49826187 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 35 8 8 8 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 2 2 3 4 4 5 5 5 6 6 7 7 7 8 10 10 11 11 12 12 13 14 14 15 16 16 17 17 18 18 19 20 21 21 22 22 23 24 24 24 25 25 25 19 15 24 9 13 39 6 9 11 8 26 8 9 10 18 12 27 16 17 13 14 15 19 28 20 21 29 22 30 31 32 20 33 23 34 23 35 36 25 37 38 40 41 42 1 1 1 2 1 1 1 1 1 1 1 1 1 2 2 1 1 2 1 2 1 1 2 1 2 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 7 8 9 10 12 27 3 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 -4.4769 -4.8575 2.2847 -2.2259 2.7402 1.9224 0.5376 0.5944 1.9454 -0.504 4.114 -1.9143 -2.7236 -2.4365 -4.0555 4.8252 4.7898 -0.4369 -3.7682 -4.5778 6.2122 6.1769 6.8881 -5.4225 -5.6312 2.2577 -0.3511 -1.8049 4.3902 4.2791 -1.4774 -0.2406 -5.6186 6.7677 6.7039 7.9681 -6.3836 -4.7615 -1.3032 -6.0751 -4.6793 -6.2871 -3.4756 1.3652 -0.8703 1.4023 0.0309 0.3598 -0.4144 0.1426 -0.4684 -0.8325 0.1715 -0.818 0.2955 -1.9421 0.2846 -0.1979 0.6842 0.3943 -1.9528 -0.8394 -0.0552 0.8273 0.4576 1.9899 3.461 0.8003 -1.2287 -2.8108 -0.6016 0.9837 0.2182 0.8189 -0.8499 -0.3424 1.2262 0.5689 1.5156 1.884 1.2665 3.9701 3.9441 3.5943 -1.3202 0.6249 1.9329 1.4503 -0.2096 -1.2786 0.3053 -1.0297 0.8334 1.0289 -0.176 0.6009 0.8257 -0.0388 0.4115 0.9656 -1.2832 -1.8435 -0.4533 -0.2281 0.9999 -1.2487 -0.1073 -0.526 -0.2362 -2.1227 2.0304 -0.2142 1.8675 -2.1928 -1.6306 -2.8254 -0.543 1.8881 -2.1106 -0.0806 -0.7528 -1.3953 1.7174 -1.0963 0.0079 0.6304 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.09.21 02F8498B00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 98.3884 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.596 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 16845288298585112651 105312 117 18272088254435595997 10906281 52 17313682494307355262 11089746 13 18260546744892117484 11315181 36 18262518207647427790 11545043 162 17846497088146692114 12236239 1 18186802482879399866 12596602 18 18271240621196470864 12616971 3 17531250569223870974 13167372 99 18040435460841402440 13583140 156 17418088836424564078 14251764 18 17385448717563481973 14294032 229 18341894057830216301 15183329 4 17530959216039046910 15324884 4 16843856842120910307 16992828 155 17895465917987572373 17844677 252 18129664235027551096 17980427 23 17967258606409319453 18927931 339 18059015107106775071 19489759 90 18273217525211562810 200 152 17749102326952255382 20511986 3 18114170921922682193 21033648 29 15913323564185761538 21236236 1 17022892433062641180 21756936 100 18040722467809525699 23081809 10 18113616815966052826 23402539 116 18412824711291975262 23522609 53 17677634037146157300 23557571 272 17846785130877218059 23559900 14 17775284967153036002 24771293 8 18041841848415624548 34797466 226 17916598664468932948 4169191 19 16879077536874953828 5104073 3 16660931096897717392 57724786 102 16371304319245249148 6327066 14 18190737536834013373 6328613 192 18113902675730261876 7970288 3 9078241437740379785 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 492.86 16.5 2.54 1.49 16.12 0.05 -0.11 5.05 -1.99 -8.09 -0.79 0.85 -0.09 -1.46 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1055.282 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 278.8 Conformer RMSD 7 2010.09.21 0.8 Diverse Conformer ID List 6 2010.09.21 1 7 5 6 2 4 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 36 1 -0.11 10 -0.18 11 0.12 12 0.03 13 0.08 14 -0.15 15 0.08 16 -0.15 17 -0.15 18 -0.3 19 0.11 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.28 26 0.4 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 39 0.45 4 -0.53 5 -0.16 6 -0.52 7 0.01 8 0.1 9 0.62 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 donor 1 6 donor 5 5 6 7 8 9 rings 6 11 16 17 21 22 23 rings 6 12 13 14 15 19 20 rings 25 0 0 0 1 0 1 0 1 10