1154287 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 35 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 13 14 15 15 16 16 17 17 18 19 20 20 21 21 22 22 23 23 18 24 44 6 12 36 12 14 16 13 14 7 8 25 9 26 27 10 28 29 11 30 31 11 32 33 34 35 13 15 17 20 21 18 37 19 38 19 39 22 40 23 41 24 42 24 43 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 5.9612 -5.7326 0.3675 1.9388 0.6056 -0.8298 -0.6711 -1.1256 0.3254 -0.1274 -0.0132 0.6579 -0.1458 1.8587 -1.5774 3.14 3.0888 4.2998 4.2568 -2.2716 -2.2866 -3.6666 -3.6814 -4.3715 -1.7091 -0.3611 -1.6483 -2.1324 -1.1302 1.3396 0.3282 -0.4469 0.8593 -0.9608 0.7557 1.1229 3.102 3.0712 5.1922 -1.7375 -1.7653 -4.1923 -4.2249 -6.0419 0.2089 -1.2585 1.0984 -0.6301 -2.3656 1.7976 2.2771 2.9627 3.4286 4.1116 4.5807 -0.206 -1.2591 -1.9708 -1.2585 0.0516 -2.6622 -0.6042 -2.012 -1.5732 -0.9434 -1.5728 -0.9432 -1.2578 1.1632 1.4564 2.6177 3.3467 2.6152 3.0685 3.7894 4.9501 3.8064 5.038 5.3578 1.6978 1.097 -3.7086 -2.5422 -1.8209 -0.7007 -1.8197 -0.6978 -1.4981 -0.3494 -0.0257 -0.6243 -0.1464 0.3147 -0.1973 1.249 -1.1469 1.3845 -1.0028 0.4441 -0.2692 0.01 0.2163 0.0008 -0.3236 0.4119 -0.1383 0.243 -1.17 1.1625 -1.1789 1.1534 -0.0172 -0.2738 1.9059 1.6153 -0.9371 -2.1873 1.1731 2.4194 -1.6325 -1.37 0.7547 0.5204 -0.9435 -0.6051 0.6953 0.3927 -2.0845 2.0856 -2.0974 2.0617 -0.9162 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00119CEF00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 55.4559 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.788 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 16962143565646601989 10670039 82 18263380148567107732 1100329 8 18194405726018375962 11045515 52 18408880741919503671 11578080 2 17773004550114715241 12160290 23 17905354847682779461 12236239 1 18131354115770474443 12516196 113 18411136965185993987 12553582 1 18340477945801891990 12643181 29 17116639840297450526 12741549 16 17603856836717711109 12788726 201 18262231128065599778 13004483 165 18339353068133987755 13134695 92 18410008879536053623 13140716 1 18338517422016626161 13540713 5 17898577467438197546 13590594 115 18410296891991364281 13690498 29 18055650425548406838 138480 1 14879750348432675261 13899415 154 18339374070365679546 13911987 19 18042983123688006918 13965767 371 17410529514122323795 14347332 77 18269844116912827134 14955137 171 18196672867154873975 15439362 3 18050563251334036193 15927050 60 17476082805291741190 16087824 20 18266741269567030349 167882 2 17977103788307200029 16988056 13 18191565619192064397 17357779 13 18339066147217548845 17980427 23 17775297058176934201 1813 80 18271259282180811439 18785283 64 17901107743818525545 19427546 62 17400924094126469237 20510252 161 18338235968926182610 20600515 1 17968679166932550839 20642791 178 17467636331282570284 21049683 271 18189060969841094581 21641784 216 18188506700370201724 22907989 373 18196082253522444516 23175994 123 18260552246919374983 23352939 185 18201443609806023128 23402539 116 18342738528807912382 23558518 356 17973169422270677298 23559900 14 18116147960743340147 25147074 1 18043256730680282538 283562 15 18335422309954422090 3091708 16 9282449350755879225 350125 39 18338239246286981178 352729 6 17836916807215926686 469060 322 18335995207231540376 474 4 17981034542486775579 5104073 3 18192420872082798754 5171179 24 18128798889217599553 532947 4 17979915235423758548 7164475 11 18266177241080503854 7471813 234 18059287768968160897 81228 2 18192730959023267531 84936 182 17696474357861085793 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 479.04 8.93 4.92 1.15 4.29 7.63 0.07 -7.5 -0.6 -0.7 0.22 -0.7 0.48 -0.35 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1034.501 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 269.7 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 5 2 10 6 7 11 8 9 4 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 28 1 -0.11 12 -0.07 13 0.17 14 0.14 15 0.05 16 -0.18 17 -0.11 18 0.11 19 -0.15 2 -0.53 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.08 3 -0.85 36 0.4 37 0.15 38 0.15 39 0.15 4 0.33 40 0.15 41 0.15 42 0.15 43 0.15 44 0.45 5 -0.57 6 0.37 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 hydrophobe 1 2 donor 1 3 cation 1 3 donor 3 4 5 14 cation 5 4 5 12 13 14 rings 6 15 20 21 22 23 24 rings 6 4 14 16 17 18 19 rings 6 6 7 8 9 10 11 rings 24 0 0 0 0 0 0 0 1 2