60206540 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 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 12 13 14 15 2 7 8 11 12 9 10 24 12 13 11 15 14 15 9 16 17 10 18 19 20 21 22 23 13 25 14 26 27 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 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 -1.3373 0.0082 -4.2188 1.5846 1.4054 3.7753 -2.1217 -2.0816 -3.4697 -3.4298 1.2036 0.2892 2.168 3.4968 2.7277 -2.2896 -1.5768 -1.5072 -2.2437 -3.3198 -4.0609 -3.9918 -3.2774 -5.0862 -0.4818 4.3399 2.9874 0.1391 -0.465 0.22 -2.0402 1.5212 0.9389 -0.2859 -0.0983 0.4401 0.6268 0.1957 -1.805 -0.7986 -0.3864 1.7977 -1.3709 -0.0451 0.2808 -1.1715 1.515 0.068 0.3913 1.7135 0.7549 -2.5634 -1.0644 2.8505 -0.0224 0.0023 0.0192 0.0587 -0.0518 -0.0222 -1.1883 1.2206 -1.2175 1.1816 -0.012 0.045 0.0233 0.0172 -0.0537 -1.1819 -2.1093 2.0746 1.3866 -1.3795 -2.0614 2.0919 1.1703 -0.008 0.0668 0.0422 -0.0847 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0396ADCC00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 21.0314 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 41.203 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10219947 1 18335421257581549516 10608611 8 18114457877572925285 10980938 120 18411699859462589282 11031198 65 18334861610252341774 11471102 20 18409728448125502428 11543360 7 15841551937512609544 11578080 2 12469478482456595967 11615757 297 18342176665665248401 12236239 1 17775002371469299077 124424 183 17531238435798821906 12932764 1 17749106681964795003 13581323 91 14779265310844661499 13705890 14 13973970913171846380 14144814 61 18343301435879667203 14251717 144 18412259523602589919 14289901 80 16443069417019191224 14897335 6 18342172310463097098 15219456 202 17967813825569261111 15279307 12 17988920068014499863 15309172 13 18408324397319997259 15342168 16 18190189064450319333 15653759 3 16950284009363531385 15775835 57 18202003243791548781 16945 1 18410011014171755146 17844478 74 17822013086052181741 1813 80 17626961772290698678 18175812 5 17748829634983088087 18186145 218 18341617027073629188 19049666 15 17460306651531464943 19422 9 17846498114965453847 200 152 18343577469644601207 20279233 1 17603588508746617011 204376 136 18335985384419358924 20645464 45 17458345239036479257 20645476 183 17775278370589658759 20645477 70 18264198128497848663 21499 59 18340485659467709870 21524375 3 18339641251865334918 21639500 275 18411691110508887773 21730867 7 18261112962962028239 22854114 111 18409450284267909540 22854114 59 18260551142880411417 231179 274 18113894961957961268 23402539 116 16487253253422264536 23402655 69 18343298141666456381 23557571 272 16660925478816308423 23559900 14 16443343109731809626 25 1 18409449193625817254 2748010 2 18194128640682682766 474 4 18341048626669961968 63268167 104 18341608213536974056 633830 44 18200890529450187820 77492 1 17775000159445175043 81228 2 16680330501626256130 8272917 22 18198629839481415663 9981440 41 17052712524517587784 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 278.81 7.05 1.6 1.01 2.47 0.23 0 -2.05 -0.08 -1.46 0.02 1.18 -0.07 -0.15 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 599.303 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 149.3 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 6 7 2 8 4 5 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 19 1 -0.69 10 0.27 11 0.11 12 0.04 13 0.23 14 0.16 15 0.47 2 0.45 24 0.36 25 0.15 26 0.15 27 0.15 3 -0.9 4 -0.57 5 -0.57 6 -0.62 7 0.27 8 0.27 9 0.27 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 3 cation 1 3 donor 3 2 4 12 cation 3 2 5 11 cation 3 5 6 15 cation 5 2 4 11 12 13 rings 6 1 3 7 8 9 10 rings 6 5 6 11 13 14 15 rings 15 0 0 0 0 0 0 0 1 1