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openeye.com 2012.11.26 139.903 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 71.226 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18409448111731967214 10483366 6 13840265905672820697 10930396 42 18336816563390704203 11411753 29 17915474796150323822 11828532 37 17677626426157848347 12120059 9 18187646929912966667 12202916 173 18408045126390152907 12539747 91 18261384569238627765 13811026 1 18408039594149768901 14394314 77 18411139147783877911 14840074 17 17775563156669929204 15183329 4 8790889588057236542 15188451 53 17385445414385530558 15347590 135 18408882915252447434 15392192 104 16773800307600692191 15664458 105 18261401065912378545 18393751 57 18060699498347751062 20105231 36 18272379621007787814 20721686 146 13686027462769150705 21792934 111 18334575742067685693 21792938 169 18122900091587001301 23576562 1 10447057547907666587 24771293 8 17704078391621678047 3383291 50 17385732404675555083 3711267 37 15123516929861368227 4058900 60 9511196139872205797 4112364 45 15267059289832964393 5104073 3 18195807367410466626 6126387 218 18409730648114024531 9689198 14 13398632757687056167 9962374 69 18270964682992449423 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 713.95 28.05 3.74 1.8 14.27 3.17 0.02 -14.49 -17.17 -2.53 -0.32 0.25 -0.12 2.32 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1520.856 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 395.8 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 3 62 32 49 48 51 2 35 28 53 69 23 15 37 70 44 63 79 30 74 75 58 65 7 67 20 31 54 34 80 66 43 76 10 59 33 77 19 27 14 21 26 68 24 12 1 36 29 5 42 55 71 18 40 47 41 78 81 22 39 57 72 11 64 13 60 25 50 6 73 52 9 16 38 61 8 46 56 17 45 4 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 42 1 -0.57 10 0.14 13 0.3 14 0.3 15 0.27 16 -0.14 17 0.69 18 -0.15 19 -0.15 2 -0.36 20 0.41 21 0.3 22 -0.15 23 -0.15 24 -0.15 25 0.48 29 0.31 3 -0.36 30 0.41 32 -0.15 33 -0.15 34 0.08 35 0.08 36 0.28 37 0.28 4 -0.66 48 0.36 49 0.15 5 -0.9 50 0.15 53 0.37 54 0.15 55 0.15 56 0.15 6 -0.73 66 0.15 67 0.15 68 0.4 69 0.4 7 -0.62 8 -0.62 9 -0.9 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 11.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 14 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 5 cation 1 5 donor 1 6 donor 1 9 donor 3 7 8 25 cation 3 8 9 30 cation 4 21 26 27 28 hydrophobe 6 16 18 19 22 23 24 rings 6 29 31 32 33 34 35 rings 6 4 10 11 12 13 14 rings 6 7 8 25 29 30 31 rings 37 0 0 0 0 0 0 0 1 26