.58
1.69
0.62
0
0
0
0
0
0
0
0
0
0
> <PUBCHEM_SHAPE_SELFOVERLAP>
452.568
> <PUBCHEM_SHAPE_VOLUME>
103
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$