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-0.6651 -1.0555 0.957 -1.4049 -1.0911 0.6251 1.3456 -3.2405 -2.5061 -2.0054 -2.8268 -0.1661 0.8401 -1.7454 -1.3065 0.2087 2.3892 1.648 0.7323 0.0209 -0.1908 2.6496 -0.5161 -0.7257 -1.3039 -1.8665 -0.0948 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 036BDFE000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 98.702 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 60.956 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10305334 12 17913780418846711625 10462674 369 17755614829156361606 10838868 158 18127711339495756222 10928967 22 18057332888132093524 11285246 1 17894636997165795355 11374522 301 17829914357130726866 11374522 58 17902257807697524091 11409948 41 17697296775965246535 117089 54 18341055197959485958 12128747 34 18335137592330573158 12645989 146 18271807968411504886 13402501 40 17975684310511515129 1361 87 18410288116470715549 14251757 5 18334578992851474354 14279260 333 18051125896666923134 14866123 147 18341619183880753305 14910302 57 18261380196281347165 14931854 50 18190447291090446639 15351339 4 18116706314396160810 15927050 60 18194107535841313541 15968369 26 18194379286348011948 17492 89 18343295993935089781 17627616 140 17899974928788295315 17909252 39 18339929345687420440 19246450 95 17698747817417054569 19301676 85 18125716786642470967 19311894 1 18268430135651452699 19315958 150 18195808694930420953 19611394 137 18341039771475650176 20775530 9 18261950872896322573 21057603 40 17189255431859080667 21196832 93 18410864257234229302 23428019 142 18191022300937566150 23559900 14 18341320145886411881 23572383 38 18047741887253334427 25025965 108 17198515093591295198 2835447 4 15764656539620339628 395649 100 18266746775831012302 404807 14 18340491157838894683 437795 96 18050000292569069594 4394409 98 17250866088704261389 4435113 14 18200603501455433726 4461854 278 16679515291058117874 463206 1 18268436741649147168 474144 1 17389926873456484259 484989 97 18341337795051626324 49967989 163 18124332514847140182 508706 21 18259700116543756687 5365585 94 18410011069853290725 54324442 115 18410015424771696818 613672 6 17901370518708050467 6376802 90 18263903502142178956 6431902 208 18272644615624413564 6695519 79 17265247043919433425 7970288 3 18270961233320742692 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 623.97 14.95 7.3 1.57 13.86 0.91 0.12 15.93 5.58 -0.32 -2.42 -1.45 0.14 5.03 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1337.034 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 347.1 Conformer RMSD 7 2012.02.08 1 Diverse Conformer ID List 6 2012.02.08 1 48 40 37 44 67 66 15 53 20 61 71 58 79 65 91 68 84 62 24 30 34 75 59 25 29 82 56 81 2 93 69 90 18 36 74 13 52 63 6 78 64 47 31 26 80 41 19 23 7 43 88 21 87 49 70 10 16 5 76 46 28 60 35 72 11 57 3 9 22 32 17 94 89 86 50 33 83 45 85 73 51 27 54 38 92 12 55 77 42 39 8 4 14 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 40 1 -0.08 11 0.37 13 0.37 14 0.1 15 0.71 16 -0.15 17 -0.15 18 -0.05 19 0.09 2 -0.57 20 -0.15 21 -0.15 22 0.05 23 0.63 24 0.33 25 0.18 26 0.05 27 -0.15 28 -0.15 29 -0.15 3 -0.65 30 -0.15 31 0.08 32 0.28 4 -0.57 42 0.37 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.36 50 0.15 51 0.15 52 0.5 53 0.15 54 0.15 6 -0.84 7 -0.73 8 -0.57 9 0.3 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 7 donor 1 8 acceptor 3 3 4 23 anion 5 1 8 18 22 24 rings 6 14 16 17 19 20 21 rings 6 26 27 28 29 30 31 rings 6 6 9 10 11 12 13 rings 32 1 1 0 0 0 0 0 1 2