5312531 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 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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 14 15 15 15 16 16 17 17 17 18 18 18 18 19 19 20 21 22 56 22 4 5 23 24 6 25 26 7 27 28 8 29 30 9 31 32 10 33 34 11 35 36 37 38 39 12 40 13 41 16 42 43 15 17 44 45 19 46 47 20 48 22 49 50 20 21 51 52 21 53 54 55 1 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 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 11 9 40 12 13 41 1 1 16 13 48 20 18 54 1 1 19 15 53 21 18 55 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 -1.6269 -2.4646 -2.1371 -2.6778 -0.6141 -4.2036 -0.1269 -4.684 1.4022 -6.2033 2.0511 2.9175 3.342 0.1746 1.5984 4.3112 -0.0954 2.5189 1.8415 3.9485 2.2413 -1.5135 -2.4909 -2.5813 -2.2619 -2.2915 -0.1818 -0.2566 -4.6198 -4.594 -0.498 -0.5548 -4.3118 -4.2764 1.7535 1.6762 -6.6395 -6.6035 -6.5273 1.8023 3.3314 3.8509 2.4744 -0.022 -0.5384 2.3256 1.7799 5.3703 0.5901 0.0607 1.8478 2.2208 1.6718 4.7287 2.3955 -2.554 -0.4649 1.3207 -1.8744 -0.6049 -2.0319 -0.4712 -3.3445 0.786 -3.4703 0.8705 -2.3998 -1.4979 -1.4539 2.0097 2.5697 -0.3324 1.2322 1.352 3.3568 0.9201 2.8048 0.7237 -1.9025 -2.7441 0.27 -0.5678 -1.1767 -1.9745 -1.3561 -0.4723 -3.4181 -4.1902 0.785 1.6764 -3.484 -4.4422 0.0073 0.9044 1.7757 -2.3673 -0.771 -2.3886 -1.3635 1.3611 2.8412 1.7546 3.2287 -0.5602 0.379 1.8608 0.7413 1.1655 4.4292 1.6545 3.4778 -0.785 3.0736 1.943 -0.4463 -1.1151 -0.4573 -1.1689 0.1685 -1.8944 0.1571 -1.9082 0.9865 0.5016 -0.9375 1.1158 1.0441 -1.1762 2.4017 -1.6452 -0.2122 -1.4919 -1.3687 2.43 0.5916 -0.9468 -0.6023 -2.1418 0.0734 -1.4929 -1.666 -0.1436 1.1986 -0.3833 -2.9253 -1.402 -0.8791 0.5854 -2.4209 -0.8898 -2.4309 2.0442 1.1967 -1.2037 -1.6008 0.2534 1.0362 1.1363 1.9021 -1.0847 2.4571 3.2843 -1.0342 -2.6855 -0.1715 -1.6758 -2.2108 3.0901 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0051101300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 9.7327 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 25.43 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11578080 2 16081670888698955610 12156800 1 16525765679867998808 13617811 41 17685195567974049223 13642711 20 16524140524426196201 13947920 24 16320079464008594652 14114206 34 17911839934846820356 14251757 17 18126282184468274303 14468879 13 17605557858462387741 15210252 30 18337380544268385350 15322687 12 18335972138782384127 20600515 1 18054193705679698098 21315764 21 18260552250766021196 238 59 18261117404185130640 2803657 2 18341908406572088874 3524813 1 16396353681128184982 552612 73 18335988679456210979 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 441.01 8.83 4.29 2.66 11.55 0.98 1.82 -2.06 -8.09 -3.31 0.29 1.67 -1.32 -0.49 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 823.406 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 273.4 Conformer RMSD 7 2009.12.11 1.4 Diverse Conformer ID List 6 2012.02.08 1 129 132 140 18 55 134 68 114 23 33 136 60 108 56 64 88 28 104 61 11 17 4 72 49 29 19 155 5 151 54 156 142 102 45 62 121 9 148 30 48 112 47 119 26 107 137 27 157 90 8 95 7 100 35 84 86 39 82 59 116 77 2 110 149 113 101 123 161 14 51 150 10 120 71 94 80 126 143 87 96 111 40 115 22 83 63 153 147 145 152 16 162 93 106 24 32 50 3 67 31 98 43 15 158 160 58 92 139 75 6 146 53 34 38 21 118 25 124 36 42 122 105 138 44 103 85 135 141 97 41 133 131 154 78 52 79 69 73 127 74 89 13 99 159 144 70 130 66 20 57 125 81 37 91 128 109 65 46 76 12 117 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 21 1 -0.65 11 -0.29 12 -0.29 13 0.28 15 0.14 16 -0.29 17 0.06 18 0.28 19 -0.29 2 -0.57 20 -0.29 21 -0.29 22 0.66 40 0.15 41 0.15 48 0.15 53 0.15 54 0.15 55 0.15 56 0.5 9 0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 15 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 acceptor 1 10 hydrophobe 1 2 acceptor 3 1 2 22 anion 4 14 15 17 19 hydrophobe 22 0 0 0 3 3 0 0 1 1