45487435 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 46 47 48 49 50 51 52 53 54 55 56 57 16 16 8 7 7 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 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 4 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 18 18 19 19 19 20 22 22 23 23 24 24 25 25 26 27 28 28 28 29 29 29 30 30 30 18 21 21 25 11 12 9 10 13 16 17 17 19 43 20 23 21 26 11 31 32 12 33 34 35 36 37 38 14 15 16 39 17 40 18 41 42 20 44 45 22 24 46 27 28 27 47 26 29 30 48 49 50 51 52 53 54 55 56 57 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 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 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 -0.8304 1.8028 -7.0093 -4.364 -0.5051 0.4097 3.276 1.5719 -5.4426 -4.7923 -6.5701 -5.9539 -3.077 -2.9037 -1.9658 -1.6088 -0.7129 -1.3851 1.7513 2.7216 0.9097 2.9969 4.1482 3.8992 3.1985 2.884 4.4902 4.7629 4.4829 3.8151 -5.0849 -5.8294 -5.1109 -3.9832 -7.424 -6.2546 -5.6345 -6.3521 -3.7447 -2.0745 -2.3131 -0.6725 0.2227 1.8919 1.9821 2.5308 4.1413 5.1955 4.511 4.3989 5.8517 5.2888 4.4063 4.7832 4.6389 3.3059 4.2333 4.0584 3.7642 -1.6368 -0.7045 0.8022 -1.296 -2.5799 3.2518 0.2009 -1.8758 -0.5996 -2.5654 -0.202 1.1052 -1.0078 1.5554 -0.4631 2.953 -0.8539 -1.9648 3.6538 -2.2987 -3.5779 -3.3304 3.2303 3.0098 -3.9874 -4.2606 3.0745 2.5451 0.9444 0.7253 -1.5365 -2.6012 0.0545 -1.0385 -3.0161 -3.3664 1.7618 -2.0275 3.3734 2.9591 -2.2939 -0.5196 0.0018 -1.7794 -3.6218 -4.7937 -5.3258 -3.8308 -4.15 2.7796 2.3038 4.0137 3.2543 2.4443 1.5677 0.0878 1.6399 0.2658 0.0883 -0.5667 0.0935 -0.8842 -0.8833 0.4995 -0.6885 1.1421 0.018 -0.1301 -0.5711 0.0928 -0.7724 -0.1382 -1.2453 -0.107 0.1845 0.1786 1.5008 -0.6169 1.7355 0.7983 -0.5262 0.6619 -1.7929 1.51 -1.5747 1.2215 -0.383 -1.682 -0.8257 1.3446 2.0965 0.9656 -0.6129 -0.7673 0.4503 -1.6494 -2.0773 0.1184 -1.1426 0.5395 2.3313 2.7531 0.8324 -1.7893 -2.7319 -1.771 0.8306 2.2843 1.9867 -1.7027 -2.5386 -1.3137 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.05.05 02B6154B00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 82.6193 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.823 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18408322177740063085 1100329 8 18051130285569507281 11014199 57 18194966236588388360 12788726 201 17972608688367569099 13140716 1 18337948975033080109 13540713 4 18115571696180097141 13692114 37 17617934073178087595 13785724 45 18340775836327782409 14028597 1 17774727570687794344 14114211 68 18044400406929126468 14444916 359 18196645414589361112 14739800 52 17632014264717473809 15324884 4 17768498657191066178 15876981 60 17976272244389957358 15927050 60 18122912194198946239 16728300 4 17608890384255545528 17686467 74 18194671576769727786 1979834 28 18265889336036701888 20028762 73 17763178442383502639 20101258 96 18193562168623957273 21049683 271 18408892824121443374 22182313 1 17968358131644969485 22311459 1 18192150628097354869 22956985 138 18188475918349951930 23559900 14 18338221670874429107 255183 451 18341900657923975967 2818148 4 18269007405121622200 4144715 1 18334581252874301185 469060 322 17978524030875466450 5385378 56 18339929336912934409 6700243 42 17483986807979952150 70251023 43 18335425616920971747 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 594.31 13.46 7.33 1.45 20.2 1.54 -0.13 -14.38 -2.02 -11.92 -0.15 -1.71 0.01 1.19 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1235.381 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 342.5 Conformer RMSD 7 2010.05.05 1.4 Diverse Conformer ID List 6 2012.02.08 1 11 91 92 76 15 86 103 24 47 39 98 5 41 97 59 52 94 73 23 60 83 7 44 19 2 48 89 67 43 82 90 46 96 99 87 56 40 80 22 32 100 84 65 6 79 54 64 21 102 81 66 30 69 50 13 70 34 88 95 77 33 16 74 49 78 85 29 31 28 68 101 38 3 35 27 104 18 61 55 8 62 58 93 20 14 51 42 75 37 4 63 57 9 53 45 12 71 17 25 72 10 26 36 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 36 1 -0.29 10 0.37 11 0.28 12 0.28 13 0.1 14 -0.15 15 -0.15 16 0.17 17 0.41 18 0.37 19 0.51 2 -0.08 20 0.17 21 0.43 22 -0.15 23 0.17 24 -0.15 25 -0.14 26 0.05 27 -0.15 28 0.14 29 0.18 3 -0.56 30 0.18 39 0.15 4 -0.84 40 0.15 43 0.4 46 0.15 47 0.15 48 0.15 5 -0.62 6 -0.87 7 -0.62 8 -0.57 9 0.37 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 8.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 11 1 3 acceptor 1 4 cation 1 5 acceptor 1 6 cation 1 6 donor 1 7 acceptor 1 8 acceptor 5 2 8 21 25 26 rings 6 3 4 9 10 11 12 rings 6 5 13 14 15 16 17 rings 6 7 20 22 23 24 27 rings 30 0 0 0 0 0 0 0 1 2