570374 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 45 8 8 8 7 7 7 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 1 1 1 2 3 4 4 4 5 5 6 6 6 7 7 7 8 9 10 10 11 12 12 14 14 15 16 17 17 18 18 19 20 20 21 22 22 23 23 24 24 25 25 26 26 27 27 27 28 15 27 13 19 10 13 31 8 11 9 19 32 8 9 12 13 14 11 17 18 15 29 16 30 16 33 20 34 21 35 22 21 36 37 23 24 25 38 26 39 28 40 28 41 43 44 45 42 1 1 2 2 1 1 1 2 1 1 1 1 1 2 1 1 1 1 2 2 2 1 2 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 2 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 39 40 41 42 43 44 45 5.426 0.8256 0.3894 -0.7952 0.1884 0.1631 1.7775 0.7061 1.4831 -1.3592 -0.8498 3.1012 0.2513 2.5147 4.1331 3.8397 -2.4031 -1.4037 -0.2941 -2.9469 -2.4475 -1.7666 -2.3573 -2.4938 -3.739 -3.8755 6.4308 -4.4981 3.3357 2.3772 -1.1531 -0.5319 4.5928 -2.7955 -1.0266 -3.7587 -2.8715 -1.782 -2.048 -4.2241 -4.4661 -5.5737 6.45 6.3298 7.3979 -0.2534 -1.2264 3.8205 -2.5887 -1.8748 1.4953 -0.3192 -1.3258 1.0379 -3.1618 -2.8062 -0.7544 -1.6964 1.9619 0.1697 1.5279 -4.0816 -3.3895 2.8137 -4.6558 -4.3108 2.9865 4.065 2.0625 4.2271 2.2246 0.745 3.3069 -1.8119 3.0282 -2.864 0.7592 2.2977 -4.3572 -3.1282 -5.3724 -4.7582 4.7871 1.23 5.0692 1.5136 3.4341 1.4456 1.2559 0.2316 -0.2147 2.5843 -0.3104 1.6793 -0.8467 -0.0511 0.0332 0.2098 -0.09 0.537 -0.7117 -0.0083 1.6125 -0.2549 -0.1734 -0.2968 0.6567 -1.8557 -0.1596 -0.4908 -1.746 -0.0516 -0.676 0.6689 -0.575 0.7698 -0.3866 0.1478 0.0877 -0.3579 2.5892 0.0211 -0.4273 1.6318 -2.8414 -0.4075 -2.6403 -1.2476 1.203 -1.06 1.3403 0.228 0.455 -1.3503 -0.3971 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0008B40600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 104.4989 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.779 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18338800117961924244 10074138 170 18194372603436129938 10411042 1 17978230783562604494 10930396 42 16615872242846065232 11488393 25 17475247798819188234 11513181 2 18198341762808084519 11578080 2 17631725106028076104 11991303 11 18262247620887456532 12156800 1 18124283199188167872 12788726 201 18335972164310068786 13134695 92 17616814770229741678 13150687 139 18194125118893773142 13165053 182 17533778470895065244 13540713 5 18187081794031597076 13590594 115 18121223340090726515 13692114 37 18270662195674125805 13757389 114 18263944184673313444 138480 1 16897083838874871797 14028597 1 17606374778548609568 14400156 350 17395843277281239124 14556957 393 17900566745955093332 14863182 85 17977116664487343580 14866123 147 18337104575893701762 15131766 46 15287647688392181468 15927050 60 18337391518453652150 16988056 13 17474088278577785269 17138139 8 17770178827197037869 1813 80 17840609290017873622 18681886 176 18189620449989266472 19301679 30 18337675325571646706 20028762 73 17837763431143161366 20197701 30 18191026703601005744 20642791 13 18264202694670413808 21133410 62 18116130252903922183 21344244 181 17913221870807267398 23558518 356 18262235650872182628 23929065 36 18268409400219735032 38695281 34 18194402190954362224 4461854 278 18268451091730592667 5171179 24 17913208943362479320 563151 74 15034489185470533249 58902169 19 17412179142875043223 59025328 239 17268326737280685622 5969126 39 18196653115501801316 6669772 16 17983297032780444966 9658208 31 18342450405860033624 9709674 26 17111848168332704685 9777508 108 18341040900287709632 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 543.68 8.41 7.86 1.37 11.35 3.18 -0.39 -6.39 1.14 -12.92 2.09 -0.53 1.49 -0.92 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1205.842 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 287.7 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 11 13 12 2 8 10 9 7 3 6 4 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 42 1 -0.36 10 0.12 11 0.18 12 -0.15 13 0.63 14 -0.15 15 0.08 16 -0.15 17 -0.15 18 -0.15 19 0.54 2 -0.57 20 -0.15 21 -0.15 22 0.09 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.28 28 -0.15 29 0.15 3 -0.57 30 0.15 31 0.37 32 0.37 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.55 40 0.15 41 0.15 42 0.15 5 -0.63 6 -0.55 7 0.09 8 0.36 9 0.12 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 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 acceptor 1 6 donor 6 10 11 17 18 20 21 rings 6 22 23 24 25 26 28 rings 6 4 5 8 10 11 13 rings 6 7 9 12 14 15 16 rings 28 0 0 0 0 0 0 0 1 8