24790871 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 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 1 1 1 1 1 1 1 1 1 2 3 3 4 4 4 5 5 5 6 6 7 7 7 7 8 8 9 9 9 10 10 10 13 13 13 14 14 15 15 15 16 16 16 17 18 18 19 20 20 21 21 22 23 23 24 24 25 25 25 26 26 26 27 27 28 11 12 17 26 8 11 13 12 15 38 19 27 8 9 12 29 30 31 10 32 33 11 34 35 14 36 37 17 18 16 39 40 19 41 42 20 21 43 23 22 44 22 45 46 24 25 28 47 48 49 50 51 52 53 28 54 55 2 2 1 1 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 1 1 1 1 1 2 1 1 2 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 7 8 9 12 29 3 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 -1.4272 -0.0492 -2.1108 -1.8739 1.555 4.3331 0.0154 -1.4809 0.7602 0.4318 -1.045 0.4808 -3.2884 -3.6767 2.2034 3.6824 -3.0693 -4.6564 3.9123 -3.4415 -5.0288 -4.4212 3.693 3.92 3.2286 -1.5429 4.5431 4.3532 0.2049 -1.8358 -2.0111 0.4765 1.8432 0.8319 0.9228 -3.859 -3.5456 1.9028 2.1157 1.6559 4.1684 4.1857 -5.1385 -3.0139 -5.7914 -4.7117 3.7612 2.1494 3.7512 3.4265 -0.7997 -1.0075 -2.291 4.8786 4.5351 -2.5707 0.549 0.5005 -1.7867 0.2333 -0.5463 -1.5376 -1.6838 -2.5644 -2.4079 -2.293 -0.14 -1.5762 -0.1312 1.5204 1.4038 0.841 0.2346 0.7375 2.1792 1.5727 2.545 1.4367 0.7757 2.852 1.5579 -1.156 -0.5454 -1.7405 -2.6024 -0.8444 -3.5724 -2.4753 -3.2709 -1.5161 -2.2094 -1.9174 -0.4083 1.988 2.154 2.3844 0.8063 -0.5106 2.9882 1.8578 3.5867 1.2757 2.9065 3.4679 3.3202 1.1064 2.2752 2.0394 -2.1859 -1.081 -2.026 0.5839 -1.7435 0.1127 2.241 0.4915 1.7482 1.5191 0.9126 -0.5611 -0.8856 1.4515 -0.1667 -0.0423 2.1362 1.7758 -0.8371 0.8806 0.4415 -0.7086 1.009 0.2145 -0.7344 -1.9366 -0.7394 -2.514 -0.6967 -1.926 2.8107 2.0032 1.9827 1.2412 1.0565 -1.1062 -0.9681 0.5238 -1.1762 2.9475 3.1234 1.4349 1.8107 2.5484 1.5076 -1.2905 1.7278 0.3156 -2.888 -0.5723 -0.0028 -1.7111 -3.1796 -1.8826 -3.1529 -0.6339 -2.8506 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 017A475700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 74.208 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.598 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10670039 82 18186522094213001252 11578080 2 18128822022417637224 11595378 159 16153708682837298751 12156800 1 13773906044829189076 12422481 6 18041838389826785652 12596602 18 15357994368320641605 13083527 12 8357955772165728507 13224815 77 16081356466996592020 13544653 18 9295283945760357055 13642711 20 17631458869073202479 14251751 93 18334851731932971469 14251757 17 17846777442347688282 14341114 328 16660371367831930161 14840074 17 17023194820662656517 14910302 57 17845366829016745111 15210252 30 16465587063238114461 15664445 248 16468389284359122606 17349148 13 12607409909346463968 17809404 112 15769772485799286526 21315759 227 13182153267616576125 21864079 5 17313369141629790636 23559900 14 17346597526036052394 2637199 183 17676212355599446000 3298306 158 18131072584731933215 3729539 64 17843701975165489062 392239 28 16226055474430352889 4098825 35 18336838567304843780 445580 13 14923944552860031407 445580 8 17822006488945712893 469060 322 13696998556392866987 5161694 15 17988925586978480728 5895379 119 18262793103320303656 7399639 24 16551404503941583978 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 543.68 10.25 3.15 2.3 0.46 0.35 0.1 -5.62 0.79 -0.97 0.49 1.21 -0.24 0.21 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1151.257 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 300.9 Conformer RMSD 7 2009.12.11 1.6 Diverse Conformer ID List 6 2012.02.08 1 63 65 55 104 61 75 73 69 48 93 62 24 50 8 59 33 19 25 15 27 80 64 52 71 42 49 36 100 3 31 47 40 101 37 81 97 46 76 16 92 57 91 5 23 70 51 74 32 30 96 7 66 102 85 45 43 38 68 14 21 78 18 86 99 67 54 13 29 60 82 41 79 72 98 11 103 90 12 34 26 88 28 17 77 95 20 22 84 53 87 6 89 58 39 44 9 56 4 94 35 2 83 10 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 35 1 -0.57 10 0.06 11 0.57 12 0.57 13 0.44 14 -0.14 15 0.3 16 0.14 17 0.08 18 -0.15 19 0.17 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.14 24 -0.15 25 0.14 26 0.28 27 0.16 28 -0.15 3 -0.36 38 0.37 4 -0.66 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.73 54 0.15 55 0.15 6 -0.62 7 0.06 8 0.3 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 5 donor 1 6 acceptor 6 14 17 18 20 21 22 rings 6 4 7 8 9 10 11 rings 6 6 19 23 24 27 28 rings 28 1 0 1 0 0 0 0 1 4