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2012.11.26 96.5473 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.787 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18259988146188687457 10280341 67 18264476313524972197 10411042 1 17977668942529033579 10670039 82 18408880733388078413 10674148 151 18113336419743597384 10835480 77 18343302535438917255 11505856 67 16628291896347793657 11524674 6 13118002214728764361 11991303 11 17060048289582418318 12633257 1 16081375180153218094 12895836 83 18343016688301771175 13673619 4 11312053240366426730 13685833 64 8718830886228709286 13690498 29 17774430720355956623 13726171 33 18268998579681052953 13911987 19 17060337401633303623 13914758 101 18410011040284450530 14394314 77 18268997488564920897 14556957 393 16271939215374975976 14739800 52 18262225643102004697 14767858 380 15339122329757294550 150020 25 18131069337747128756 15183329 4 17989209226776834616 15289351 153 18338227181755229072 15419008 145 18188195517389878360 1577012 14 18334289846952416266 15961568 22 18334858286164445829 16989713 51 17630600331361318167 16994733 274 18260827090144710688 18335252 114 18060415803442283236 19611394 137 18043260243842069371 20157964 124 17704079517130170878 20511986 3 17968086479157984023 21033648 144 18187638060556665119 21033648 29 18339913927303414880 21150785 3 17561080328518260383 21298829 104 18334579027390690788 21424621 283 18259987054518310746 21774942 28 18270683056969131712 21987483 16 13409654336013136585 22122407 14 17895489123437057700 23559900 14 16558177332449851146 23569914 2 17762286506293936469 23576562 1 17702366516336797637 25269216 80 17417511585459123901 2838139 119 18412542150020900196 34797466 226 17989212529691217615 4073 2 18113345214671503770 4093350 32 18260827056402690130 4098825 35 18341049631882271830 44249763 50 17773860047359726658 44280117 145 17916864763689824575 445580 204 18333452032040015953 44802255 64 17988927798692006015 5104073 3 17676207931783476091 5265222 85 18342457033053002687 5385378 56 17531241726366750562 543368 44 18335137567024290773 5758199 1 17748828514186859314 5937810 71 17917436376386982545 636775 72 18408885161278067808 6691757 9 16081092614186327787 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 565.14 23.72 2.82 1.11 19.65 0.99 0.24 13.23 -3.51 -4.23 0.02 1.01 -0.1 1.45 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1248.226 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 305.2 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 97 126 40 19 52 75 27 122 57 9 12 50 108 84 20 72 123 5 8 90 41 113 21 79 110 64 4 128 93 24 30 109 118 15 6 119 100 43 3 62 112 125 94 36 74 78 73 115 55 28 111 34 106 121 80 70 56 86 87 47 71 7 59 92 82 60 96 116 98 77 13 11 45 89 32 104 2 14 102 61 107 63 51 23 22 101 25 39 16 88 53 37 48 58 67 95 127 129 85 69 91 83 114 31 26 29 103 17 42 81 66 105 46 35 44 68 117 124 54 18 120 10 76 33 65 38 49 99 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 41 1 -0.57 10 0.23 11 -0.15 12 -0.15 13 0.09 14 -0.15 15 -0.15 16 -0.15 17 0.18 18 0.42 19 0.16 2 -0.57 20 0.36 21 0.16 22 0.09 23 -0.14 24 0.54 25 -0.15 26 -0.15 27 0.14 28 -0.15 29 -0.15 3 0.33 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 38 0.15 4 -0.57 41 0.15 42 0.37 43 0.15 44 0.15 48 0.15 49 0.15 5 -0.73 6 -0.62 7 -0.15 8 -0.02 9 0.01 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 2 acceptor 1 5 donor 1 6 acceptor 3 3 4 9 cation 5 3 4 7 9 10 rings 6 22 23 25 26 28 29 rings 6 6 7 10 14 19 21 rings 6 8 11 12 13 15 16 rings 29 0 0 0 0 0 0 0 1 4