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MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 87.0849 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.817 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10076449 9 18408325501279475840 10533779 1 15122408520132058851 11478447 183 8285910231109170777 12166972 35 18187647990252404852 13150687 139 11025789873584870368 13673619 4 18187081776234523413 13685833 64 18412823590474289978 13782708 43 18259979370969205699 13914758 101 11743835863240803685 14040221 8 15502640600246445831 14202776 33 14996550769189102687 14251764 18 16988840609642876071 14344974 204 18191873546973233539 14767858 380 14129055915741239757 14840074 17 16988830688711853084 14849402 71 17559667537349131961 14955137 171 18411702106115873349 15064986 266 18342465794832966856 15131766 46 13755783911914086058 15142383 8 11024105452600454122 15183329 4 17489577936075128084 15301273 46 18341894070008035139 16992727 255 12107795137595264161 18335252 98 18410011040284346458 18608769 82 18333448763570494954 20105231 36 18410295804557951846 21150785 3 16226049989635672822 21267235 1 18412544306142033240 21403212 168 9799695887830292756 21781051 124 18261124001118279942 22149856 69 18202567259276772216 23522609 53 16199305563428424936 23559900 14 18129361792717385824 23569943 247 17702937020315318927 24771750 20 18047471416384880324 249057 25 15068895309849300468 25269216 80 18271261426202955220 2747138 104 18407761438760745985 2838139 119 11455885867466093603 3004659 81 18339913815697289054 3178227 256 18412263960699465243 3383291 50 18335135418850248571 34797466 226 18408041828070865620 4149490 64 17968087600640685098 437815 12 18336270119408142699 5104073 3 17702652247720518384 636775 8 18186526501039701678 6691757 9 15339114668115803343 999808 66 18408603660926614175 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 585.07 23.05 2.68 1.7 5.5 0.72 0.14 -17.26 -6.47 0.56 -0.17 0.85 0.13 3.56 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1200.119 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 338.1 Conformer RMSD 7 2012.02.08 1 Diverse Conformer ID List 6 2012.02.08 1 34 58 93 45 60 50 61 12 38 37 6 56 51 79 22 89 100 47 3 115 103 110 53 63 102 77 65 98 64 94 105 109 76 113 80 30 21 62 23 41 10 69 97 7 74 81 39 14 18 9 40 95 90 71 86 87 104 52 83 49 8 75 17 99 68 117 92 16 54 91 43 35 48 73 88 111 29 112 116 101 82 55 96 13 32 31 107 24 46 44 27 66 20 72 25 19 5 78 84 108 42 26 114 70 85 11 4 106 36 33 67 15 2 28 57 59 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 20 1 -0.68 10 -0.28 13 0.14 16 -0.15 19 -0.15 2 -0.68 20 0.28 21 -0.14 22 0.14 25 -0.14 26 0.28 27 0.14 29 -0.3 5 0.14 51 0.15 56 0.15 66 0.4 71 0.15 72 0.15 73 0.4 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.02.08 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 10 1 1 acceptor 1 1 donor 1 15 hydrophobe 1 2 acceptor 1 2 donor 3 20 23 24 hydrophobe 4 9 14 17 18 hydrophobe 5 3 4 5 6 7 rings 6 21 22 25 26 27 28 rings 6 3 5 8 10 12 13 rings 29 5 4 1 2 0 2 4 1 1