55310 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 15 15 15 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 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 2 2 2 2 3 3 3 3 4 5 6 7 7 8 8 9 9 10 11 12 13 14 15 19 19 19 20 20 21 21 21 22 23 23 24 4 10 11 16 5 12 13 17 6 14 15 18 19 20 21 22 31 23 32 24 33 34 35 36 37 38 39 20 22 25 23 26 22 24 27 28 24 29 30 1 1 1 2 1 1 1 2 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 19 4 22 20 25 2 1 20 5 23 19 26 2 1 21 6 24 22 27 2 1 22 7 19 21 28 1 1 23 8 20 24 29 1 1 24 9 23 21 30 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 0.3784 -3.7164 3.4342 0.8955 -2.3166 2.0264 -0.1389 -0.0638 0.0802 0.0295 1.7448 -4.7102 -4.2253 4.0439 4.3492 -0.7237 -3.6399 3.3525 -0.044 -1.253 0.9955 0.6731 -0.9197 -0.2517 -0.3973 -1.6853 1.3603 1.5431 -1.7653 -0.9746 -1.0256 0.1899 -0.7406 -0.3647 1.6924 -5.623 -5.0277 4.8844 5.2442 2.8492 -0.5305 -0.7192 1.4242 -0.2616 -1.0718 -1.4319 0.062 -2.7133 3.6797 3.5402 -1.0032 0.9671 -2.1652 -0.2546 2.7804 -1.4543 0.2682 0.5781 0.3224 -1.643 -0.7144 -0.6084 -1.9004 1.0889 1.2404 -2.6108 -0.4685 -0.8482 -2.474 -1.5407 -0.5784 -2.8843 4.574 4.397 -1.2803 1.0826 -2.2054 0.1066 0.2138 -0.068 -0.1523 -0.3364 -0.822 0.5543 -2.3539 2.0235 1.7337 -1.1292 0.7338 -1.2529 0.2688 -0.5424 1.0974 1.2301 1.1122 -1.2796 -0.9944 -0.0735 -0.2475 -1.4275 1.1012 0.6108 -1.8991 0.2913 -0.6125 -2.0208 1.7293 0.0189 -1.9724 2.71 2.2263 -1.0451 1.2087 -1.0243 0.8211 -1.0465 0.9218 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000D80E00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 -22.9884 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 96.557 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 108231 29 18334862718364609314 10863032 1 18189342423084654870 11680986 33 18121503719718732392 12403814 3 17845356791741360950 13132413 78 18337111155609246373 13134695 92 18411419535584808061 14181834 199 18058735843547254061 14713325 29 17626955171178626254 14787075 74 18334010618575774422 16945 1 18343585161208575735 17980427 23 17845390932278063817 18785283 64 18046073927845271705 19010151 120 18341616988160616443 20473742 2 18263633129638831045 20510252 161 18262800658051005036 20600515 1 18114482088176829750 21524375 3 17552085412759358957 23402539 116 18341611464859275030 23419403 2 18042390503630544951 23557571 272 18126571115281416101 23558518 356 17903082136037106134 23559900 14 18187093840945630326 2748010 2 17687765138572421230 3250762 1 17757000264845293963 3286 77 18189057650026741735 34934 24 18267300924805002349 5845 1 13358659535591432268 7495541 125 18115879653782612867 81228 2 17979381679820186285 9925002 15 17344328202096520229 9981440 41 17189797482231737801 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 417.42 6.27 3.41 1.61 1.95 3.76 0.11 -2.82 0.46 -1.14 -0.53 0.06 -0.42 0.11 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 810.103 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 253.4 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 1 4 7 2 5 6 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 33 1 1.51 10 -0.77 11 -0.77 12 -0.77 13 -0.77 14 -0.77 15 -0.77 16 -0.7 17 -0.7 18 -0.7 19 0.28 2 1.51 20 0.28 21 0.28 22 0.28 23 0.28 24 0.28 3 1.51 31 0.4 32 0.4 33 0.4 34 0.5 35 0.5 36 0.5 37 0.5 38 0.5 39 0.5 4 -0.55 5 -0.55 6 -0.55 7 -0.68 8 -0.68 9 -0.68 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 19 1 10 acceptor 1 11 acceptor 1 12 acceptor 1 13 acceptor 1 14 acceptor 1 15 acceptor 1 16 acceptor 1 17 acceptor 1 18 acceptor 1 7 acceptor 1 7 donor 1 8 acceptor 1 8 donor 1 9 acceptor 1 9 donor 4 1 10 11 16 anion 4 2 12 13 17 anion 4 3 14 15 18 anion 6 19 20 21 22 23 24 rings 24 6 6 0 0 0 0 0 1 1