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10 18115019702028760997 12107183 9 18126296242397459673 12107698 1 18341336578879270459 12660671 118 18129958826771574308 12988421 55 17908961538328515176 13140716 1 18122901195235431200 13383668 251 18338784710716708922 13540713 4 18042104510617544045 13673619 4 18041850497371761639 14068700 675 18199755751882874659 14363568 33 18411415108095751280 14444916 359 18193839469679063220 14565420 104 18269552921612456520 14739800 52 17632290237418656353 14790565 3 17978229688219759236 14849402 71 18412833494895773610 14955137 171 18198347256324372334 15347590 135 18116142291487081458 15420108 30 18057601164727544559 15775530 1 18042945636775123308 15927050 60 18053666051904801638 17980427 26 18199463458189305644 20028762 73 17259905646675991526 20511986 3 17988358282624689977 20642791 268 17844822390557206651 21033648 29 17748823039010379103 21049683 271 18261403221785241246 21639891 77 17973716979145199004 21927370 108 18126284143395978082 22182313 1 17822555162701843895 22223350 30 17896339058441394883 244849 19 17968641758210079567 3411729 13 18271812379326124999 4112364 45 15482373314294252098 4149490 64 18338242656934769595 4353968 344 8859065919536430456 5171179 24 18335976480899543293 5385378 56 18339079409828944225 552612 73 18187364285739320245 6086070 43 18268711615234743469 86090 222 17530969085362366714 9896288 288 17400077969200918314 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 681.86 14.86 6.03 1.65 26.16 4.81 0.77 -7.11 -6.55 -15.22 -1.65 1.24 0.36 1.19 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1491.568 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 373.8 Conformer RMSD 7 2012.11.26 1 Diverse Conformer ID List 6 2012.11.26 1 5 33 30 32 28 24 27 29 3 10 25 16 19 17 11 26 2 13 12 21 31 9 34 14 18 20 15 8 22 6 23 4 7 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 47 1 -0.57 10 0.22 11 0.27 12 -0.16 13 -0.33 14 0.45 15 -0.1 16 0.63 18 -0.2 19 -0.2 2 -0.68 20 -0.15 21 0.41 22 0.28 23 -0.15 24 0.26 25 -0.15 26 -0.14 27 -0.15 28 0.08 29 -0.15 3 -0.36 30 -0.15 31 -0.15 32 -0.15 33 0.08 34 0.28 35 0.28 4 -0.36 43 0.1 44 0.1 45 0.1 46 0.1 47 0.1 5 -0.51 52 0.15 56 0.15 57 0.15 58 0.4 59 0.15 6 -0.81 60 0.15 61 0.15 62 0.15 7 0.05 8 0.16 9 0.22 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 8.8 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 12 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 6 cation 1 7 cation 4 5 8 9 10 rings 5 7 12 13 17 20 rings 6 17 20 23 25 27 28 rings 6 26 29 30 31 32 33 rings 6 6 8 11 12 13 14 rings 35 1 0 1 0 0 0 0 1 1