122190 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 53 8 8 7 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 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 13 15 15 16 16 17 17 17 18 18 19 19 21 21 21 22 22 22 20 14 17 14 5 6 13 7 10 23 9 11 24 8 14 25 9 12 26 27 28 11 29 30 31 32 15 16 33 34 35 18 36 19 37 21 22 38 20 39 20 40 41 42 43 44 45 46 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 2 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 5 4 7 10 23 1 1 6 4 9 11 24 3 1 7 5 14 8 25 2 1 8 7 12 9 26 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 6.134 -0.0068 -0.7513 -2.8267 -2.4659 -2.4016 -0.9269 -0.1575 -0.8637 -2.9078 -2.8529 1.342 -4.2468 -0.5637 2.1492 1.9016 -0.2171 3.5235 3.2759 4.0868 0.4871 -1.7114 -2.9602 -2.8324 -0.6481 -0.2472 -0.488 -0.6406 -2.2761 -3.9363 -3.8534 -2.182 -4.512 -4.4611 -4.9112 1.7218 1.3085 0.2332 4.1371 3.6942 0.3676 1.5567 0.0968 -1.9032 -2.2074 -2.2019 0.41 -2.189 -1.1136 0.6857 0.1513 2.093 -0.0468 1.2679 2.0878 1.2501 2.5411 1.0628 0.5382 -1.1572 0.9302 1.0089 -3.4905 0.7427 0.8213 0.6882 -4.5249 -3.7573 -0.8044 2.7174 -0.3682 1.8946 3.1189 1.6938 1.3067 1.0757 2.9879 3.2828 -0.524 0.9552 1.0235 0.9687 1.089 -3.5228 0.6408 0.7778 -5.5337 -4.2992 -4.5087 -4.7879 -3.1002 -3.5958 -0.3165 0.4125 -1.4916 -0.6885 0.6397 -0.6 0.6673 0.3592 -0.7512 1.6153 0.794 0.1985 -0.9957 -0.2833 1.326 -1.0761 -0.1442 1.178 -1.2239 -0.0969 0.7206 -0.2432 0.8521 -1.391 1.6814 1.2596 -0.7343 -1.7487 2.5077 1.953 0.7513 1.2393 -1.039 -1.9858 -0.2736 2.3243 -1.9795 -1.1442 2.0696 -2.2263 0.3145 0.789 1.7442 -0.5598 -0.9636 0.7233 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0001DD4E00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 60.6157 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.446 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 17775569758488356320 107951 10 18411710872265691142 11578080 2 12133802775059309508 121448 382 18343578551517482501 12236239 1 17603585231755590084 12500047 106 18412261749134257344 12553582 1 17616261715876007114 12592029 89 18338230462661947713 12643181 29 18340776954016838150 12788726 201 17975419332166837886 13004483 165 17837207439374440934 13140716 1 17981047732051792771 133893 2 17976815389953458465 13540713 5 17840859682490400753 13583140 156 17022906773911345712 13681431 1 17547292198807045379 14866123 147 18339646753603117898 15042514 8 18265059222048324275 15309172 13 18409735040731971009 15422964 175 17259899045152261058 15463212 79 18187362186201425320 15927050 60 18341618070825451190 16752209 62 18192135217153303499 167882 2 18047463422595056519 16945 1 18409735066797193369 19591789 44 18339082588205164858 20028762 73 18128262392600822167 20645476 183 18259702324145962084 20775438 99 16039950263718666863 21033648 29 18340472405706076344 21033650 10 17415032134703638188 21524375 3 18272089370399287303 21665056 4 18410294735353194514 22033318 11 16968625195473454883 22849339 104 18266761219394351486 22956985 138 18044107747847592691 23184049 29 17906451383008781304 23366157 5 17827921719863944851 23402539 116 18272928336584657469 23419403 2 17193537698614065167 23557571 272 17908412903447895824 23559900 14 17686895021406738219 23598288 3 17824558584377530650 23728640 28 18336269032760531866 25147074 1 17842827825468080309 3091708 16 8980172713543595915 3380486 145 16841058713170291866 4015057 19 17346875681056303600 43471831 8 18338794507710664587 458136 41 18194977248409931337 465052 167 17606706835613556361 532947 4 18123191204207216366 59755656 215 18343021077679129215 59755656 520 18272092677803660397 7364860 26 17907295455693559747 81228 2 17980762954261380579 90525 40 18186520999149327960 9709674 26 17985538094985790512 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 447.97 8.27 4.13 1.3 12.14 7.41 -0.08 -4.42 0.78 -2.96 -0.42 -0.12 -0.36 -0.36 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 926.404 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 263.5 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.07.16 1 4 7 2 6 5 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 21 1 -0.08 12 -0.14 13 0.27 14 0.66 15 -0.15 16 -0.15 17 0.28 18 -0.15 19 -0.15 2 -0.43 20 0.08 3 -0.57 36 0.15 37 0.15 39 0.15 4 -0.81 40 0.15 5 0.27 6 0.27 7 0.06 8 0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 hydrophobe 1 3 acceptor 1 4 cation 3 17 21 22 hydrophobe 6 12 15 16 18 19 20 rings 8 4 5 6 7 8 9 10 11 rings 22 4 3 1 0 0 0 0 1 1