60193151 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 52 53 54 55 56 57 58 9 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 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 1 1 1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 6 7 7 8 8 8 9 9 10 10 11 11 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 20 20 21 22 22 23 23 24 24 25 25 26 26 27 28 28 29 29 31 31 31 21 14 47 30 31 7 10 13 9 12 39 7 8 9 32 11 33 10 34 35 14 36 37 38 12 15 16 17 40 41 42 43 18 44 19 45 21 22 19 20 46 25 26 23 24 48 27 49 27 50 28 51 29 52 53 30 54 30 55 56 57 58 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 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 2 1 2 1 1 1 1 2 1 1 1 2 1 1 2 1 1 1 1 1 1 6 7 8 9 32 1 1 7 4 6 11 33 1 1 9 5 14 6 36 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 52 53 54 55 56 57 58 -0.2677 3.268 -6.6637 2.1125 2.2024 3.3712 2.0341 3.7557 3.3358 3.3662 0.8224 0.965 1.9722 3.2876 -0.4637 -0.1753 1.9696 -1.5862 -1.4411 -2.8987 0.8317 3.1084 0.8327 3.1092 -4.0241 -3.0388 1.9714 -5.2892 -4.3039 -5.4291 -6.7347 4.125 1.9538 4.8227 3.1879 4.2429 4.1712 3.238 2.2414 1.0306 2.7658 4.1723 2.3935 -0.556 -0.0821 -2.2782 3.245 4.0018 -0.0535 3.9956 -3.9611 -2.1962 1.9719 -6.1618 -4.342 -7.7897 -6.202 -6.3962 -2.7171 5.0841 -0.6309 -0.5796 3.3702 1.4445 0.7987 0.6793 2.9617 -0.7348 1.5315 2.7592 -1.6048 3.6921 0.9869 3.3728 -2.9911 1.6205 2.8097 1.0386 -3.4769 -3.7901 -4.7619 -5.0753 1.8607 -0.3446 -5.5612 1.2996 -0.9059 -0.0838 -2.0521 1.1961 0.819 0.7667 1.016 3.2874 -1.1541 -1.3642 4.2699 -1.4711 -1.5166 3.4559 3.4333 0.0738 4.3083 3.3238 5.5305 -3.4271 -5.14 -5.6978 2.9442 -1.0257 -6.5617 1.9449 -1.9875 -2.3138 -2.4158 -2.5424 -0.2278 1.1287 0.3878 0.0769 -0.7757 0.2087 0.6183 -1.0528 0.034 -0.6722 0.0555 -0.6207 1.1045 1.3781 0.2251 -1.1654 0.517 -0.3055 -1.0088 -0.1281 -0.127 0.6184 -0.6696 0.0759 -0.0673 -0.016 -0.5681 0.1058 0.1571 0.2179 0.4953 0.9716 1.7138 -1.2801 -1.9281 -0.4909 -0.055 -1.5584 -1.2411 1.6523 1.8595 1.9784 1.9548 0.8071 -1.7136 -1.4728 1.9922 1.1192 -1.1706 0.1553 -0.119 -0.0898 -0.9904 0.1594 0.2301 0.6273 1.3805 -0.4237 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0396797F00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 110.2375 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 56.039 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10074138 170 17404827807714371112 10411042 1 17977947886714692755 11014199 57 17835524817053096074 11093857 51 18041859405455284838 11115154 58 16687051893448626604 11488393 25 18263096447726913826 11513181 2 18056487385118483710 13140716 1 18267015232012313872 1361 2 18265052608220473635 13692114 37 18055066833796686316 13785724 45 17981899540579657415 138480 1 18194682570777670434 14028597 1 17774183291631759875 14363568 33 18339647728739353274 14790565 3 18194403531210797597 14863182 85 18189623902346167021 15320467 1 18409732876522478599 15400415 2 18194964273857854257 15419008 42 17970320717056430421 15927050 60 18197217164307941766 16067690 210 11413681693708016995 16728300 4 17534868989604562864 17492 89 18337954489939393227 17859628 70 18411136918046420177 17909252 39 18336268950887082481 18365409 1 17689721187022604589 18681886 176 18116152362594675748 19319366 153 18200305662468480885 1979834 28 18410287025844376009 20028762 73 18341895246212324822 20775530 9 17905601103832775843 21133410 32 16232018087312789882 21197605 99 18119254098008017195 21344244 181 18269296671843345188 23379529 103 17762339110957717806 23559900 14 18193828259212709313 3421961 26 18337670811079996233 4015057 19 18049989005885483373 4280585 95 17396415014627036362 4461854 278 17832161776267336379 4616759 239 16613608851041716082 463206 1 17904767674029282703 5309563 4 18194401095801083327 5776283 40 18267040508337631860 613672 6 17689129245992760622 6442390 28 18267018556243550760 653340 110 17332237010376233096 6700243 42 16980141016200129350 9658208 31 17981048836418433768 9777508 108 17621029198273016688 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 608.99 10.88 8.01 0.98 22.63 4.9 0.03 5.03 1.69 -11.27 -0.04 -0.56 -0.52 1.38 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1342.494 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 329.5 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 30 8 15 25 32 40 21 37 39 22 31 27 34 42 10 35 20 11 28 5 23 26 9 29 38 2 14 18 41 16 6 17 43 33 4 12 24 7 19 13 3 36 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 40 1 -0.19 10 0.27 11 -0.14 12 0.1 13 0.41 14 0.28 15 -0.15 16 -0.15 17 -0.14 19 -0.15 2 -0.68 21 0.19 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.36 30 0.08 31 0.28 39 0.4 4 -0.81 44 0.15 45 0.15 46 0.15 47 0.4 48 0.15 49 0.15 5 -0.87 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 7 0.41 9 0.37 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 cation 1 5 cation 1 5 donor 5 4 6 7 8 10 rings 6 11 12 15 16 18 19 rings 6 17 21 22 23 24 27 rings 6 20 25 26 28 29 30 rings 6 5 6 7 9 11 12 rings 31 3 3 0 0 0 0 0 1 1