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0.1388 1.3541 0.3953 0.9497 -1.1975 -0.4236 -0.3022 -0.5934 0.2357 0.1644 -0.9389 -0.4393 1.0801 0.5631 1.9177 1.3049 -0.3991 -0.5681 1.9981 0.2782 -0.2518 1.4527 -2.658 -2.8254 -2.5519 -1.1066 -1.7685 1.9832 0.9942 1.261 -1.8408 -0.4577 -1.5327 1.1972 -0.298 1.4084 1.1368 -0.4073 0.3348 -0.0343 -1.5056 -1.5508 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 040C7F7100000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 109.7229 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.701 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 18340769350842723951 10937287 8 17690561883995599632 1100329 8 18411140225947341225 12107183 9 17686335375064019842 12166972 35 17894911875489477228 12293681 160 18260816086823613467 12788726 201 18335975381271994803 12954195 1 18337393743030225834 13540713 4 17610614599124703499 13540713 5 18044648690562181746 13782708 43 17632858620865020006 14068700 675 18261109707788418092 14347332 77 18339920429472853342 14713325 29 18270965622423910726 14955137 171 18268429216829612143 15183329 4 17822292354465981890 15198563 99 18413110537123947893 15876981 60 18410300198319812045 15927050 60 17906458727572123786 16087824 20 18268147570961915089 16090146 7 17386304133616092330 17980427 23 17916044514972105819 18681886 176 18268985556533362226 19311894 1 18123755253956887488 20775438 99 17114361097425767735 20832881 197 18337110193736726879 21049683 271 18114460184350119543 21120745 212 18411982425340491905 21267235 1 18041000704365882379 21304303 172 18272655641180235697 21927370 108 18340223971732756779 23558518 356 18192159191602558518 23559900 14 18115022038865340486 23929065 36 18340471284702975968 283562 15 18335138661391904834 3298306 158 17545604916789550085 3552219 110 18115605827747147501 3610482 184 18045529455611005796 497634 4 18186801349234738054 5171179 24 17687189003297002035 532947 4 17906446985189311921 57527585 103 16952003619800961330 5969126 39 18344144795789798292 59755656 215 18333447647433139102 59755656 520 18120940495256896684 6004065 56 18124304175977440415 7808743 9 18124596375772494960 9980921 221 18265073361897847150 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 579.84 13.13 6.1 1.36 25.69 12.32 -0.28 -11.28 -4.49 -6.42 3.27 -0.63 -0.08 -0.64 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1221.48 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 327.6 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 2 20 22 4 10 23 16 18 21 19 9 7 15 12 24 8 14 6 3 11 13 1 5 17 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 31 1 -0.2 11 0.37 13 0.1 14 0.1 15 0.1 16 0.1 17 -0.15 18 -0.15 19 0.09 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.54 27 0.3 3 -0.81 4 -0.57 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.73 50 0.15 54 0.37 6 0.27 7 0.27 8 0.27 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 8.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 9 1 2 acceptor 1 3 cation 1 4 cation 1 5 donor 3 26 28 29 hydrophobe 5 3 7 8 9 10 rings 6 1 4 13 14 15 16 rings 6 13 15 17 19 20 22 rings 6 14 16 18 21 23 24 rings 29 1 1 0 0 0 0 0 1 2