69529142 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 17 8 8 7 7 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 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 11 12 13 14 14 15 16 17 17 17 14 6 7 10 17 12 16 15 16 10 11 8 18 19 14 20 21 11 12 15 13 22 13 23 24 25 26 27 28 29 30 1 1 1 1 1 1 2 2 1 2 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 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 -3.8938 -1.7748 -1.3271 3.2814 4.1559 -0.5315 -2.3617 -3.8767 1.8139 -0.3058 0.527 2.0544 0.977 -4.3572 2.9147 4.2653 -1.5608 -1.9855 -2.0934 -4.3403 -4.2219 0.3626 1.1346 -3.9539 -5.449 2.8264 5.2513 -2.4075 -1.8099 -0.6835 0.1111 0.6037 -1.9831 -0.9857 1.2025 0.2103 1.6951 1.5311 0.7116 -1.0836 1.1114 -0.5927 -1.4738 0.2313 1.563 -0.0669 -2.7853 1.7556 2.6258 2.3869 1.5441 2.1236 -2.4911 -0.6428 0.1736 2.5899 -0.3901 -3.4453 -2.1569 -3.4003 -2.0922 0.9406 0.0275 -0.6362 -0.1319 0.5508 0.2331 0.2519 0.2105 0.0948 0.6098 -0.2518 -0.3007 -0.3794 0.2452 -0.5554 1.1833 -0.7951 0.746 -0.2526 1.2931 0.9729 -0.6559 0.1398 -0.3329 0.5876 -0.8666 0.9762 2.0443 1.4074 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0424EE3600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 59.1478 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.483 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10608611 8 18341618174009511696 11543360 7 16845568725252478388 12119455 92 17604141545604185365 12138202 97 18260546757703159995 12670546 177 18060416906616038317 12730499 353 18044381513890373105 12892183 10 12180146266677706605 13380535 76 18413111640998626970 13583140 156 17022622004652514993 14576447 43 17917698115666395869 14897335 6 18412265034362005360 14911166 2 18270130019710019684 15209294 21 13262398847383918701 16945 1 18198080100783969962 17349148 13 18272079462252542370 17357779 13 17977091681316807671 18186145 218 18336823104879246229 200 152 17346599685650311942 20602899 9 16272214093255448255 20645477 70 18060146435778193118 21524375 3 18410856516690259627 21634736 98 17844225510557001293 22182313 1 18127711489755703278 231179 274 17603579712263399580 23382010 3 18341884199798805121 23402539 116 18342172228690218852 23402655 69 18130223749028766949 23559900 14 18413111671843827466 25 1 18339359665214004951 2748010 2 18200043957357927162 2871803 45 18341315735740404629 4028521 119 18335976519701831861 4175511 318 17530684316535602853 4990 188 17703795777735244788 633830 44 18340206276530579485 69090 78 18412827975419621400 81228 2 17971759032425311323 83771 10 9511458913991492880 9709674 26 18272942608839759006 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 330.02 8.02 2.21 1.13 0.36 1.2 -0.43 -2.97 -2.79 0.73 0.71 1.13 0.17 0.36 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 688.262 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 189.1 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 55 63 30 25 79 4 60 37 44 23 51 31 33 36 69 5 15 62 68 11 39 64 71 41 13 34 72 74 48 14 57 38 18 3 2 73 29 54 75 76 45 59 7 28 19 65 40 35 24 22 10 50 58 66 70 26 46 53 61 27 16 56 43 9 47 17 21 49 42 77 12 52 6 20 8 67 32 78 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 19 1 -0.29 10 0.08 11 -0.15 12 0.31 13 -0.15 14 0.29 15 0.16 16 0.47 17 0.28 2 -0.36 22 0.15 23 0.15 26 0.15 27 0.15 3 -0.36 4 -0.62 5 -0.62 6 0.08 7 0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 2 acceptor 1 3 acceptor 1 5 acceptor 3 4 5 16 cation 6 4 5 9 12 15 16 rings 6 6 9 10 11 12 13 rings 17 0 0 0 0 0 0 0 1 1