440967
-OEChem-09042107433D
26 27 0 1 0 0 0 0 0999 V2000
-1.1188 0.3259 -0.1676 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7960 -1.1903 0.0178 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0232 0.5574 0.8728 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4594 -0.8001 1.4902 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4211 -1.6347 -0.8102 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3712 0.4529 0.2262 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6974 -0.8920 -0.3698 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7821 0.8484 -1.5610 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5194 0.8037 0.1546 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1628 1.5288 0.1471 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6495 -1.8655 -0.1023 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0959 1.4229 1.5328 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2954 -1.4106 1.9963 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3204 -0.7246 2.1641 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2375 -1.5257 -1.8846 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5841 -2.7092 -0.6563 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3890 -0.8092 -1.2157 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2059 -1.4891 0.3981 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2127 0.6350 -1.9546 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4911 0.4490 -2.2973 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8792 1.9414 -1.5883 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5748 1.8982 0.1526 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2448 0.4280 -0.5759 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8601 0.4714 1.1399 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8676 2.4844 0.5670 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1288 1.4746 -0.3436 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 8 1 0 0 0 0
1 9 1 0 0 0 0
2 4 1 0 0 0 0
2 5 1 0 0 0 0
2 11 1 0 0 0 0
3 4 1 0 0 0 0
3 6 1 0 0 0 0
3 12 1 0 0 0 0
4 13 1 0 0 0 0
4 14 1 0 0 0 0
5 7 1 0 0 0 0
5 15 1 0 0 0 0
5 16 1 0 0 0 0
6 7 1 0 0 0 0
6 10 2 0 0 0 0
7 17 1 0 0 0 0
7 18 1 0 0 0 0
8 19 1 0 0 0 0
8 20 1 0 0 0 0
8 21 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
440967
> <PUBCHEM_CONFORMER_RMSD>
0.4
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
10 -0.3
25 0.15
26 0.15
3 0.12
6 -0.25
7 0.14
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.8
> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
3 1 8 9 hydrophobe
7 1 2 3 4 5 6 7 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
10
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2
> <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>
0006BA8700000001
> <PUBCHEM_MMFF94_ENERGY>
38.3096
> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148
> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 10363399877903759779
13024252 1 15359632718208809232
137420 1 8885986829500136751
15557651 10 17823988826721395789
16945 1 18269280058176750307
21040471 1 18200868586414559272
23211744 41 18114170913406425053
241688 4 17190674377072078338
29004967 10 17984703311861599179
369184 2 16445572000253118080
5084963 1 17677338186317280893
528886 8 18130216069331335936
68250623 7 18335126626930529707
> <PUBCHEM_SHAPE_MULTIPOLES>
205.8
2.48
1.6
1.25
0.08
0.23
-0.04
-1.02
0
-0.41
-0.19
0.24
0.04
0.31
> <PUBCHEM_SHAPE_SELFOVERLAP>
430.464
> <PUBCHEM_SHAPE_VOLUME>
119.6
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$