61996664 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 8 8 7 7 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 2 3 3 3 4 4 4 5 5 6 6 6 8 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 19 19 19 20 20 20 8 19 7 5 7 10 9 34 35 9 11 7 8 12 13 14 21 22 23 15 24 16 25 17 26 18 27 18 28 17 29 30 31 20 32 33 36 37 38 1 1 2 1 1 1 1 1 1 1 2 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 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 -2.1203 0.0429 0.6478 2.6655 2.056 -1.6692 -0.2608 -2.5524 3.0257 0.1743 2.4341 -2.1317 -3.8981 4.3734 3.7818 -3.4774 -4.3607 4.7515 -2.2881 -1.1942 -0.2227 0.9859 -0.6187 1.6914 -1.4528 -4.6003 5.1396 4.0764 -3.8376 -5.4089 5.8009 -2.2498 -3.2654 3.3846 1.6955 -1.3045 -0.2087 -1.2164 1.7115 -0.3248 -0.2938 -2.1405 -0.0623 -0.6432 -0.4073 0.4221 -0.9688 -0.4088 1.0881 -1.9556 0.1751 -0.725 1.3321 -2.2027 -1.1374 0.4255 2.5348 3.581 -1.414 -0.2076 0.3196 1.8087 -2.794 0.9941 -1.4228 2.2289 -3.2245 -1.3299 0.6158 1.9455 3.0266 -2.7939 -2.4145 4.2445 3.1055 4.1827 0.3544 1.9198 -0.3634 -1.2319 -0.1009 0.4364 0.7218 0.2616 -0.5292 -1.752 0.5914 0.3399 -0.0097 -0.2652 0.8554 0.0686 -0.1062 0.4271 -0.7978 -0.8198 -1.9191 -2.4573 -1.929 0.9243 0.474 -0.1395 -0.5932 1.3926 -0.0062 -0.3155 0.6322 -1.7214 -0.7396 -1.5139 -1.2994 -1.682 -0.8639 0.0948 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03B1FE7800000006 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 97.1531 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.446 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 18410580621340316122 10498660 4 18188761761060813717 10608611 8 18341331106832270688 10646746 165 18336544924221546712 11370993 70 18413387657088280798 11595378 159 17822282453500345288 12107183 9 17611734618787905408 12173636 292 18263640671859950239 12236239 1 17313380145541692363 12403259 226 18413666924561947616 12403814 3 18060133275860858047 12670546 56 18334566928478029778 13296909 8 18260265235402713949 13583140 156 18200867392688094278 14289901 80 18261116274835429234 15375462 6 18342459261443924062 15961568 22 18188491419009100068 17349148 13 17022621991783209906 17357779 13 18338781408161119645 18186145 218 18129670698937714930 19049666 15 18267587892738903598 192875 21 17676773153304948693 19433438 38 18342738503343667362 200 152 17346882260080901059 20344682 1 18059856203373364375 20510252 161 18410854318015371729 20600515 1 18269290087500464517 20645477 56 18338522928365211545 20645477 70 17489312945425921622 20693207 138 17986410918028681302 21524375 3 17465100440814516065 22182937 141 18127132978835712041 23402539 116 18411693314333486975 23557571 272 18411139134407956193 23559900 14 18342175540500212218 3268164 11 18114454609060381309 351380 180 18411696608219825648 4028521 119 18260541195831268445 4214541 1 18412827958471815402 5104073 3 18272091591082288698 6913067 236 18129078177944556530 81228 2 18262533532370451329 9709674 26 18342465845618888910 9925002 15 17123661831929375221 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 389.89 8.58 2.73 1.17 4.09 2.3 -0.08 -1.8 0.48 -2.11 -0.8 0.37 -0.06 1.17 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 826.382 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 216.7 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 6 14 20 32 40 19 5 1 45 38 15 28 21 7 30 35 9 41 51 31 27 8 25 16 34 17 39 36 50 4 11 37 18 23 44 43 42 22 46 24 29 26 33 47 3 10 49 2 13 12 48 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 -0.36 10 0.3 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.28 2 -0.57 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.48 30 0.15 31 0.15 34 0.4 35 0.4 4 -0.9 5 0.12 6 0.09 7 0.54 8 0.08 9 0.1 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 acceptor 1 2 acceptor 1 4 cation 1 4 donor 6 5 9 11 14 15 18 rings 6 6 8 12 13 16 17 rings 20 0 0 0 0 0 0 0 1 1