5318517 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 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 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 4 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 14 15 15 15 16 17 17 18 18 18 19 19 19 20 20 21 21 22 22 23 23 25 25 11 47 17 51 24 25 23 55 24 7 9 10 14 8 12 26 11 17 18 16 19 27 13 28 29 13 30 15 31 32 33 34 35 36 37 16 38 39 20 40 41 42 43 44 21 45 46 48 49 22 50 23 24 25 52 53 54 1 1 1 1 1 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 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 6 7 10 9 14 2 1 7 6 8 12 26 1 1 8 7 11 17 18 1 1 9 6 16 19 27 1 1 11 1 8 13 30 1 1 23 4 22 25 52 1 1 21 19 50 22 23 24 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 48 49 50 51 52 53 54 55 -5.254 -5.7582 6.0987 4.222 5.0864 -1.2347 -2.353 -3.8461 0.1595 -1.4957 -3.9489 -2.1054 -2.9207 -1.1917 -0.7218 0.3695 -4.4238 -4.7583 1.3535 1.4036 2.5952 3.8195 4.2224 5.0322 5.6496 -2.1857 0.075 -0.8142 -1.2856 -3.7883 -2.2185 -2.8444 -3.0292 -3.1288 -0.3305 -1.1232 -2.052 -0.57 -0.6861 -4.4197 -3.8996 -4.8623 -4.3529 -5.7703 1.1642 1.4991 -5.2692 2.1838 1.4686 2.485 -6.1177 3.6198 6.3162 5.7229 4.5691 1.7363 0.2452 0.383 0.5288 -1.2113 0.3088 -0.7179 -0.2218 -0.2838 1.6678 1.1765 -2.1164 2.1828 0.5452 -2.6582 -1.6725 -0.2059 -1.1872 0.6702 -2.0426 0.0812 0.3184 1.2308 -0.2856 1.5282 -0.8512 -0.4441 2.4359 1.5729 1.0491 -2.0903 -2.8353 3.1225 2.4498 1.1583 -0.3829 1.0993 -3.6168 -2.8709 -1.204 0.4731 -2.1609 -1.3614 -0.7885 1.6052 0.9239 2.5781 -1.3735 -3.0574 -0.5657 0.2394 2.138 1.6641 2.4027 1.1325 0.7797 -1.1093 0.3395 -2.0465 1.6571 -0.1154 0.3339 0.2456 0.357 0.5842 0.9225 -0.2796 0.4165 -1.6465 0.0878 -0.2451 -1.1851 1.0555 0.1757 -1.0181 0.758 0.2838 -0.8102 0.8685 -0.4094 1.4163 1.4446 0.1997 1.6578 2.0018 -1.3687 0.088 0.9736 -0.6255 -1.9301 -2.2193 -2.0172 -0.4227 1.1638 -1.6345 -1.8512 0.5659 2.0588 1.1889 0.7138 -0.8786 1.2662 -1.3501 -1.4001 1.6261 -2.0126 -0.9061 -1.2666 0.247 -2.7253 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0051277500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 83.6789 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.809 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 18060132159069173451 10411042 1 17764589115976739879 10670039 82 18338531754892471852 10906281 52 18339656572272097257 11315181 36 18261393381593399920 11578080 2 17899407594095024349 12011746 2 18342733035955742517 12107183 9 17756980113333346016 12236239 1 18040434417084871064 12390115 104 17987534644882668433 12403814 3 17894625967726689095 12422481 6 17386003936127151095 12516196 113 11169916091373624886 12596602 18 17603866732105946602 12788726 201 18060147526758181632 12916748 109 18342183279999416792 13140716 1 18126006215813860131 13583140 156 17240485844329098617 14341114 176 17385442099166357626 14787075 74 18272930514369907569 14790565 3 18412550881441876377 15183329 4 18413110550688772622 15788980 27 16443066096993634052 17349148 13 18410295838890478693 17980427 23 18261120664482423461 19489759 90 17846497036844175441 19784866 170 18411424986119709593 200 152 14562530678231204905 21033648 144 18189605211059789268 21033648 29 16343697708116899552 23366157 5 18046069263347732098 23402539 116 18343857836029165125 23559900 14 18127705837521252630 23569917 315 18409448081267529523 3004659 81 18410294684467539450 474229 33 18412544323116206603 5104073 3 18267879289385747147 5283173 99 10807945833617609738 59755656 215 18130790035876034183 9981440 41 18409453574551164163 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 485.14 13.26 2.21 1.31 9.08 0.65 0.34 -4.11 -0.96 -1.1 -0.1 0.37 0 -0.89 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1018.24 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 271.4 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 1 10 5 7 4 3 8 9 6 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 23 1 -0.68 11 0.28 15 0.14 16 -0.28 17 0.28 19 0.14 2 -0.68 20 -0.3 21 -0.29 22 -0.12 23 0.42 24 0.71 25 0.28 3 -0.43 4 -0.68 47 0.4 48 0.15 49 0.15 5 -0.57 50 0.15 51 0.4 55 0.4 9 0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 4 acceptor 1 4 donor 1 5 acceptor 5 3 22 23 24 25 rings 6 6 7 8 10 11 13 rings 6 6 7 9 12 15 16 rings 25 6 6 0 1 1 0 0 1 1