8680
-OEChem-10101915473D
24 24 0 1 0 0 0 0 0999 V2000
1.4771 -0.6514 0.1311 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4119 0.5482 -0.1257 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0042 -0.2877 0.0549 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7988 -1.7943 -0.8396 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2690 1.6515 0.9157 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4019 0.6779 -0.8455 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8890 -0.9323 0.8885 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7544 1.0122 -0.9151 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2415 -0.5982 0.8188 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6741 0.3741 -0.0830 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6898 -1.0121 1.1473 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3060 0.9615 -1.1343 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4481 0.1872 -0.0725 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6208 -1.4977 -1.8795 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8472 -2.0980 -0.7491 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1779 -2.6733 -0.6339 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0287 2.4221 0.7478 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2916 2.1394 0.8724 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4118 1.2565 1.9267 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2738 1.1779 -1.5290 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5617 -1.6918 1.5921 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0928 1.7645 -1.6216 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9579 -1.0956 1.4660 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7274 0.6331 -0.1384 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 1 0 0 0 0
1 4 1 0 0 0 0
1 11 1 0 0 0 0
2 5 1 0 0 0 0
2 12 1 0 0 0 0
2 13 1 0 0 0 0
3 6 2 0 0 0 0
3 7 1 0 0 0 0
4 14 1 0 0 0 0
4 15 1 0 0 0 0
4 16 1 0 0 0 0
5 17 1 0 0 0 0
5 18 1 0 0 0 0
5 19 1 0 0 0 0
6 8 1 0 0 0 0
6 20 1 0 0 0 0
7 9 2 0 0 0 0
7 21 1 0 0 0 0
8 10 2 0 0 0 0
8 22 1 0 0 0 0
9 10 1 0 0 0 0
9 23 1 0 0 0 0
10 24 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
8680
> <PUBCHEM_CONFORMER_RMSD>
0.4
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
4
3
2
7
5
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 0.14
10 -0.15
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
3 -0.14
6 -0.15
7 -0.15
8 -0.15
9 -0.15
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2
> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 4 hydrophobe
1 5 hydrophobe
6 3 6 7 8 9 10 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
10
> <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>
1
> <PUBCHEM_CONFORMER_ID>
000021E800000001
> <PUBCHEM_MMFF94_ENERGY>
22.7819
> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223
> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 17822013159187808513
12326174 3 17775294824461663438
12423570 1 11057866523196522419
12524768 44 18334576823924404503
12932741 1 18334577897592369063
12932764 1 18411987957215774823
13839132 238 18187359883387038444
15219456 202 18408606946275739830
15310529 11 17561361768881764993
16945 1 18341333370042561385
18380122 1 18263649617912863203
19973954 147 18339081488550956304
20201158 50 18337953389821188294
20645464 45 18261106365886948009
20653085 51 18057323886297618609
20711978 78 18272653411422023462
21040471 1 17314508119706501943
23211744 41 18335132133109972282
23552423 10 17095532742372419995
2748010 2 18113902628537907687
29004967 10 18201439116932692266
369184 2 15430025591375579053
5084963 1 17895764980184562399
> <PUBCHEM_SHAPE_MULTIPOLES>
205.8
3.88
1.58
1.08
0.18
0.1
0.01
-0.66
0.28
-0.94
-0.05
0.07
-0.03
0.96
> <PUBCHEM_SHAPE_SELFOVERLAP>
414.178
> <PUBCHEM_SHAPE_VOLUME>
118.2
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$