70529077 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 59 60 9 8 8 8 8 8 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 1 1 1 1 2 2 3 3 4 5 5 6 7 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 16 16 16 17 17 17 18 18 18 19 19 19 20 21 22 22 22 23 23 23 24 24 25 25 25 26 26 27 27 28 28 10 11 51 15 52 21 27 60 29 8 11 13 18 9 12 30 10 17 31 15 16 14 21 14 32 33 15 34 35 22 36 37 20 23 24 19 38 39 40 41 42 20 25 43 26 27 44 45 46 47 48 49 28 50 53 54 55 29 56 57 58 29 59 1 1 1 1 1 2 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 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 7 8 11 13 18 1 1 8 7 12 9 30 2 1 9 8 10 17 31 1 1 10 1 9 15 16 1 1 11 2 7 14 21 1 1 14 11 12 22 36 3 1 15 3 13 10 37 2 1 16 10 20 23 24 1 1 19 17 20 25 43 3 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 59 60 -1.195 3.1541 -0.0243 5.4449 4.7657 -6.0212 1.9763 1.013 -0.3606 -1.0399 3.2343 1.8476 1.3238 3.2937 -0.0994 -2.5011 -1.2384 2.3007 -2.6578 -3.284 4.5017 3.8416 -2.5558 -3.1566 -3.4358 -4.4125 4.5486 -4.2767 -4.987 0.8256 -0.2282 1.8103 1.4798 1.233 1.9229 3.9172 -0.5162 -0.7691 -1.2878 2.9051 1.4082 2.8597 -2.5887 3.2102 3.8861 4.854 -1.9089 -3.5755 -2.2632 -2.6894 2.974 0.5212 -2.9264 -4.442 -3.5244 -4.9585 3.6836 5.3971 -4.6918 5.6356 -0.2115 0.243 -2.2596 0.1954 -2.6475 -0.4671 -0.187 1.0005 0.802 -0.4723 0.3742 2.2212 -1.4303 1.8605 -1.7144 -0.684 2.0503 -0.4512 1.8679 0.625 -0.3625 2.8373 -1.0188 -1.8627 3.1808 0.6698 -1.8184 -1.8087 -0.532 1.1008 0.6725 2.3931 3.1297 -1.3134 -2.3228 1.9652 -2.4967 2.9075 2.2993 0.3431 -0.5376 -1.3842 1.7001 2.8714 3.8503 2.554 -0.3735 -0.9066 -2.0535 -2.8388 -0.6707 -3.0631 3.997 3.1003 3.4706 1.5897 -2.1775 -1.9342 -2.6946 -2.4197 1.3254 1.9565 -1.3866 -0.3255 -0.4765 1.6723 -0.1843 0.0316 -0.6292 -0.0271 0.5424 -0.3559 0.4542 0.0768 -0.0787 -0.5877 -0.4259 -1.6811 -0.9814 -0.3539 0.2331 1.1132 -2.0971 0.119 -0.8152 0.3762 0.6454 0.844 1.0161 1.1135 -1.7079 -1.4382 0.1327 1.5392 0.2581 -0.8208 0.5663 -0.9248 0.6431 -2.1301 -2.3037 -1.8028 -2.0636 2.0071 0.6991 1.4181 -2.6983 -2.4888 -2.3069 0.0062 2.2197 -1.3441 -1.3398 -1.2406 0.2377 0.55 1.1915 1.3299 1.31 -0.8466 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0434303500000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 104.7742 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 60.997 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10646746 165 18409442575097330772 1100329 8 16466706361674559204 11405975 8 18201998841333883098 12236239 1 17846222197402059019 12403259 226 18408317791686949156 12403259 415 18342171180997845008 12403814 3 18341890831718719141 12422481 6 18411708660314939177 12633257 1 17489588991046680121 13140716 1 18411135796955012921 13224815 77 18337382837670151557 13583140 156 18337099082091992367 13675066 3 18412820291749483096 14223421 5 18408035208523799365 14341114 176 18335144180366520010 14866123 147 16903279595872608538 15196674 1 18408882970707057677 15209289 33 18040435494799987099 15788980 27 18334852814132971527 16945 1 18334569136254607231 17349148 13 17346876728526689210 17492 89 18336540599021155410 17844677 252 18334299747083940608 1813 80 16950281849369378949 18608769 82 18261400013286480234 19591789 44 18408601448633399814 20261772 1 18412825819578127831 20739085 24 18336275625160973037 21033648 29 18058711547022821048 21267235 1 18334021583326483682 21279426 13 18192993712733576262 21792934 111 18333455331688086649 221490 88 18409165511305000224 22182313 1 18199756838514816695 23559900 14 18334010584094788212 312423 11 17822021912215392781 335352 9 18193831553099126436 350125 39 18410016532851484544 4340502 62 15984834748305343327 460360 51 18053680087314014550 5104073 3 18336257964424322544 59755656 215 18187643540644978767 9709674 26 18409161130090120828 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 560.19 10.94 2.92 1.39 0.04 1.15 -0.11 -1.61 3.45 0.51 -0.28 -0.54 -0.22 1.24 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1213.663 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 308.3 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 2 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 24 1 -0.34 10 0.34 11 0.34 15 0.28 16 0.28 19 0.14 2 -0.68 20 -0.28 21 0.45 24 -0.29 26 -0.14 27 0.34 28 -0.14 29 0.54 3 -0.68 4 -0.57 5 -0.68 50 0.15 51 0.4 52 0.4 56 0.15 59 0.15 6 -0.57 60 0.4 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 5 7 8 11 12 14 rings 6 16 20 24 26 28 29 rings 6 7 8 9 10 13 15 rings 6 9 10 16 17 19 20 rings 29 9 7 2 0 0 0 0 1 9