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openeye.com 2012.11.26 91.408 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.475 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 102385 1 17762899174904034697 10670039 82 18263936453600097060 10906281 52 18058745700872004312 1100329 8 18339641260355296345 11646440 116 18131077051867186585 11796584 16 14405181785478512389 11991303 11 17967821586428387923 12236239 1 17676485082081143968 12597179 24 18272657848081731222 12616971 3 17095517440326688060 12925494 130 17841417439380495624 13052359 8 18335421326027336971 13140716 1 18265613362965701929 13533116 47 18130503025404163258 13583140 156 16660358190692774865 13617811 41 18335708225553121540 13726171 33 18048062914879864228 13911987 19 18261109677839880069 14790565 3 18410584967510447465 14840074 17 17822018622149092669 15131766 46 15938402475454075740 15183329 4 15985108491881796429 15849732 13 17676488346040004908 1601671 61 18333449845922787228 16752209 62 18264481974486540522 173720 79 18186513302615412858 18006028 8 9511461130178741443 1813 80 8286199474162369371 18608769 82 18341333405130735331 200 152 12823300091507774668 20554085 129 18059276709116553922 20771845 171 17822018570688839750 21033648 29 17559942385834103298 21033650 10 17344099353681862216 21236236 1 18338795732051235083 21344244 181 17703519825933912567 21781051 124 18187944879597942586 22122407 14 16588320374869197236 22182313 1 18268735894484881847 22224240 67 18410853270343707097 22956985 138 17755291275979065722 23536379 177 15770060514490044633 23559900 14 18271816744147008764 23569917 315 18410013221464289899 23569943 247 17558567806435592934 23576562 1 17969511596256370245 249057 3 18334298691418934292 25147074 1 18337372899095424811 3178227 256 18336840757585398705 335352 9 18411419519032419812 3472631 163 18262525909178106116 350125 39 18264213689464743403 3759504 43 18041001777574501779 404807 14 14831387509299144068 4073 2 17274533338790814558 4098825 35 15267069124985967753 4340502 62 18411698768467296647 5104073 3 18190452947873709512 5385378 56 18338238154875009099 5486654 2 18411702088814463965 57527295 17 16986060928790235062 5758199 1 18343305851644241489 58260988 647 16486149305277810910 59755656 215 18060422395599793935 59755656 520 18343576348067605335 6669772 16 18343585101274823686 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 499.55 15.44 2.33 1.32 2.92 3.18 -0.31 -8.49 -1.54 0.86 0.19 -1.08 -0.4 -0.27 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1088.797 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 267.5 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 5 13 10 15 12 9 18 8 11 16 7 14 6 17 1 3 2 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 25 1 -0.84 10 0.41 13 0.31 14 -0.15 15 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.31 20 -0.15 21 -0.14 22 -0.14 23 -0.15 24 0.14 25 0.14 3 -0.31 38 0.15 39 0.15 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 7 0.37 8 0.37 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 3 acceptor 3 1 2 10 cation 6 1 4 5 6 7 8 rings 6 11 12 14 15 17 18 rings 6 16 19 20 21 22 23 rings 6 2 3 10 11 12 13 rings 25 0 0 0 0 0 0 0 1 1