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-0.6171 -1.7585 -1.4312 -0.2673 -1.7572 -0.6192 2.0689 1.8452 -0.3931 -0.7513 3.0883 1.8541 0.3321 0.4414 0.3355 2.4677 2.5838 -2.2725 -2.0808 -0.4637 -1.8655 -1.9056 -0.5084 0.4094 -1.346 0.5035 -1.5477 -2.3926 -1.821 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 028A28B300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 83.7461 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.523 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 12107781921690704114 10029044 110 17386572496405951372 10533779 47 12324501175214190844 10670039 82 18410852145299977049 10674148 151 18261107478853248512 10917259 69 16844460332597706305 11103572 95 11167405880573699121 11115154 58 18259707796620755572 11135926 11 15769784567779920559 11181472 205 18187645743773148216 11273773 118 18409174316499803531 11408170 132 18412263961095662504 11410812 94 18343023255523408560 11828042 206 18341891897135307600 11828042 58 18342746191799507387 12013929 112 18411418375969979559 12082328 90 18334576884513317887 12098696 120 15285354029453006750 12559415 135 17988645160137607104 12841400 136 16272207518082271027 13177829 20 9511464416118951090 13811026 1 15697999630549112978 14294032 229 18189049794500662181 14919807 6 18130784517370910505 14931854 50 17846505837311734366 15064981 194 17024050313549014304 15183329 4 18411980264918850459 15188451 53 15770063830822015074 15230672 131 17704065210046144887 15276724 80 17603576418007698876 15320295 40 15626223511377210226 15326923 82 13039177104803900339 15347590 135 10809335637852888325 15350500 16 14979954761589499370 15519825 34 10015579510901699125 15706992 2 17240770550033812713 1577012 14 16443336615577682794 16992610 120 18343581821090160853 1754908 1 8935004775979897124 1768 4 15357698604145973477 19302320 297 12396304786081164278 19304671 126 17313108592693673148 20028762 73 15698011751695902438 20156587 128 18187653467216227022 2026 5 15267072431841799868 20609170 45 17982730779554275598 21095123 145 13623538965266228177 21095123 293 17530960251274073253 21585481 104 18187650193939489788 21781055 127 17895464857209258224 21792961 116 17346597487840782003 23389318 12 16128381527930708304 23576562 1 17824261733686939111 23729398 52 16155095094671680330 25269216 80 17823416179387033147 3633792 109 18333737918950401170 3711267 37 16298390149545437020 3986486 107 18040157336171037998 4112364 45 12540990607506486906 4339292 15 16271938074047440796 474113 269 17988364759641458174 5718773 13 15913333519777489346 5758199 1 15285354041810258234 5911458 16 17822011999890010853 5937810 71 17603870039283738941 59682541 35 11314031283533542558 6081469 158 18059858359315162484 6126387 218 12679188189683670723 6201320 221 17845378735521275782 636783 156 17900261902247038226 6698420 124 16950288411947798624 9689198 14 16515404075318935130 9962374 69 13326561978162709840 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 625.64 35.07 2.35 2.02 4.61 0.14 -1.01 4.16 21.65 2.03 0.76 -1.27 0.32 -0.99 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1347.297 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 346.7 Conformer RMSD 7 2009.12.11 1.4 Diverse Conformer ID List 6 2012.02.08 1 30 42 10 100 54 57 27 80 40 99 76 83 81 49 94 59 98 97 101 18 67 2 4 79 16 92 90 63 69 15 33 89 61 46 68 38 13 93 9 31 29 88 77 28 45 65 70 62 72 35 44 104 11 48 39 75 73 22 66 41 64 21 50 14 19 17 26 51 56 103 87 85 24 20 60 43 6 7 32 55 5 58 3 47 52 53 102 96 36 8 86 84 78 37 91 25 71 34 23 95 12 82 74 105 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 40 1 -0.34 10 0.37 11 0.37 12 0.3 13 0.3 14 0.1 15 0.57 16 -0.14 17 0.06 18 -0.15 19 0.18 2 -0.34 20 -0.14 21 -0.15 22 0.14 23 -0.15 24 0.3 25 0.14 26 0.46 27 0.05 28 -0.15 29 -0.15 3 -0.34 30 -0.14 31 -0.15 32 -0.15 33 1.16 4 -0.57 44 0.15 47 0.15 5 -0.02 51 0.15 55 0.15 56 0.15 57 0.15 58 0.15 6 -0.84 7 -0.66 8 -0.57 9 -0.41 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 7 1 4 acceptor 1 6 cation 3 8 9 26 cation 5 5 8 9 24 26 rings 6 14 16 18 20 21 23 rings 6 27 28 29 30 31 32 rings 6 6 7 10 11 12 13 rings 33 0 0 0 0 0 0 0 1 3