1715213 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 8 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 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 13 14 14 14 15 15 3 4 5 6 9 10 16 17 18 19 20 21 22 23 24 8 12 13 11 25 26 12 27 13 28 14 15 29 30 31 32 33 34 35 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 11 8 15 14 29 2 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 3.1315 -3.068 -1.5983 -3.2362 -3.9655 -3.5952 1.0242 2.4494 -1.0357 -0.9157 3.4664 0.2975 0.4176 3.2418 3.3864 -4.2687 -2.9985 -2.5837 -3.7428 -5.0244 -3.8423 -4.6455 -3.04 -3.556 2.6737 2.5932 -1.5813 -1.3358 4.4777 0.7552 0.9696 2.3141 4.0576 3.2253 3.6012 1.9215 0.222 -0.0902 0.3917 -0.9377 1.5142 -0.6465 -0.9494 -1.2189 0.7745 -0.3361 -1.5016 0.4916 -0.8138 1.1786 0.6576 -0.5246 1.1853 -1.8803 -0.7195 -1.1097 1.6873 2.4007 1.4592 -0.6011 -2.0377 -1.8985 1.6696 -0.6201 -2.3944 1.1643 -0.4267 -0.4647 -1.9072 1.6018 0.8348 0.2201 -0.1066 1.7457 -0.2636 -0.4437 -0.6901 -1.008 0.4347 -0.9252 -0.0201 0.1381 -1.2218 1.4134 -0.1077 2.0014 2.2971 2.1288 0.2479 -0.0808 -1.3395 -0.1773 -0.115 -1.538 -2.0255 -1.0414 1.0803 -1.3655 -0.3343 0.5559 -1.8729 1.847 2.057 1.4654 -1.1049 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 001A2C0D00000005 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 45.0526 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.297 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10130415 120 16153714219081791925 10608611 8 18412262822169264733 10799339 124 17603584084476589008 10980938 120 18412546539461723708 11031198 65 16988564610839333646 11132069 177 18409728439345689895 11543360 7 17275096245752377909 11615757 297 18060138738732334201 11769659 78 13118004439189078353 11796584 16 14418427632587051833 12162725 195 17847066566539651768 12173636 292 16774078449576694135 12251169 10 18187359961165649172 124424 183 16225766320236512127 12507557 5 18201431471980648040 12644460 14 16807039677510123988 12824470 246 14274324551887106329 12932764 1 18334019367097147718 13296908 3 17385730183427934154 13675066 3 17167864145001992047 13760787 19 13984675757989613323 14144814 61 17458634397261412911 14178342 30 17677893616210677026 14289901 80 17775570848882561319 14787075 74 17986385801260484563 15239191 94 12612757925366649561 15775835 57 18259703411057570234 16945 1 17822588160861855407 17804303 29 17968938566146566426 18186145 218 17917159294580916735 19026448 4 17632300034212866063 19026448 5 17274826813806124631 200 152 18259982700302362543 20281407 28 12468355760429198166 20281475 54 16226057673284536527 20374829 77 9583250435111525180 20528008 55 18335136518150171167 20645476 183 15195280936993068796 20645477 56 18337115541129642885 20645477 70 12973602252835021178 21501925 9 17603591867284389967 22485316 2 12396298183655554902 22854114 59 18410576197233694937 23402539 116 18410283692649242638 23463225 33 17240769445219746686 23557571 272 17418105329684114397 23559900 14 18059014973661959094 2748010 2 17679869206566669743 474 4 18060140946340282288 6333272 397 18272652389125004114 633830 44 17489319546278640509 69090 78 18341893021719978303 7364860 26 18120088373297366954 81228 2 17242458205144427173 90316 7 16515681117868330317 9882013 296 18334575792984625237 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 302.82 7.49 1.57 1.28 0.64 0.27 -0.35 1.24 -1.75 -0.34 -0.1 -0.07 0.04 0.22 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 617.214 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 176.3 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 5 3 10 2 11 14 12 9 8 7 4 13 6 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 16 1 -0.57 10 -0.15 11 0.06 12 -0.15 13 -0.15 15 0.45 2 0.14 27 0.15 28 0.15 3 -0.14 30 0.15 31 0.15 35 0.06 7 -0.14 8 0.14 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 1 acceptor 1 14 hydrophobe 4 2 4 5 6 hydrophobe 6 3 7 9 10 12 13 rings 15 1 1 0 0 0 0 0 1 2