16122048 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 17 8 8 7 7 7 7 7 7 7 7 7 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 2 2 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 14 14 14 15 15 16 17 17 17 18 19 19 20 21 22 22 23 24 27 27 28 28 29 18 21 42 23 16 19 23 15 26 38 16 25 20 24 27 20 25 41 21 26 22 44 45 25 48 49 26 50 51 14 15 16 30 17 19 31 18 21 20 18 22 32 33 34 35 36 37 39 40 24 28 29 43 29 46 47 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 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 1 1 1 1 1 2 2 1 1 1 1 13 14 15 16 30 1 1 14 13 17 19 31 1 1 15 5 13 18 21 1 1 16 4 13 6 20 2 1 17 14 22 18 32 2 1 18 1 17 15 33 2 1 20 7 16 8 36 2 1 21 2 15 9 37 2 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 -3.7058 -1.1515 2.8226 1.0996 -2.3517 0.4599 2.9011 1.3305 -2.0789 -2.7278 0.9131 -2.4028 -0.796 -1.2308 -2.0848 0.5888 -2.5125 -3.1695 0.0128 1.5091 -2.1316 -3.4126 2.434 3.3227 0.8701 -2.2856 3.969 4.7018 5.1068 -0.6147 -1.4376 -2.2494 -4.0734 0.1257 0.0811 1.212 -3.1023 -2.477 -4.3204 -3.7263 1.7755 -1.1244 3.8375 -2.4551 -3.3718 5.3469 6.1165 0.5963 1.2511 -2.3472 -2.5509 0.8414 -1.5902 2.9916 1.4899 -1.0806 -0.57 -0.3777 -2.0533 -2.8915 4.0874 -2.8227 -3.1713 0.4032 1.6132 -0.4261 0.1045 2.0449 0.689 2.476 -0.8106 -1.665 2.8837 1.8632 0.83 -1.7977 -2.4352 -1.1049 0.8482 -0.3695 0.7516 1.3171 2.6386 0.4828 3.0856 3.1246 -0.8704 -1.7292 -0.5882 3.166 2.3074 -2.9179 -2.4646 -2.0813 4.6509 4.659 1.662 -0.6736 -2.6998 -3.7416 -4.1837 -2.7293 2.3948 2.4325 -0.6232 -0.3421 -0.8016 -1.5129 0.6526 -0.0298 0.5361 -1.0807 -2.1865 -1.8152 0.4241 -0.424 0.4612 -0.1743 0.2666 0.6914 -0.4152 0.6776 1.4064 -0.6282 -0.3268 0.1513 -1.2897 -0.6741 1.1054 0.2624 0.8616 1.4563 -1.4623 1.1538 0.1071 -1.3164 0.4647 1.7282 1.91 -1.6775 -0.0834 -1.5059 0.2546 2.8564 1.5518 -0.2765 -1.6256 -0.0398 1.099 -3.1421 -1.9226 -1.797 -2.7158 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00F600C000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 110.8707 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 92.098 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10616163 171 18410295847612281832 10906281 52 18338246993949268173 10948715 1 18193548970110250913 121448 382 12895063007728910556 12422481 6 18269297749600983819 12633257 1 18335993007754357256 12788726 201 18265592391051748115 13004483 165 18125708235262305287 13140716 1 18339650047758215712 13224815 77 18337396062169666720 13583140 156 17531243916140506089 14223421 5 18335991955555960448 15131766 46 15503812743401019708 16945 1 18408605837889288924 21033648 29 18126548051371178720 22182313 1 18122078506828985213 23227448 37 18409445864751810725 23559900 14 17830186709897054566 2748010 2 18049739420618653205 4340502 62 17417267467596048835 5104073 3 18411974798248279656 7097593 13 18187358788676760858 90525 40 18271245031537332302 9862522 239 18413385423546466268 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 542.11 7.31 3.94 1.68 6.37 0.57 0.31 2.4 2.53 -2.98 -1.97 -1.05 -1 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1209.098 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 292.6 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 38 1 -0.29 10 -0.99 11 -0.85 12 -0.85 15 0.37 16 0.55 18 0.29 19 0.3 2 -0.68 20 0.62 21 0.53 22 0.27 23 0.71 24 -0.24 25 0.55 26 0.55 27 -0.3 28 -0.15 29 -0.15 3 -0.57 38 0.4 4 -0.66 41 0.4 42 0.4 43 0.15 44 0.36 45 0.36 46 0.15 47 0.15 48 0.4 49 0.4 5 -0.82 50 0.4 51 0.4 6 -0.7 7 0.05 8 -0.82 9 -0.7 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 18 1 10 cation 1 10 donor 1 11 donor 1 12 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 5 donor 1 7 cation 1 8 donor 4 5 9 12 26 cation 4 6 8 11 25 cation 5 13 14 15 17 18 rings 5 4 13 14 16 19 rings 5 5 9 15 21 26 rings 5 6 8 16 20 25 rings 5 7 24 27 28 29 rings 6 4 7 16 20 23 24 rings 29 8 8 0 0 0 0 0 1 9