5765248 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 8 8 8 8 7 7 6 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 2 3 3 4 5 5 5 6 6 6 7 7 7 7 8 8 9 9 10 11 11 12 13 13 14 15 15 16 17 17 18 19 20 20 21 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 29 10 21 12 19 29 18 8 12 34 14 18 39 8 9 30 31 32 33 10 11 13 15 35 14 16 36 17 16 37 38 19 40 20 22 23 24 41 42 43 25 44 26 45 27 46 29 49 28 47 28 48 50 51 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 2 2 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 14 6 12 17 19 40 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 1.7697 -0.2163 -3.9232 0.799 0.5515 -1.3692 2.8706 1.7283 3.3391 2.7655 4.3578 -0.3338 3.2105 -1.4962 4.8028 4.2293 -2.5955 -0.2231 -3.7876 -0.2639 1.2409 -4.9269 0.5166 -1.0823 -5.8199 0.4786 -1.1202 -0.3397 -5.1626 3.7129 2.5686 1.4318 2.0476 0.3337 4.8116 2.8115 5.5951 4.5755 -2.1798 -2.5971 0.7589 1.9985 0.4599 -5.1015 1.1578 -1.6788 1.0861 -1.751 -6.8176 -0.3678 -5.4244 1.1019 2.1523 0.0428 -0.3483 2.4565 -0.121 3.0195 3.2196 1.5872 0.6975 1.1561 1.9807 -0.6233 1.2285 -0.1646 -1.0543 1.9414 -0.8289 1.3773 -2.2851 0.1267 2.0468 -3.169 -2.7683 1.0602 -4.5359 -4.1351 -5.0189 -0.1419 3.6621 3.3662 4.274 2.9504 2.3313 1.8382 -1.3706 -0.5006 -2.0829 -0.6117 3.0151 -0.6965 -0.224 0.6203 3.1123 -2.8121 -2.1137 -5.2242 -4.5109 1.2069 -6.0829 -1.1642 2.1075 -2.5251 0.337 -1.3617 -0.3614 -0.5526 0.2842 -0.7088 0.3616 1.27 -0.4882 -1.3136 1.3283 -0.7365 -0.4296 0.4786 -0.4298 -0.8785 0.1206 -0.5849 3.0036 0.5024 -1.3302 0.4362 0.9843 -1.0545 0.7119 -0.0335 0.8628 -0.0025 1.2808 -0.7254 -1.7222 0.6234 -1.2022 2.0053 -1.0921 0.522 -0.1907 -0.6063 2.4656 3.7126 3.5914 0.4449 -2.1318 1.0646 -1.6349 1.5123 1.3719 0.1825 1.0931 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0057F88000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 81.226 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.674 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18341616988614063180 11112662 9 18334572447643029931 11513181 2 18129105691516137774 12156800 1 16446486690627037546 12160290 23 17907260546046936407 12788726 201 16893723219939113429 13692114 37 18340214111063227799 150020 26 17833521541237635282 16728300 4 17317865985648476466 17818456 19 17978231887448418487 19930381 70 18121782720910383478 20028762 73 18343578569040613775 20739085 24 18334584503300212365 22956985 138 17901104114303070547 23559900 14 17685495343357488471 463206 1 16462483812054661414 6442390 28 18412824685532987203 81228 2 17906696505308796414 9896288 288 17621039094088779680 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 563.37 8.95 5.6 1.78 7.35 8.16 0.65 -6.25 3.19 0 -1.47 -0.68 -0.36 0.12 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1212.682 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 307.7 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 125 93 87 95 154 43 72 78 59 149 129 97 116 110 7 141 103 83 53 144 45 75 61 155 86 58 82 33 126 81 96 44 113 152 34 117 137 119 143 47 109 37 14 52 108 10 57 123 130 120 76 135 31 142 131 127 30 71 39 134 157 18 128 49 27 112 70 40 160 102 156 106 139 48 105 41 94 90 28 118 22 136 51 122 38 24 145 35 150 77 23 84 63 114 111 26 146 140 79 121 68 5 46 153 29 92 25 20 54 151 138 13 98 124 55 60 107 66 148 159 99 74 6 133 132 64 62 158 36 91 73 88 21 89 65 4 16 100 42 9 3 50 15 80 56 69 2 32 11 85 67 19 8 147 101 17 115 12 104 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 44 1 -0.36 10 0.08 11 -0.15 12 0.62 13 -0.15 14 0.12 15 -0.15 16 -0.15 17 -0.11 18 0.54 19 0.09 2 -0.57 20 0.09 21 0.28 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.01 3 -0.28 34 0.37 35 0.15 36 0.15 37 0.15 38 0.15 39 0.37 4 -0.57 40 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.73 50 0.15 51 0.15 6 -0.54 7 0.14 8 0.3 9 -0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 10 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 donor 5 3 19 22 25 29 rings 6 20 23 24 26 27 28 rings 6 9 10 11 13 15 16 rings 29 0 0 0 1 1 0 0 1 4