445049 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 8 8 8 8 8 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 1 1 1 1 1 2 3 3 4 4 5 6 6 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 2 8 9 15 45 25 57 25 7 8 11 26 9 12 27 10 28 10 29 30 31 13 32 33 14 34 16 35 15 36 17 37 18 38 19 39 40 21 41 42 20 43 44 22 46 47 23 48 49 24 50 51 25 52 53 54 55 56 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 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 6 7 11 8 26 2 1 7 6 12 9 27 2 1 8 1 10 6 28 2 1 9 2 7 10 29 1 1 15 3 17 14 37 2 1 12 7 34 14 36 15 2 1 13 11 35 16 18 38 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 4.4643 4.5336 -0.4076 -1.2976 -2.3414 2.1816 2.2542 3.6408 3.7154 4.049 1.6626 1.2656 1.6287 0.3474 -0.6452 0.6378 -2.1 -0.6407 -2.6199 -4.0449 -1.896 -4.5934 -1.9127 -6.0038 -1.8777 1.5443 2.1153 3.8009 3.9458 3.4592 5.1197 2.2648 0.6645 1.3004 2.5195 0.3079 -0.5173 0.7614 -2.7416 -2.2048 -0.6409 -0.7157 -2.5897 -1.9551 0.4996 -4.0613 -4.7079 -1.9837 -2.777 -3.9399 -4.5995 -2.8275 -1.0638 -6.688 -6.0237 -6.378 -1.2879 -0.7375 0.5861 4.8473 -2.5281 -1.2492 -0.3264 1.0111 -0.498 1.4298 0.9031 -1.4827 2.0189 -2.8375 2.6013 3.6168 -3.3557 3.2111 -2.6302 2.1411 1.6767 -3.3574 0.6604 -3.5986 0.2251 -2.3275 -0.2163 0.8287 -1.2608 2.4835 1.3371 0.973 -1.5829 -1.2252 2.2881 -3.4474 2.3436 3.8194 -4.3505 4.0989 2.8653 -1.6009 -2.5421 2.5368 1.2692 5.1304 1.2408 2.5506 -4.3251 -2.77 -0.219 1.0969 -4.1362 -4.2298 1.0796 -0.2449 -0.5007 -1.7092 -0.1995 -0.8665 -0.7857 -2.6983 -1.1418 0.4955 -0.2912 0.9548 -0.0324 1.3447 -0.3486 0.1934 0.3035 -0.5915 -0.0992 1.0449 -0.3726 1.3479 0.592 0.2731 0.8467 1.2754 -0.6659 0.9077 -1.4863 1.3839 -1.3652 1.7196 -0.2057 2.1561 1.5629 -1.2618 -0.7206 1.2466 0.1651 -1.6473 0.9705 1.4647 -0.2947 -1.4096 0.9777 2.4395 1.6147 0.5707 -0.5784 -0.7336 0.2494 1.3564 1.1339 1.3069 2.2807 -0.9395 -0.9511 0.8966 -0.0808 1.6364 -3.2383 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0006CA7900000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 36.1864 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.729 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10616163 171 18048036268285607257 10816530 23 16916776444030834640 1100329 8 18265618856598086337 11014199 57 17980197809685165815 12553582 1 18409441505397500381 13122387 1 18193272992823560993 13140716 1 18267580380714918184 14866123 147 18120919634938850666 19591789 44 18121783816279881794 20261772 1 18413109450417794889 21796203 349 17900863523019824457 22113638 7 18337393837519370057 23559900 14 17542497241773814904 6433294 58 17471575421624499305 6438718 38 18201998875635748694 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 485.14 8.71 6.01 1.44 3.38 0.67 0.53 2.57 -2.68 3.14 0.98 0.61 -1.08 -0.83 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 966.664 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 287.3 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 3 120 49 2 34 27 95 51 33 36 88 97 1 118 62 115 58 74 105 92 93 8 114 28 106 116 12 65 102 50 45 16 41 73 81 47 70 91 22 112 83 123 121 119 94 56 18 101 44 110 20 35 82 61 85 124 57 25 43 15 122 71 5 29 64 72 23 127 76 14 13 79 104 66 54 38 108 80 42 24 31 109 117 26 52 60 46 30 125 103 77 84 48 78 75 17 107 111 9 63 32 55 67 6 19 99 89 90 40 126 59 69 68 53 7 113 39 21 37 11 87 100 86 4 10 98 96 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 23 1 -0.28 11 0.14 12 -0.29 13 -0.29 14 -0.29 15 0.42 16 -0.29 18 0.14 2 -0.28 23 0.06 25 0.66 3 -0.68 34 0.15 35 0.15 36 0.15 38 0.15 4 -0.65 45 0.4 5 -0.57 57 0.5 7 0.14 8 0.28 9 0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 13 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 24 hydrophobe 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 3 4 5 25 anion 4 16 18 21 23 hydrophobe 4 17 19 20 22 hydrophobe 7 1 2 6 7 8 9 10 rings 25 5 5 0 2 2 0 0 1 1