595094
-OEChem-03252308483D
39 41 0 1 0 0 0 0 0999 V2000
-0.3153 -0.5451 -0.2460 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1834 0.8451 0.4335 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2375 1.0709 -0.2011 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0777 -0.2034 0.2111 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9622 -1.2926 0.2727 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0465 -0.2174 -1.7594 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9327 0.9666 -1.7091 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3330 1.7963 -0.0139 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6775 -1.1540 -0.0183 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2059 0.8452 1.9798 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7215 1.1655 0.2062 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8316 -0.0084 1.5405 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1700 -0.6231 -0.7998 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8509 -0.2552 -0.3595 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8777 -2.3904 0.4632 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7125 2.0170 0.0713 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8344 -1.6751 1.2908 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1906 -2.1603 -0.3581 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9421 0.0718 -2.3177 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3856 -1.0765 -2.2852 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8087 0.8160 -2.3438 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4677 1.8829 -2.0859 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2754 2.0782 -1.0674 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2696 2.7430 0.5376 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3030 1.7368 2.3632 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2206 0.8669 2.3863 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2404 -0.0360 2.4401 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4808 1.8061 -0.2590 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9670 1.1502 1.2737 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6667 0.6898 1.4062 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2309 0.3982 2.3508 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2482 -0.9588 1.8939 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7871 -1.4333 -0.3927 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7608 -1.0050 -1.7399 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8338 0.2177 -1.0299 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9480 -0.1976 -1.4501 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7933 -0.6866 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0563 -3.0517 0.7133 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8799 -2.7787 0.6134 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 5 1 0 0 0 0
1 6 1 0 0 0 0
1 9 1 0 0 0 0
2 3 1 0 0 0 0
2 8 1 0 0 0 0
2 10 1 0 0 0 0
3 4 1 0 0 0 0
3 7 1 0 0 0 0
3 16 1 0 0 0 0
4 5 1 0 0 0 0
4 12 1 0 0 0 0
4 13 1 0 0 0 0
5 17 1 0 0 0 0
5 18 1 0 0 0 0
6 7 1 0 0 0 0
6 19 1 0 0 0 0
6 20 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
8 11 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 14 1 0 0 0 0
9 15 2 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 14 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
595094
> <PUBCHEM_CONFORMER_RMSD>
0.6
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
3
2
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 0.14
14 0.14
15 -0.3
38 0.15
39 0.15
9 -0.28
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4
> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
3 4 12 13 hydrophobe
6 1 2 8 9 11 14 rings
7 1 2 3 4 5 6 7 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
15
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3
> <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>
0009149600000001
> <PUBCHEM_MMFF94_ENERGY>
79.1241
> <PUBCHEM_FEATURE_SELFOVERLAP>
15.292
> <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 18263928902530177356
11578080 2 17316444522718356124
11769659 78 17969492878366815698
12423570 1 10425971624557242028
12491281 212 18114191782584009485
13024252 1 14057561177061834176
13172582 1 17895468137756824787
13380536 243 17968374546381895695
13538477 17 18259705609553278958
13581323 91 18409453565997457097
13898156 1 18042424541204096133
14115302 16 18261675973593709119
14128692 85 18116440417091154798
144361 1 18116170895029339398
14817 1 17615070755645802921
14993402 34 18041003890560767879
15001771 113 18188781663569757879
15219456 202 17418088806665345296
15557651 10 14620213218513606554
15852999 172 18200316489975402967
16945 1 18336259067993000809
22344851 262 18041852722159032701
23402539 116 18272357677686562205
23419403 2 17254223271323701452
23559900 14 18271807883392216926
2748010 2 18195803200864876103
369184 2 16773787100137860356
5084963 1 18201447921736942412
528886 8 18187081736951758334
53812654 72 18113886182738807718
63268167 104 17022619788375166709
77492 1 17748828505353883097
> <PUBCHEM_SHAPE_MULTIPOLES>
308.69
3.92
1.79
1.53
0.67
0.47
-0.04
0.52
-0.26
-1.09
-0.18
0.65
-0.31
0
> <PUBCHEM_SHAPE_SELFOVERLAP>
660.419
> <PUBCHEM_SHAPE_VOLUME>
173.5
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$