60829 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 9 9 8 8 7 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 2 3 3 4 4 5 5 5 6 6 6 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 16 17 15 16 7 9 7 29 6 8 20 7 11 18 10 9 12 19 21 22 13 14 23 24 25 26 27 28 16 30 15 31 17 17 32 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 1 1 2 1 1 2 1 6 5 11 7 18 2 1 7 3 6 4 10 2 1 8 5 9 12 19 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 -3.0188 -3.8441 1.2896 0.9567 2.9174 1.4546 0.7665 3.3863 2.709 -0.7317 1.0377 4.9034 -1.6194 -1.1984 -2.5647 -2.9856 -3.4582 1.2084 3.1225 3.3659 2.992 3.0051 1.5955 1.2229 -0.0214 5.2746 5.2199 5.3918 1.8305 -1.2767 -0.5275 -4.522 2.6426 -1.9094 1.0017 -1.2609 -0.6834 -0.6841 -0.2626 0.634 0.9971 -0.0388 -2.075 0.6084 -1.0984 1.2238 1.4287 -0.8936 0.37 0.0414 1.3775 -0.9305 0.317 2.0055 -2.3507 -2.8511 -2.103 1.5873 -0.1321 0.364 -1.664 -2.0926 2.0645 0.5297 -0.6756 0.3365 0.8711 1.4284 -0.7413 -0.9103 0.4203 -0.3013 1.0176 0.2081 -1.3994 -0.1458 0.3712 -0.1456 -0.3377 0.1791 -0.1755 -1.698 -1.0644 -1.6233 1.8303 1.3262 -2.3025 -0.6494 -1.6707 0.1762 0.5975 -1.0956 1.2923 0.6429 -0.296 -0.3243 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000ED9D00000002 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 28.1228 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.561 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 18187921746977796437 10608611 8 18413105039491617541 10646746 165 18408319969519944948 107287 299 17917712396153177295 12186901 62 18410295817362992020 12236239 1 16660641873103249760 12403259 415 18131349748041520120 12670546 56 17749659762621303920 13380535 21 18339929199447295137 13464514 151 18126007066069821240 14289901 80 18186804690276175650 14993402 34 16009026237277804306 15219456 202 18272092668912980559 15309172 13 17561368408616595543 15775835 57 18040997280685493137 16945 1 18263351645950918483 17134986 127 17541937586160445685 17844478 74 18341900726922552867 18186145 218 18131082510712168100 200 152 17203605991229935901 20344682 1 18270407203497631902 20510252 161 18339927022289474249 20645477 56 18336268934081986717 20645477 70 17417532393372587302 21501502 16 18262227812023656459 22094290 60 18408888468270230937 22802520 49 18199754639523059629 23402539 116 18260543471805226262 23419403 2 15480406442880157546 23493267 7 18409444761024376296 23557571 272 18408889559635055367 23559900 14 18125438606137953150 25 1 18130508526681970616 265663 24 18260264170672726490 2748010 2 18272365369329625101 474 4 16227746665485753780 5104073 3 18412546483563794210 7364860 26 18191863414464049090 77492 1 16660362579980507392 81228 2 18260842488182533401 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 318.58 7.2 1.97 1.05 2.37 0.04 0.05 1.43 -0.46 -1.28 -0.44 0.35 -0.22 1.04 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 671.434 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 180 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 2 3 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 20 1 -0.19 10 -0.14 13 -0.15 14 -0.15 15 0.19 16 0.19 17 -0.15 2 -0.19 20 0.36 29 0.4 3 -0.56 30 0.15 31 0.15 32 0.15 4 -0.68 5 -0.9 6 0.27 7 0.7 8 0.27 9 0.28 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 cation 1 5 donor 6 10 13 14 15 16 17 rings 6 3 5 6 7 8 9 rings 17 3 3 0 0 0 0 0 1 1