5307346 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 8 8 8 8 7 7 7 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 2 2 3 3 4 5 5 5 6 6 7 8 8 8 9 10 10 10 11 12 13 13 14 15 15 15 16 16 16 17 17 18 18 18 19 19 20 20 22 23 24 25 25 25 26 26 26 22 25 23 26 21 41 21 7 9 11 11 12 13 9 10 12 16 15 27 28 14 18 14 17 29 21 30 31 32 33 34 19 20 35 36 37 23 38 22 39 24 24 40 42 43 44 45 46 47 1 1 1 1 1 1 2 1 1 1 1 2 2 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 2 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 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 -4.8702 -5.9095 7.2822 7.234 0.8119 1.7233 -0.3975 3.1761 2.0788 4.6021 0.6596 2.8961 -1.2825 -0.6872 5.2516 2.0964 -2.6873 4.0709 -3.6274 -3.1014 6.6745 -4.4627 -4.9887 -5.4064 -3.8525 -7.2841 4.6553 5.1916 -1.1478 4.6941 5.2655 1.5956 1.5775 3.1046 4.806 4.5334 3.7294 -3.327 -2.3388 -6.4489 8.2092 -4.3559 -3.228 -3.2615 -7.564 -7.8751 -7.5348 2.7913 -1.8374 1.605 0.8535 -0.1792 -2.2563 0.4374 -0.4269 0.3315 -0.0466 -1.4472 -1.7933 -0.4415 -1.6276 0.618 1.714 -0.1273 -2.7142 -1.147 1.1952 1.0337 1.4997 -0.8428 0.4806 3.7832 -1.4558 0.6294 -0.911 -2.5077 1.5204 -0.0577 2.4249 1.7176 2.1003 -2.2396 -2.999 -3.6296 -2.185 1.959 0.7808 1.8578 4.7509 3.8373 3.6405 -1.0104 -2.3708 -0.8083 0.33 -0.2037 1.3021 -0.841 -0.3014 0.4804 -0.438 -0.4259 -0.6437 -0.685 0.2517 0.1646 0.0274 0.4685 0.5191 -1.2416 0.0396 0.42 -0.0898 0.1813 0.2332 0.1932 -0.0778 0.0637 0.4564 -0.1833 -1.5476 -1.0095 0.8952 0.7963 1.3801 -0.575 -2.2063 -1.4084 1.0721 -0.5289 0.9146 -0.2117 0.2913 0.0802 1.1045 0.5523 -0.4418 1.3676 0.7774 -0.2951 -1.0304 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0050FBD200000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 80.6267 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.934 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10087517 78 18409446977375830533 10595046 47 18410292480490206403 10906281 52 17822308889804403492 11315181 36 17749394810235860321 12107183 9 17687744935568695635 12236239 1 18341613689620640302 12596602 18 18272089366309886010 13073987 5 18409167679899689291 14118638 360 18410855443217642807 14251764 18 18040715887560834030 14466204 15 18334857199669718200 14739800 52 18341880871573743208 14849402 71 18265055906634784660 15196674 1 18336829688874330175 15289351 153 18341884166330604152 15419008 47 17846495958855481401 16087824 20 18339644427365970801 17844677 252 18339651031716994387 18603816 31 13335008477737145833 18608769 82 18269553995723616947 20511986 3 18261100825816934005 21033648 144 18263636274061853085 21033648 29 16588585288899731423 21065198 48 18336546023749161179 21130935 74 18335981982842898850 21267235 1 18336555949814474463 21315763 28 18411981364957712734 22224240 67 18261669372534858690 23035841 295 10087646996032674724 23559900 14 18410284840312813281 24771293 8 18335423482802533348 2838139 119 18130497622435453652 2916195 48 18343580759331217128 335352 9 18260834834872676134 34797466 226 17489313009771023646 350125 39 18411136927279913369 4073 2 18114189630811007306 4214541 1 18337111147346086615 4325135 7 18411418445006090543 5104073 3 18188213091483002331 513532 50 18270975557432749734 5758199 1 18408888460049737042 636775 72 18342172324113741592 67856867 119 18335140959505415325 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 496.65 18.48 2.95 0.84 7 1.42 -0.03 4.21 1.27 -2.18 0.57 0.82 0.22 -0.7 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1068.088 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 273.4 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 3 18 19 16 5 25 7 14 22 10 27 24 13 23 17 28 4 11 29 21 15 6 9 26 20 1 12 8 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 31 1 -0.36 10 0.14 11 -0.03 12 0.37 13 0.23 14 -0.15 15 0.06 16 0.14 17 0.05 18 0.06 19 -0.15 2 -0.36 20 -0.15 21 0.66 22 0.08 23 0.08 24 -0.15 25 0.28 26 0.28 29 0.15 3 -0.65 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.5 5 0.6 6 -0.58 7 -0.71 8 -0.12 9 -0.17 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 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 acceptor 1 7 acceptor 3 3 4 21 anion 5 5 7 11 13 14 rings 6 17 19 20 22 23 24 rings 6 5 6 8 9 11 12 rings 26 0 0 0 0 0 0 0 1 1