11129
-OEChem-10012103333D
26 27 0 1 0 0 0 0 0999 V2000
-1.4861 0.2164 0.1531 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8324 -1.0846 -0.2478 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6410 0.1576 -1.0887 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2965 -1.6226 0.5867 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7064 0.8216 -1.1455 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0039 0.9877 1.3357 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9636 0.3117 -0.0363 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6683 -1.1913 0.0660 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7089 0.2994 -0.1461 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5468 1.1040 0.5228 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4539 -1.8737 -0.6543 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1480 0.2072 -2.0460 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2540 -2.7190 0.5567 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1781 -1.3636 1.6445 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5753 1.9061 -1.0484 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1207 0.6483 -2.1472 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0823 2.0628 1.1367 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6391 0.7740 2.2038 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0150 0.7941 1.6640 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3068 -0.2303 -0.9249 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4915 -0.1073 0.8272 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2712 1.3569 -0.1500 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8768 -1.6875 -0.8904 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4435 -1.5215 0.7674 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5469 2.1764 0.3600 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2501 0.7079 1.2475 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 6 1 0 0 0 0
1 7 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 11 1 0 0 0 0
3 5 1 0 0 0 0
3 12 1 0 0 0 0
4 8 1 0 0 0 0
4 13 1 0 0 0 0
4 14 1 0 0 0 0
5 9 1 0 0 0 0
5 15 1 0 0 0 0
5 16 1 0 0 0 0
6 17 1 0 0 0 0
6 18 1 0 0 0 0
6 19 1 0 0 0 0
7 20 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
8 9 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 10 2 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
11129
> <PUBCHEM_CONFORMER_RMSD>
0.4
> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
4
1
5
3
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.19
10 -0.3
11 0.1
12 0.1
2 -0.19
25 0.15
26 0.15
3 -0.19
4 0.09
5 0.23
6 0.09
7 0.09
8 0.14
9 -0.28
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.8
> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
3 1 6 7 hydrophobe
7 1 2 3 4 5 8 9 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
10
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2
> <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>
00002B7900000002
> <PUBCHEM_MMFF94_ENERGY>
26.0484
> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148
> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 17312828173313455531
12423570 1 16964009092790930839
13024252 1 13769020863253764864
15557651 10 15267335206509810275
15775835 57 18200324233606629065
16945 1 18262236737007772055
20653085 51 16844751818510128000
21040471 1 18261401095254183366
21922407 69 18059563659743822123
23235685 24 18335136535620249060
2748010 2 17824812356693694310
29004967 10 17530970159045660557
369184 2 18271520991601831400
5084963 1 18335996276134609887
> <PUBCHEM_SHAPE_MULTIPOLES>
205.8
3.2
1.45
1.12
0.46
0.43
-0.01
-0.85
0.34
-0.46
0.25
0.09
-0.27
-0.11
> <PUBCHEM_SHAPE_SELFOVERLAP>
422.003
> <PUBCHEM_SHAPE_VOLUME>
120.5
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$