3082529 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 56 57 58 59 60 61 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 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 1 1 2 3 4 4 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 16 16 16 17 17 17 18 18 18 19 20 20 20 21 21 21 22 22 24 24 24 25 25 26 26 29 29 29 23 29 23 27 28 61 28 7 10 11 17 8 12 30 9 16 31 13 14 32 15 20 33 13 34 35 15 36 37 38 39 19 21 22 40 41 18 23 42 43 44 45 19 46 47 25 24 48 49 50 51 52 26 53 28 54 55 27 56 27 57 58 59 60 1 1 2 2 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 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 6 7 10 11 17 1 1 7 6 12 8 30 2 1 8 7 9 16 31 1 1 9 8 14 13 32 2 1 10 6 15 20 33 3 1 14 9 19 21 22 1 1 16 8 18 23 42 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 56 57 58 59 60 61 -3.0098 -1.3716 -5.867 6.554 7.149 2.0361 0.8283 -0.4581 -0.8176 3.1266 1.7039 1.3647 0.4068 -2.1187 2.8381 -1.644 2.4057 -2.8875 -3.2243 4.5707 -1.9022 -2.5335 -1.968 4.856 -4.4226 -3.7229 -4.762 6.295 -3.4253 0.6672 -0.2545 -1.0403 2.9449 1.5888 2.4715 0.8174 1.2974 0.5918 0.1878 3.4838 3.0114 -1.3604 1.5802 2.7059 3.2373 -2.7022 -3.741 4.8452 5.2268 -2.8486 -1.4831 -1.2244 -1.8208 4.6178 4.3089 -5.1801 -3.9573 -4.2574 -2.6051 -3.7687 7.4956 3.0193 1.8873 -1.8466 -2.3448 -0.3965 0.1868 1.1439 0.5503 -0.7722 1.1044 -1.0542 2.4545 -1.7311 -1.457 2.4842 1.5415 -0.237 0.8702 -0.4004 0.6599 -2.0531 -2.6223 2.1502 -0.6934 -0.5312 -2.7551 -1.7237 -1.1078 3.6737 1.3215 0.2942 -0.4972 1.2005 -0.7788 -1.8245 3.322 2.4753 -2.2055 -2.5438 2.6845 3.2834 2.3779 -0.7289 0.6135 -0.9492 0.6272 1.5589 0.6388 1.4145 -2.4073 -1.329 -2.9143 -3.4321 -0.6867 -1.4796 0.2427 -3.6231 4.3391 4.2718 2.9364 -2.5947 0.3385 1.5095 1.2007 1.0495 0.0447 -0.3251 -0.2323 -0.8228 -0.058 0.2815 0.5132 -0.8004 0.0375 -0.6314 -0.3542 -0.8622 -1.7683 -1.4572 -0.7105 0.1008 -2.0416 0.2569 0.4741 0.7405 -0.119 0.852 0.6833 0.5587 1.5415 0.8383 -1.869 0.9837 1.3626 1.5695 0.4761 -0.4181 -1.8938 -0.9312 0.739 -1.2166 0.3751 -1.5155 -2.2894 -2.3886 -1.7724 -2.5108 -1.468 -0.9612 0.5552 -2.4707 -2.7465 -2.0237 0.3946 1.8081 0.2264 -0.1862 1.4572 1.2966 1.95 2.2734 0.9346 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 002F092100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 89.8061 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.832 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10675989 125 16830657947474193712 11135609 12 18334295370591315826 11456790 92 18269288988484833403 12107698 1 18410293644125526822 12166972 35 17676208009081882836 12236239 1 17748543732549229606 12422481 6 18200893802173095347 12633257 1 17060060418691217866 12760667 363 18410288155410705527 12788726 201 18270135632868882737 13009979 54 18410578392347780584 13073987 5 18411696591773458944 13140716 1 18196091277243568831 13383661 66 15141831529315164729 14114211 68 17319034001588145564 14178342 30 18339648836677450412 14341114 176 18335419114545797638 14787075 74 17902516218313946333 14790565 3 16897372512476311797 15042514 8 18409167671378469308 15131766 46 15552175956196869528 17349148 13 18343297081141648852 17492 89 18190457345487722538 18927931 339 18272930535649721502 21033648 29 17488723615851790738 21236236 1 18411416181515769992 21267235 1 18260832626320754898 21792934 111 18410851097306552689 22182313 1 17702962339521009822 22223350 30 17913763100847906930 23522609 53 18043276582119520980 23559900 14 18262506100282443316 25147074 1 18188225268316958652 312423 11 18188216489234915948 335352 9 18334570244308794663 350125 39 18409169934915684220 392239 28 18339092574557665611 460360 51 18267035972409431838 497634 4 18040996250214894606 5104073 3 18339349800470744304 5486654 36 18334296452991756864 559249 180 18339071572046080022 58260988 114 17967260779847549787 79837 15 18055087462530722313 9896288 288 18270687459062307291 9981440 41 17488456373937749725 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 567.46 12.41 3.61 1.37 17.15 1.84 -0.28 -7.16 4.48 -3.22 1.16 -0.75 0.02 -1.07 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1212.885 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 311.9 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 1 12 3 10 4 13 9 2 7 5 8 11 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 21 1 -0.43 14 0.28 16 0.06 18 0.14 19 -0.28 2 -0.57 22 -0.29 23 0.66 24 0.06 25 -0.14 26 -0.14 27 0.54 28 0.66 29 0.28 3 -0.57 4 -0.65 5 -0.57 53 0.15 56 0.15 57 0.15 61 0.5 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 3 4 5 28 anion 5 6 7 10 12 15 rings 6 14 19 22 25 26 27 rings 6 6 7 8 9 11 13 rings 6 8 9 14 16 18 19 rings 29 7 6 1 0 0 0 0 1 3