44564417 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 8 8 8 7 6 6 6 6 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 2 3 4 4 4 5 5 5 6 7 7 7 8 8 11 11 12 12 13 13 14 14 15 15 16 16 17 18 19 19 20 20 21 21 22 23 23 24 24 25 25 26 26 27 9 10 18 6 18 30 6 9 11 10 8 9 12 10 13 14 15 16 28 17 29 20 31 21 32 17 33 34 19 23 24 22 35 22 36 37 25 38 26 39 27 40 27 41 42 2 2 2 1 1 1 2 1 1 1 1 1 2 1 2 2 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 2 1 1 1 1 1 1 2 1 2 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 39 40 41 42 -3.0873 -0.6851 1.2364 0.9042 -1.0508 -0.4528 -3.3267 -2.7009 -2.5351 -1.2359 -0.2651 -4.7208 -3.4671 0.2083 0.0111 -5.4814 -4.8554 1.6655 3.118 0.9581 0.7608 1.2344 3.8694 3.7294 5.2324 5.0924 5.8438 -5.233 -3.0025 1.3607 0.0015 -0.3509 -6.5624 -5.4483 1.327 0.9762 1.8184 3.4105 3.2047 5.8176 5.5714 6.9055 2.1036 -2.6177 -1.8404 -0.4156 0.9231 -0.2693 -0.22 -1.4509 1.0206 -1.5336 2.1537 -0.1568 -2.6216 2.6126 2.8692 -1.3245 -2.5553 -1.1961 -1.2508 3.7872 4.0436 4.5026 -2.3655 -0.1877 -2.4172 -0.2392 -1.354 0.791 -3.5937 0.2841 2.0661 2.5246 -1.2737 -3.464 4.1445 4.6007 5.417 -3.206 0.721 -3.2853 0.5924 -1.3932 0.2288 -0.476 1.4364 -0.3707 -0.0675 -0.2441 -0.0039 -0.1871 0.0652 -0.3148 -0.0003 0.1158 -0.2508 1.2288 -1.1653 0.0518 -0.131 0.4825 0.1727 1.293 -1.1013 0.128 0.5448 -0.4916 0.2525 -0.784 -0.4119 0.2591 -0.3929 -0.9448 2.1459 -2.131 0.1447 -0.1805 2.25 -2.0083 0.1778 1.0587 -0.7668 0.5416 -1.2926 -0.6376 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.01.21 02A7FFC100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 101.5266 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.622 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18195526124800229631 10411042 1 18410854369338844135 10675989 125 16894824343034440573 1100329 8 18340493283520489761 11045515 52 18261393317147830460 11049842 53 17396986129171129316 11578080 2 17750772472235467741 11963148 33 17260744569816483351 12156800 1 15911117965129694224 12166972 35 17894355484077925334 12236239 1 18041000613664881230 12516196 113 18412261748575445450 12553582 1 18338502093220739995 12788726 201 18116991083596573514 13140716 1 18340764832352687872 13540713 5 18057611074161179079 13590594 115 18408893927669971961 138480 1 14735916626907236204 14028597 1 17413618350995163665 14068700 675 18059562591051196581 14347332 77 18193558870532906694 14787075 74 18186806889368314714 14910302 57 17843695361480102270 14955137 171 18339655502693683483 15042514 8 18267303127585330358 15439362 3 18120089739455546405 15664445 248 18271261507453977334 15927050 60 17693097783121309230 17492 89 18122905589035188363 17980427 23 17846224336965789265 1813 80 18271817833961179438 18336668 15 18186806880788943116 20101258 96 18335149695542300177 20600515 1 18129956558933999773 20642791 35 18196093463545231988 20775438 99 17690262133912439127 21033648 29 17274526660096122659 21049683 271 18189063142852024700 21267235 1 18409456877064418582 21796203 349 17976861753936087131 22182313 1 18118094052931498373 22311459 1 18411982443380210591 22950370 63 18411139129923422650 2297311 6 18271534096122415550 23352939 185 18272375295278446162 23366157 5 18044932613374416189 23557571 272 18271814462881363446 23559900 14 18339071709595868347 23566358 27 18123184868940141495 25147074 1 18057896929983296147 283562 15 18190462662715296530 3178227 256 18265632992037318481 335352 9 18411417294434636919 350125 39 18410860997217134917 4409770 3 17901094227467307141 469060 322 18339652118359259568 5385378 56 17979641452770340265 59755656 215 18051413169121067245 70251023 43 18337109098478427427 7164475 11 18264770957350797694 7399639 24 18130777933639680910 9981440 41 17111838272279519544 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 533.06 10.5 5.21 0.97 2.84 6.39 0.1 -11.52 -0.79 1.69 0.23 0.43 0.53 -0.44 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1196.761 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 278.2 Conformer RMSD 7 2010.01.21 0.8 Diverse Conformer ID List 6 2010.05.05 1 4 3 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 42 1 -0.57 10 0.47 11 0.03 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.54 19 0.09 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.15 29 0.15 3 -0.57 30 0.37 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.54 40 0.15 41 0.15 42 0.15 5 -0.01 6 0.12 7 0.09 8 0.09 9 0.47 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 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 6 11 14 15 20 21 22 rings 6 19 23 24 25 26 27 rings 6 5 6 7 8 9 10 rings 6 7 8 12 13 16 17 rings 27 0 0 0 0 0 0 0 1 4