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041AF26E00000005 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 66.3871 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 40.597 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18334017219803280220 10076449 9 11599999973695467965 10087517 78 16486982769066431161 10299344 5 14923944539895917192 10429389 143 14907892795717891738 10883706 142 17275106132856926255 11315181 36 11815898964434107183 11524674 6 16443066118547813715 11963148 33 10809340083034283536 12236239 1 18187643643945506084 12373685 5 16056873611885327630 12838862 33 18130497566384672537 13533116 47 17131560445129564526 13673619 4 13840261503030675454 13685833 64 16732699459453219116 14123256 10 8935000374012841254 14251764 18 18409729594670884534 14344974 204 16517115006001961523 14347424 109 18411697700001550352 14444916 359 15357697478917485385 14767858 380 9439404627447479146 15142383 8 18334011696929115676 15183329 4 18131639988771999604 15301273 46 14634864258483445583 15348495 7 18115028640224702448 15352257 5 15213014947453090616 15461852 350 17203324563244755975 1577012 14 18262522610279018116 16991971 28 11458434539492614883 16994733 274 15841279164060669315 1818759 1 11963399548844105993 19315958 150 18343864416831899958 2026 5 13696687211143045000 20281389 69 18408605872238965181 20554085 129 17203885254383528214 21095086 128 14779265306607866240 21150785 3 11455890260758714064 21267235 1 11530478939269800740 21403212 168 18411697668876657879 21424621 283 16415215446293602571 21591340 7 18342451556842437303 21792934 111 18341608188405759712 21859007 373 18189044318411553252 22224240 67 18411420622675802799 23035841 295 14562530695484927121 23559900 14 17845112795466817100 246663 6 14201116799771556872 2838139 119 18411132554892755069 3009799 131 16128658552350239057 3178227 256 18410301319501181753 4093350 32 17059782117806362798 4325135 7 10735875075752273952 4340502 62 17530685407262487706 445580 126 18272370854076598163 5104073 3 18196653110953704514 5385378 56 18342462495533725151 5470011 282 11167946857184381536 636775 8 8718823215106317713 6371009 1 17988650700487462113 7226269 152 17917993888552324480 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 508.39 25.51 1.79 1.23 4.95 0.45 -0.22 -6.5 -12.5 0.46 0.34 0.32 0.14 -0.35 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1083.934 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 279.1 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 5 44 57 73 4 67 91 78 119 13 45 69 84 75 129 62 33 79 95 85 99 123 116 106 56 60 12 90 23 6 126 124 8 97 61 17 24 68 86 52 111 21 10 58 63 102 34 53 66 96 51 114 59 11 80 127 81 93 103 70 101 108 82 37 9 28 117 15 26 55 1 19 47 104 16 107 112 46 83 88 120 100 72 7 122 54 27 87 3 65 89 2 29 94 49 20 71 18 22 64 25 14 41 48 113 118 40 50 109 31 92 38 77 121 76 98 42 39 74 105 128 115 110 36 32 43 30 125 35 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 28 1 -0.57 12 0.3 14 0.54 15 0.09 16 -0.15 17 -0.15 18 0.31 19 0.16 2 -0.57 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.09 26 0.54 3 -0.73 4 -0.62 42 0.37 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.8 50 0.37 51 0.37 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 7.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 8 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 acceptor 1 5 donor 6 20 21 22 23 24 25 rings 6 4 15 16 17 18 19 rings 6 6 7 8 9 10 11 rings 26 0 0 0 0 0 0 0 1 4