6134 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 8 8 8 8 8 8 8 8 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 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 22 23 23 12 14 14 20 15 21 13 38 16 39 17 40 18 41 19 42 21 43 22 44 23 45 13 15 24 19 25 16 26 22 27 17 28 18 29 20 30 21 32 23 31 33 34 35 36 37 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12 1 13 15 24 1 1 13 4 12 19 25 1 1 14 1 16 2 26 2 1 15 3 12 22 27 1 1 16 5 14 17 28 1 1 17 6 18 16 29 2 1 18 7 20 17 30 2 1 19 8 21 13 32 2 1 20 2 18 23 31 1 1 21 3 9 19 33 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 -0.0229 1.3923 -3.3886 -0.7998 2.1004 4.7194 3.9522 -3.6986 -5.1972 -2.728 1.4497 -1.1602 -1.7265 1.1533 -2.2088 2.3201 3.6427 3.8055 -3.0818 2.5673 -4.0156 -1.7064 2.6314 -0.8997 -1.8089 0.9984 -2.4783 2.3638 3.6852 4.7178 2.4478 -2.9417 -4.3179 -1.472 -0.8203 2.682 3.4927 0.0455 1.2402 4.5671 3.099 -4.5603 -5.9095 -3.5127 0.6947 -0.815 0.7383 -0.7489 1.9588 -2.7017 -1.4747 1.1954 2.1805 0.6998 -3.3492 2.8796 -0.2387 0.8718 -0.6504 -1.3265 -1.2924 -1.0193 0.4704 1.3546 0.9868 0.1803 -2.3865 2.4872 0.2071 0.5401 -1.1605 -1.8288 -0.9369 -1.5921 0.6405 0.4668 1.9739 -0.3225 -1.9544 -2.9015 3.0637 2.7455 1.6245 -2.844 -2.4175 1.185 2.4617 0.0597 -2.8843 2.6344 -0.7674 0.249 0.6753 -1.0079 -0.7891 -0.8285 -0.933 -1.4862 0.4031 1.2737 1.967 -0.1307 -1.0158 0.0241 0.1134 -0.7297 -0.0138 0.2897 -0.4988 1.0309 -0.2057 1.0886 1.2919 0.841 -2.0582 0.9843 -0.8257 -1.7663 0.9211 0.8712 1.9905 0.3959 -1.1332 2.0671 0.7073 0.3627 1.9149 -1.3535 -1.2201 -1.0125 -1.3985 -1.1337 0.2348 1.6112 1.4049 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000017F600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 63.9739 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 106.725 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 18340483456181109621 10608611 8 18411694413301672152 11471102 20 18202560670696361926 11552529 35 17915467318327820395 11595378 159 16732974315099726725 12236239 1 15625936517393923871 12403259 415 18334289821836818293 12500047 106 18260827064311745935 12633257 1 18410003338643159298 12670545 47 18339921618645355857 12788726 201 17983012242083492298 12969540 114 17969763251702120031 13134695 92 17632853119016902448 13140716 1 18338789130406367960 13402501 40 18410573972266555758 13544592 145 18410014303821356747 13583140 156 18271807989906822622 14178342 30 17968368065076305722 14223421 5 18266456688310047618 14866123 147 16252791967844457682 15219456 202 18411979156806523958 15295992 7 18272650177374907729 18186145 218 18340480072031762305 18219364 16 17987231325517401072 19049666 15 18339077090509427674 20510252 161 18335984152027794421 20645477 56 18333735702204028631 20645477 70 17846782884366781598 20681677 76 18270675497230338427 21033648 29 18261381218562879477 221357 26 18200026236143964165 23175994 123 18059581239139780284 23557571 272 18043250343425415387 23559900 14 18334579048933839278 2748010 2 18268135647140366020 3524813 1 18337386054558445309 49207404 50 18197211670875399936 495365 180 17988627623537749608 5104073 3 18410011069684681434 6049 1 18339926038219457616 633830 44 18194672671352697053 7399639 24 17837204149117983538 7808743 9 18113622325929292828 81228 2 18041558169576923251 8809292 202 18408324367408317442 9709674 26 18339357564943666991 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 408.77 8.72 3.09 1.3 1.41 0.53 0.24 -0.76 -0.54 0.11 0.94 -0.09 -0.43 2.57 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 837.42 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 230.2 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 61 21 62 41 34 80 77 27 47 74 63 83 8 50 32 79 49 28 48 76 78 73 54 25 14 52 86 12 37 65 59 69 66 57 87 33 85 7 84 72 89 53 64 43 22 60 18 70 30 68 75 16 56 2 81 58 44 90 39 4 15 67 26 20 46 6 24 35 88 51 38 3 5 13 10 55 42 45 23 31 29 36 17 9 40 71 11 19 82 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 31 1 -0.56 10 -0.68 11 -0.68 12 0.28 13 0.28 14 0.56 15 0.28 16 0.28 17 0.28 18 0.28 19 0.28 2 -0.56 20 0.28 21 0.56 22 0.28 23 0.28 3 -0.56 38 0.4 39 0.4 4 -0.68 40 0.4 41 0.4 42 0.4 43 0.4 44 0.4 45 0.4 5 -0.68 6 -0.68 7 -0.68 8 -0.68 9 -0.68 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 6.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 21 1 1 acceptor 1 10 acceptor 1 10 donor 1 11 acceptor 1 11 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 7 donor 1 8 acceptor 1 8 donor 1 9 acceptor 1 9 donor 6 2 14 16 17 18 20 rings 6 3 12 13 15 19 21 rings 23 10 10 0 0 0 0 0 1 1