6212449 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 7 7 6 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 2 3 3 4 4 4 5 5 6 6 6 7 8 8 9 11 11 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 21 22 22 23 23 24 24 26 26 27 27 28 29 29 29 10 12 25 29 8 10 31 7 9 7 11 12 10 9 15 16 13 30 14 17 18 21 22 19 32 20 33 23 34 24 35 20 36 37 26 38 27 39 25 40 25 41 28 42 28 43 44 45 46 47 2 2 1 1 1 1 1 2 1 1 2 1 1 1 2 2 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 1 6 7 12 11 13 30 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 0.2745 1.9807 -5.7637 0.178 0.422 0.5209 0.409 0.1914 0.3135 0.2811 -0.6418 1.8661 -1.9853 3.0731 0.0836 0.3267 -2.5479 -2.6685 0.0981 0.2195 3.6268 3.6121 -3.8227 -3.9432 -4.5203 4.7635 4.7489 5.3247 -6.4211 -0.6383 0.089 -0.0114 0.4207 -2.0146 -2.2317 0.0148 0.2307 3.1946 3.1694 -4.2668 -4.4291 5.2114 5.1857 6.2095 -5.8767 -7.3971 -6.6105 -0.7475 -3.5089 -0.069 1.4745 0.6192 -1.6973 -0.2594 2.4224 1.9812 0.124 -2.3366 -2.3207 -1.742 -1.4827 3.7818 2.929 -1.2234 -1.7091 4.7162 4.2907 -0.8501 -1.3571 -0.6593 -1.1448 -0.6198 -0.0613 -0.5683 0.0796 -0.0612 -3.3944 1.7971 4.1209 2.6122 -1.2476 -2.1186 5.7756 5.0193 -0.9555 -1.8596 -0.2516 -1.1476 0.4437 -0.4583 0.6942 0.5448 0.4134 -1.0778 -2.3786 0.6547 0.2502 -1.7684 0.8933 0.2467 -0.0611 -0.7409 0.5777 -1.5209 0.4533 0.3718 0.4007 0.1842 -1.0411 1.606 1.5575 -0.8061 -0.0072 1.315 1.2806 -1.0816 1.5066 -0.8571 0.2993 1.1042 -1.2579 -0.1649 -1.0162 0.7075 -2.7275 -2.069 2.6419 2.5042 -1.7131 -0.2311 2.1206 2.2714 -1.9366 2.4106 -1.8268 1.955 -2.2461 -0.3023 -1.7484 -0.8709 -1.3775 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 005ECB6100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 107.1985 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.704 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10006869 2 18339068277595570226 10165383 225 17107111931827373161 10930396 42 18194937800068884568 11582403 64 15548250806812380320 11646440 116 18337404780953498859 12156800 1 17611710493751473233 12166972 35 18130786798330483979 12516196 113 18411700993234098923 12788726 201 18335424522020432120 13004483 165 18266169539824321163 13132413 78 18410584976078328107 13134695 92 18409725145565014999 133893 2 17615380977097140358 13911987 19 18188507855532021334 14068700 675 18131060542155247417 14081887 123 18266457603370209800 14170010 4 18411697716806899115 14955137 171 18193863602119163546 15131766 46 16054598843182505986 15210252 30 18260832626610781932 15439362 3 18123467443450150617 1601671 61 18335420175002436322 17138139 8 17113209428231503645 17980427 23 17632589257632306161 20600515 1 18268451168528528062 20642791 239 17679611049183661116 21033648 29 17846492626087226379 21641784 216 18189069615715977604 21860390 5 18271806890437035829 23558518 356 17758395167207389642 23559900 14 18335697312884675755 283562 15 18336551504327923570 3493558 16 17603592885039010173 35225 105 17766567850026377024 465052 167 12175619602786085382 469060 322 18335426729765939936 6443956 14 18339642355666837352 70251023 43 18050286972777721819 81228 2 17971766475355682634 9981440 41 17191727855725926618 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 569.24 9.64 4.68 1.66 6.53 7.12 0.28 -5.35 0.7 -1.2 -0.87 -0.03 0.3 0.19 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1262.398 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 301.9 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 11 9 8 16 6 3 14 17 12 13 5 10 4 2 15 7 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 44 1 -0.57 10 0.63 11 -0.18 12 0.47 13 0.03 14 0.09 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.08 26 -0.15 27 -0.15 28 -0.15 29 0.28 3 -0.36 30 0.15 31 0.37 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.55 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.63 6 0.03 7 0.44 8 0.12 9 0.18 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 acceptor 6 13 17 18 23 24 25 rings 6 14 21 22 26 27 28 rings 6 4 5 7 8 9 10 rings 6 8 9 15 16 19 20 rings 29 0 0 0 1 1 0 0 1 2