70640602 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 9 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 9 10 10 11 11 11 12 13 13 14 14 15 16 17 19 12 10 13 11 27 14 28 10 15 16 16 17 15 19 18 19 18 30 31 12 20 12 13 21 22 14 23 24 25 17 26 18 29 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 10 2 5 12 20 3 1 11 3 12 13 21 1 1 12 1 10 11 22 1 1 13 2 11 14 23 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 2.1322 1.9581 3.7093 4.2835 -0.3174 -1.6354 -1.9936 -4.2433 -4.6577 0.9493 2.6811 1.5757 3.1547 3.8981 -1.5954 -0.3931 -2.3973 -3.7697 -3.3391 0.6685 2.2684 0.8846 3.7842 3.254 4.7963 0.4821 4.4023 4.7543 -3.7534 -4.3068 -5.6506 -2.4699 0.4197 -1.1991 2.0093 0.1748 1.7558 -1.4584 -0.6836 1.4305 -0.5276 -0.4757 -1.3662 0.1777 1.4822 -0.2907 1.4068 0.704 0.4757 -1.5656 -1.1317 0.2633 -1.7136 -0.5025 2.2224 1.33 2.0027 -0.5663 2.8429 -2.4823 2.2964 1.2413 0.068 1.0174 -1.667 1.2955 0.1656 -0.6903 0.8162 0.2734 -0.7684 0.5982 -1.0266 -0.5111 0.2576 0.0363 0.2895 -0.4281 -0.2469 -0.2435 0.764 1.4678 -1.7237 -1.2834 0.8461 -0.4496 -0.5696 -0.6473 -1.9204 1.125 1.1697 -1.1549 -0.7547 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 0435E3DA00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 42.057 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.58 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 18260268529616204197 10608611 8 18409727326859697096 107287 299 18059856181687531074 10871710 139 16175104475294012940 11132069 177 18259984898497351849 12173636 292 17969777493597434541 12236239 1 16370725937479288920 13214271 11 18336539525294629437 13296908 3 18412548703998653335 13544592 145 18339368448385390567 14289901 80 17704069594732187689 14866123 147 8210267210012445460 15219456 202 18412826893071986538 15375358 24 18408316709491905377 15536298 74 18411704283168296948 16945 1 18187369800709065821 17980427 23 17531525511550244996 18186145 218 18339086994809461865 19422 9 16056608629192616350 19784866 170 18335983155115158552 200 152 17417809496310044719 20279233 1 18410012130551976883 20510252 161 18410009893370271313 20645477 56 18114462267319671541 20645477 70 17917711266629545862 20871999 31 18041007241294998767 21079973 296 18261114122803651883 23402539 116 18113610214205627950 23557571 272 18334583481129020424 23559900 14 18334297522491413006 296302 2 18341610447157448737 34934 24 18334285479460929171 449060 50 18202003278103756081 495365 180 18058994095751638291 5104073 3 18334858290537937281 633830 44 17917152689390519013 7364860 26 18265045843578599154 77492 1 15051736386693158523 81228 2 17968387736332443553 9709674 26 18408888442695898303 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 341.22 8.61 2 1.05 1.27 0.17 -0.09 -1.82 -0.15 -0.51 0.03 -0.79 0.03 1.77 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 743.118 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 188.1 Conformer RMSD 7 2012.11.26 0.6 Diverse Conformer ID List 6 2012.11.26 1 19 11 23 7 24 25 14 21 6 16 15 10 5 17 26 3 20 12 2 9 4 8 18 13 22 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 25 1 -0.34 10 0.54 11 0.28 12 0.34 13 0.28 14 0.28 15 0.11 16 0.04 17 0.23 18 0.41 19 0.47 2 -0.56 26 0.15 27 0.4 28 0.4 29 0.15 3 -0.68 30 0.4 31 0.4 4 -0.68 5 0.05 6 -0.57 7 -0.57 8 -0.62 9 -0.9 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 13 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 9 cation 1 9 donor 3 5 6 16 cation 3 5 7 15 cation 3 7 8 19 cation 5 2 10 11 12 13 rings 5 5 6 15 16 17 rings 6 7 8 15 17 18 19 rings 19 4 3 1 0 0 0 0 1 3