45906931 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 17 16 8 8 8 7 7 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 2 2 3 3 4 4 5 6 6 7 7 7 8 8 8 9 9 10 11 12 12 13 14 14 15 16 16 17 19 19 20 20 21 21 21 22 22 23 25 25 25 26 26 26 18 12 17 9 21 10 25 24 13 17 24 26 40 11 14 16 10 15 11 27 13 19 20 15 28 29 18 30 18 22 31 23 32 24 33 34 23 35 36 37 38 39 41 42 43 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 2 1 1 1 1 2 2 2 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 16 8 30 18 1 17 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 1.0436 4.1321 -4.5194 -3.1904 -6.9437 4.051 -7.0788 -0.3702 -3.1583 -2.4913 -1.0972 5.6357 5.3898 -1.0371 -2.4313 1.0983 3.3062 1.8943 6.9391 6.489 -5.1189 8.009 7.7891 -6.4706 -3.4929 -8.3773 -0.5844 -0.4841 -2.9372 1.5253 7.1183 6.3286 -4.4899 -5.256 9.0259 8.6337 -4.0654 -4.0979 -2.5718 -6.6122 -9.1107 -8.3439 -8.6521 -1.367 1.332 0.5233 2.0585 0.4496 -1.2142 -1.8656 0.6716 0.5776 1.3479 1.3951 0.5098 -0.8507 -0.0988 -0.1456 0.7219 -0.1519 -0.1379 1.0314 -1.7178 -0.7592 0.1517 -1.2054 -0.6313 1.3986 -2.0239 1.9994 -0.6663 -0.7436 1.4974 2.0898 -2.7797 -1.406 -1.2232 0.5349 -1.8745 2.0874 0.5045 1.1289 -2.7008 -2.191 -2.8978 -1.1367 -0.8916 0.1859 0.8034 -1.0952 -0.38 -0.2178 -0.2067 0.7719 0.7859 -0.1667 -0.1736 -0.0048 -0.2126 1.7243 1.7313 0.7642 -0.0186 0.0393 0.0274 -0.3947 0.63 -0.1554 -0.3638 -0.0394 -2.3229 -0.8196 -0.9189 2.4688 2.4844 1.3939 0.1896 -0.5582 0.0047 1.6131 -0.1342 -0.5041 -2.95 -2.1434 -2.8494 0.1349 -0.0269 -1.4745 -1.3951 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.05.05 02BC7BF300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 83.8381 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.68 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 14045738227481561450 10299344 5 17989210351726034443 106641 1 17418091036307357650 11135609 99 17488457663346246095 11181472 205 13190609504551043494 11315181 36 15574726793458499996 12082328 90 18202000984591479693 12166972 35 18343024402411571496 12236239 1 17131838629654722672 12616971 3 16415473861643759096 13540713 4 16807871007807773985 13540713 5 13684863208746845625 13668630 136 18202569449662528894 13885169 127 18343304726278803569 13914758 101 13334729124505530588 14118638 360 16950558835809937568 14178184 131 17416963018993188695 14251764 18 17632579353305689986 14294032 229 16588855756266140493 150020 25 18334005099769685213 15142383 8 8214142963300082318 15183329 4 15719396114236130768 15198563 99 17458334222820367477 15419008 47 18040432196313414852 15461852 350 18259707791808252422 15537594 2 15841267064894735556 18335252 98 17489594467051303398 18603816 31 17703219729018125967 19489759 90 17313109635558453168 20105231 36 14908189663646479220 21033648 29 18336817629408412864 21130935 74 17845378756742546634 21150785 3 18040716970013924886 21267235 1 16630531738861073848 220451 1 14979954740742274044 23035841 295 15123507004022627768 23559900 14 17604155938024335272 23569917 315 17703239429833042590 23569943 247 17055020017631798638 23576562 1 15141821659744197567 2838139 119 12468354678947265751 3009799 131 15285357331744559709 4093350 32 11097843104226350808 4325135 7 18272934929274573327 437795 150 17169554228568826571 5104073 3 13541642867846951374 563151 97 15719943628251371449 59682541 35 16558746836644808314 5969126 39 18333446539410276197 59755656 215 17821728325404546850 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 513.22 24.4 1.8 1.29 0.09 0.31 0.17 11.29 4.61 -1.07 0.55 -1.77 -0.33 0.57 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1080.923 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 291 Conformer RMSD 7 2010.05.05 1 Diverse Conformer ID List 6 2012.02.08 1 52 2 44 39 48 14 18 46 13 12 16 33 35 28 8 49 51 34 26 50 54 36 31 23 41 56 11 17 43 29 55 38 19 9 4 53 40 45 32 47 10 21 30 24 15 20 25 3 37 22 42 5 6 27 7 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 35 1 -0.14 10 0.08 11 -0.15 12 0.04 13 0.23 14 -0.15 15 -0.15 16 -0.18 17 0.33 18 0.19 19 -0.15 2 -0.08 20 -0.15 21 0.34 22 -0.15 23 -0.15 24 0.57 25 0.28 26 0.3 27 0.15 28 0.15 29 0.15 3 -0.36 30 0.15 31 0.15 32 0.15 35 0.15 36 0.15 4 -0.36 40 0.37 5 -0.57 6 -0.57 7 -0.73 8 0.03 9 0.08 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 5 2 6 12 13 17 rings 6 12 13 19 20 22 23 rings 6 8 9 10 11 14 15 rings 26 0 0 0 1 1 0 0 1 2