41574 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 17 9 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 10 10 11 12 13 14 16 16 17 17 18 19 13 14 8 9 12 11 12 9 19 15 19 15 27 28 10 20 21 11 13 14 15 22 16 17 18 23 18 24 25 26 1 1 1 1 1 1 2 2 1 1 2 1 1 1 1 1 1 1 1 2 2 1 2 1 1 1 2 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 -2.6945 -1.2278 0.3585 1.9048 1.4479 3.6237 4.498 -0.8722 1.3767 -1.9468 2.3252 0.7225 -2.808 -2.057 3.4837 -3.7935 -3.0425 -3.9106 2.6121 -1.1603 -0.6638 0.1123 -4.478 -3.1332 -4.6778 2.7576 5.3306 4.3959 -2.6433 2.2294 -0.7545 -1.9789 1.4161 1.2946 -0.7447 -0.4294 0.1028 -0.0262 -0.6756 -1.9925 -0.9676 1.3186 -0.0327 -0.5589 1.7271 0.7885 1.9271 -1.2804 0.3829 -2.8737 -1.2778 2.7761 1.1068 2.9886 -0.2551 -1.7352 0.3346 0.6808 0.7811 -0.258 0.7391 -0.3596 -1.2565 1.4604 0.4751 0.4871 -0.169 0.3213 -0.0638 0.1519 -0.5932 -0.9625 -0.7469 -1.3042 0.2826 2.0868 2.1682 0.4511 -1.4056 -1.0128 -2.004 0.4522 -1.5548 -1.4319 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000A26600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 42.3678 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 41.203 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 18040990748219707853 10646746 165 18261387879866510876 10756046 5 18267299833524554671 10799339 124 8862944987197687621 10871710 139 15597505766551546680 11578080 2 16199855172954540281 11640471 11 16081355367616586377 12173636 292 18261661577063624373 12892183 10 10737283524303713885 13464514 151 18188776011624690570 14250199 8 18412263930371170685 14251745 187 18408881841320666832 14790565 3 18267300920964449757 16945 1 18340206293277769803 17357779 13 17977932816217607887 1813 80 13901907838270333114 18186145 218 18413114978283038210 19765921 60 17531235146154514915 19862831 5 18272367555515276189 200 152 17632296778379488665 20361792 2 15339111355947067833 20871999 31 18410564116176779647 21731516 1 15123787396688542667 221490 88 18341056319230520110 22393880 68 18410571777876137846 23402539 116 18336253656835413300 23402655 69 18338797797386984325 23557571 272 18189054372913927787 23559900 14 18413386523822881234 25 1 18261680250906219810 2748010 2 18123750017536789499 2838139 119 16806750532528711108 2871803 45 18339073899739363823 3082319 5 18341609274562675263 3323516 105 18342451599428087161 4028521 119 18187078447376094469 4280585 95 17480874026195588070 4371632 12 12889998941373083232 474 4 17313108540072514159 5262128 65 18059868246076956164 93112 12 18411417289153212695 9709674 26 18412541046019022279 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 360.7 7.47 2.44 1.1 1.97 0.34 0.03 -0.75 3.43 -0.73 -0.19 -0.18 -0.04 0.74 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 792.397 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 195.7 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 16 24 6 3 30 17 27 4 13 14 5 28 29 18 23 21 7 20 10 19 11 9 22 8 15 12 2 25 26 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 26 1 -0.18 10 -0.14 11 0.23 12 0.04 13 0.18 14 0.19 15 0.41 16 -0.15 17 -0.15 18 -0.15 19 0.47 2 -0.19 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.4 28 0.4 3 0.05 4 -0.57 5 -0.57 6 -0.62 7 -0.9 8 0.4 9 0.11 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 7 cation 1 7 donor 3 3 4 12 cation 3 3 5 9 cation 3 5 6 19 cation 5 3 4 9 11 12 rings 6 10 13 14 16 17 18 rings 6 5 6 9 11 15 19 rings 19 0 0 0 0 0 0 0 1 3