53480479 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 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 2 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 18 19 19 20 20 20 21 21 21 22 22 22 4 5 23 55 23 5 6 24 7 25 8 26 27 9 28 29 10 30 12 31 11 32 13 33 34 15 35 14 36 37 16 38 39 17 40 41 18 42 43 19 44 45 46 47 20 48 21 49 50 22 51 52 23 53 54 1 1 1 1 2 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 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 1 5 6 24 3 1 5 1 4 7 25 3 1 8 6 30 10 32 11 2 1 9 7 31 12 15 35 1 1 17 15 44 19 48 20 2 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 3.718 -5.7609 -3.6907 3.3566 3.0496 2.2944 3.9163 1.5644 3.4254 0.2355 -0.4819 2.5501 -1.3272 -0.503 1.9511 -1.3803 0.4512 -0.5611 -0.3073 -1.8078 -2.3787 -3.9023 -4.4115 4.152 2.0377 2.7585 1.5743 4.0625 4.9282 2.1759 3.8099 -0.3775 0.2279 -1.1396 2.2692 -1.8289 -2.1173 0.2912 -0.0165 2.3064 2.263 -1.8889 -2.157 -0.0324 0.2019 -0.0615 -1.2081 0.169 -2.186 -2.1808 -1.9473 -2.0439 -4.2423 -4.3439 -6.0804 -0.6369 -0.227 -1.0968 -1.4823 -0.0129 -2.4623 0.9345 -3.027 1.2282 -2.9629 -3.5192 2.2017 -2.4708 -1.2814 3.12 -0.2757 3.0772 0.8869 2.7853 2.7471 1.3505 1.2631 -0.1392 -1.8743 0.333 -3.305 -2.0281 1.8524 0.5176 -3.5104 0.6099 -2.4884 -3.9657 -4.3288 2.3503 -2.954 -2.108 -1.6427 -0.7704 2.9355 4.143 -0.7715 0.11 3.3261 0.5379 1.4184 1.5969 2.5521 3.4485 3.1006 0.6419 1.0134 1.5941 1.9123 -1.1426 -2.2933 -1.0938 -1.4441 -1.1937 -1.1894 -1.5184 -0.4159 -0.3241 0.9728 -0.1557 1.0401 1.2653 1.7702 2.2731 0.2404 3.0194 0.2699 3.557 -0.7974 -0.7685 -1.044 -0.9744 -1.1952 -0.5751 -1.3473 -2.0461 -2.2245 -0.9955 -0.3175 0.4341 1.7796 -0.9181 1.7473 0.7019 2.3051 2.6175 1.1003 2.9377 1.434 -0.7762 0.4857 3.8543 2.3487 1.2115 4.26 2.7448 4.0813 -1.7464 -1.5219 0.2009 -0.3239 -2.0342 0.0131 -1.7382 -1.2416 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 03300C1F00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 8.1445 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.58 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10816530 23 17477754045760640577 11244481 83 14834116746246027519 114674 6 18341039778958172180 12100795 323 17834116720398687780 12156800 1 17051278683903007794 12467345 10 17560532707266286377 12539745 222 12750424470074374724 12596599 1 17273147778030437220 13402501 40 18339357565070086036 14251757 17 18412820304987747983 14251764 3 18261678159478848603 19930381 70 18339916026740368125 20429585 67 18262250945519281731 20567600 347 17968363564234935067 20764821 26 18191608375131864440 238 59 18263650575891101594 35225 105 17313374677763384038 437795 51 17969236551573506161 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 455.72 7.71 4.83 2.86 5.87 0.86 2.76 -0.87 -5.8 -1.35 0.24 0.83 0.56 2.1 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 868.475 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 279.1 Conformer RMSD 7 2011.09.13 1.6 Diverse Conformer ID List 6 2012.02.08 1 55 114 17 85 15 48 79 97 73 46 51 83 92 45 65 88 94 70 68 67 74 69 31 13 117 109 107 116 111 20 21 56 22 42 34 66 118 86 80 7 71 77 104 115 12 18 81 54 32 63 24 112 49 57 96 76 27 99 62 26 29 89 78 14 61 110 75 82 10 98 44 33 53 101 41 47 43 6 87 52 95 103 25 105 60 19 37 119 4 16 28 5 102 59 113 39 64 35 23 84 58 91 93 38 40 36 90 8 9 2 11 120 72 50 106 108 30 100 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 27 1 -0.3 10 -0.29 11 0.14 12 -0.29 15 0.28 17 -0.29 19 -0.29 2 -0.65 20 0.14 22 0.06 23 0.66 24 0.1 25 0.1 3 -0.57 30 0.15 31 0.15 32 0.15 35 0.15 4 -0.05 44 0.15 48 0.15 5 -0.05 55 0.5 6 0.23 7 0.23 8 -0.29 9 -0.29 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 14.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 18 hydrophobe 1 2 acceptor 1 3 acceptor 3 2 3 23 anion 4 19 20 21 22 hydrophobe 5 10 11 13 14 16 hydrophobe 23 2 0 2 3 3 0 0 1 1