56656256 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 58 59 60 61 62 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 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 2 2 3 3 4 4 4 5 6 6 7 7 8 8 10 10 11 11 12 12 14 14 15 15 16 16 17 17 18 18 19 19 20 21 21 22 22 23 24 24 25 25 26 26 27 27 28 29 30 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 6 9 10 9 20 13 20 5 13 47 31 7 11 8 12 9 13 14 15 16 17 18 19 21 38 22 39 24 40 25 41 26 42 27 43 44 23 45 23 46 30 28 48 28 49 29 50 29 51 52 53 54 55 56 32 57 33 34 35 58 36 59 37 60 37 61 62 1 1 1 2 1 1 2 1 1 1 2 2 1 1 1 1 2 2 1 2 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 5 -1 4 31 32 57 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 58 59 60 61 62 2.1007 0.8282 -1.5772 -2.5424 -3.7809 1.8246 0.4547 -0.1218 0.928 3.3767 2.8642 -0.1894 -1.4103 4.2593 3.765 3.7863 2.9406 -0.5037 -0.5001 -0.4629 5.5301 5.0356 5.9182 4.785 3.9394 -1.1287 -1.1252 4.8616 -1.4395 7.277 -4.7212 -6.1463 -7.128 -6.5136 -8.477 -7.8626 -8.8443 3.972 3.095 3.7362 2.2547 -0.2751 -0.2624 -0.6308 6.2081 5.3279 -2.4091 5.5011 4.0033 -1.3749 -1.3675 5.6397 -1.9267 7.986 7.2709 7.6336 -4.499 -6.8567 -5.7708 -9.2415 -8.149 -9.8947 0.8909 2.9385 2.5627 0.3851 0.9109 -0.4519 -0.6074 0.6882 1.5982 1.4656 -1.4653 -1.8928 1.2202 1.1761 2.33 -1.4948 -2.4093 -2.5456 -2.4864 3.3281 1.751 2.9048 2.6154 -2.4682 -3.383 -3.7921 -3.7331 -3.4124 -4.3859 3.2295 0.0231 0.3971 -0.5935 1.7422 -0.2391 2.0968 1.1061 0.5201 2.5607 -0.7803 -2.3901 -2.0943 -1.9906 4.3994 1.5191 3.5736 -0.6175 -2.4932 -4.1139 -4.2998 -4.1952 -4.1698 -5.3562 2.5875 4.216 3.3716 -1.0605 -1.6457 2.5351 -1.0103 3.1441 1.3822 0.0229 0.0706 0.0591 0.0059 0.0174 -0.0096 -0.0148 0.0156 0.0385 0.0382 -0.0326 -0.0463 0.0271 1.0789 -0.9854 -1.0786 0.9913 1.1454 -1.2698 0.0785 1.0959 -0.9684 0.0722 -1.1008 0.9692 1.114 -1.3013 -0.0769 -0.1094 0.0894 -0.0047 0.0027 -0.0219 0.0361 -0.0132 0.0448 0.02 1.8969 -1.8101 -1.8967 1.8332 2.1081 -2.208 0.1038 1.913 -1.7737 -0.018 -1.917 1.77 2.042 -2.2538 -0.0937 -0.1338 -0.4425 -0.3867 1.1153 -0.0305 -0.0477 0.0561 -0.0323 0.0708 0.0268 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 0360818000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 127.3807 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 51.027 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10006869 2 18412822473835579554 10050765 1 18338236071563097875 10411042 1 18049158866090501994 10675989 125 18408882910752264454 10906281 52 18262513835866514578 11135609 187 18412545431550448929 12522641 33 18335701662927189901 13140716 1 18124313796889066296 13383668 362 18340189848481672258 1361 2 18410294696798371649 13617811 41 18187656803647005492 13811026 1 18335140912587614955 14725015 67 18192992625822305770 1577012 14 17989481940658506533 15927050 60 18268425918051953807 16112460 7 18343868801412916481 20028762 73 18200593567111973863 20642791 35 18409452475514139966 21583282 1 17895777165307722558 255183 451 18197786505599402502 3178227 256 18265050241488057603 4073 2 18187368770423343483 4093350 32 17775567520076873558 45377200 153 15840982404213042941 6086070 43 16988282109539675330 6669772 16 18334855034810762458 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 736.54 19.59 5.61 1.01 39.97 3.59 -0.04 -14.47 0.23 -6.15 -0.08 -0.89 0.56 -0.16 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1657.068 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 382.7 Conformer RMSD 7 2012.02.08 1 Diverse Conformer ID List 6 2012.02.08 1 2 8 3 6 5 7 4 9 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 58 1 0.33 10 -0.02 11 0.05 12 0.05 13 0.41 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 0.47 21 -0.15 22 -0.15 23 -0.14 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.62 30 0.14 31 0.3 32 0.09 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 0.15 39 0.15 4 -0.46 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.4 48 0.15 49 0.15 5 -0.49 50 0.15 51 0.15 52 0.15 53 0.15 57 0.06 58 0.15 59 0.15 6 -0.2 60 0.15 61 0.15 62 0.15 7 -0.05 9 0.11 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 4 donor 1 5 acceptor 3 1 2 9 cation 3 2 3 20 cation 5 1 6 7 8 9 rings 6 10 14 15 21 22 23 rings 6 11 16 17 24 25 28 rings 6 12 18 19 26 27 29 rings 6 2 3 8 9 13 20 rings 6 32 33 34 35 36 37 rings 37 0 0 0 1 1 0 0 1 4