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2.0085 2.488 -3.0305 -2.8657 3.8486 -5.1315 -7.0306 5.3166 -6.4368 7.4619 3.2643 3.514 -2.8033 -1.3812 -3.0391 0.9972 1.2326 4.3858 -0.3096 3.6081 -1.1464 -4.4647 0.1602 -5.0093 -4.2534 4.3414 5.4619 -6.2534 -4.7297 5.3729 6.4935 -5.9697 -6.7319 6.449 4.1823 3.1766 4.449 -3.4919 -2.3796 -0.4793 4.4349 2.6799 -1.972 0.3334 3.4892 5.5091 -4.1349 -2.9492 7.3261 -7.6976 3.9077 -6.6047 -5.783 8.1177 4.3022 3.2523 4.1429 0.3188 2.9719 0.0404 1.7633 2.339 0.313 -1.1375 -3.3585 -2.5887 -2.7478 0.9926 1.9635 1.1181 1.6009 0.6706 1.197 2.4856 -0.0094 0.7475 1.319 2.8984 0.1799 3.342 -0.5171 -0.5597 -1.2383 0.2968 -1.1508 -1.269 -2.1609 -0.6257 -1.9055 -1.8425 -1.8546 -3.5924 1.5668 2.5093 1.9372 -0.1503 -0.2671 0.6062 0.8128 3.5745 4.3501 -1.4272 1.2516 -1.3146 1.4224 -0.3741 -2.3405 1.913 -0.6282 -2.5289 -2.3654 -4.5908 -3.6082 -2.8866 -0.2825 0.7393 0.7846 -2.4661 3.0503 -2.7302 -1.7107 0.4923 2.7688 -1.166 -0.4502 0.7156 -0.1374 0.0771 -1.5811 0.0047 0.4868 -0.6388 -0.1854 2.1012 0.533 -1.7108 0.7386 -0.529 0.6448 0.0199 -1.4718 -0.5919 1.749 -0.1546 -1.6461 1.6879 0.5213 -0.9876 1.3249 -1.3853 0.5339 0.1184 -1.885 -0.5363 2.1571 2.3828 0.7385 1.1053 0.6629 -1.9887 2.6582 -3.373 -2.2975 0.4788 3.9224 -2.4168 3.4865 -1.7741 1.7584 0.7463 2.1617 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 02A1A3E400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 118.53 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 86.362 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10169797 241 18343860018500396562 10319926 262 13901913331713092957 10622 236 17901097522161066210 10928967 22 18272927202902981134 10985338 8 13253676563544316944 117089 54 18054236423493781918 11796584 16 17677034807329497697 11991303 11 17975134245397678845 12166972 35 18259991474271793372 12236239 1 16844734265506394277 12342043 65 18043539506994725905 12422481 6 16845581876537531805 131258 43 18338535092319853740 13383668 40 18260835878682097491 13533116 47 17988643046807877920 13540713 4 18129080278601276992 1361 87 17968386731462941443 13782708 43 18261387901652726671 14950920 106 17775014513347230779 15183329 4 16298382448547663950 15352257 5 18259990361854241811 15510800 12 18335696152605137658 16112460 7 17274818116323263998 17134984 74 18040720264723859090 17909252 39 18409727323029064818 19246450 95 17559414478540020577 19841028 212 17916855950501556727 20028762 73 17632577158324727878 208703 8 18271243803720355702 21033650 10 16660361433826061653 21599406 157 17385722473972629575 21682296 61 18342178873536914639 2303208 19 18261673761574638821 23516275 100 15142383552945190510 23522609 53 17913246201771554240 23559900 14 18113620113852401677 23569943 247 18060139804185670975 24983565 74 18057033821535088095 25269216 80 15575009389975550507 2748736 6 10737284662259369230 3383291 50 18411982451464171826 34797466 226 17386287704701397749 3862424 121 17460620218810481499 42767 28 17530966839189461346 439807 62 18260554393912438526 44880568 143 17240204326629868292 46194498 28 17749953391997305932 484989 97 18260277347659316738 50009960 94 17901376806826411562 504579 68 15068617180261514954 504843 32 8141791764834446881 5104073 3 17775283850419848065 513202 73 18201727232483074837 6058803 2 16771537650352482925 6201320 77 18042992946594444923 6697151 62 18058707157835853925 6700243 42 17385716968024470799 7970288 3 18412546509059634778 86090 222 18335977649304858490 8863177 126 18338803423825790439 9962374 69 17703496779581799022 999808 66 18408895044292812527 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 661.59 20.39 3.82 2.23 4.78 0.5 0.28 20.54 -3.45 -4.1 1.98 1.72 -0.02 3.49 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1474.449 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 348.9 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 132 140 114 83 103 69 37 66 124 155 156 35 145 130 60 53 137 63 38 72 65 36 80 70 139 29 87 147 73 118 92 3 150 55 122 151 13 18 105 68 8 152 144 12 71 89 101 135 153 16 78 44 108 128 158 157 75 154 143 90 25 138 28 20 23 84 51 67 110 141 86 117 85 102 119 59 107 22 47 4 52 129 97 148 2 134 40 142 120 91 136 24 116 131 146 93 77 39 27 32 100 113 17 96 76 9 50 6 64 81 125 61 57 94 45 15 111 115 98 26 31 10 42 7 56 95 133 127 149 34 109 99 106 62 19 79 58 49 43 33 74 123 88 54 11 48 82 41 21 104 46 112 5 126 30 121 14 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 48 1 -0.36 10 -0.53 11 0.42 12 0.28 13 0.42 14 -0.14 15 0.34 16 0.08 17 0.08 18 -0.14 19 -0.15 2 -0.36 20 0.28 21 -0.15 22 0.42 23 -0.15 24 0.09 25 0.08 26 -0.15 27 -0.15 28 0.08 29 -0.15 3 -0.36 30 0.08 31 -0.15 32 0.08 33 -0.15 34 0.08 35 0.28 4 -0.68 40 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.4 49 0.15 5 -0.68 50 0.15 51 0.4 52 0.45 53 0.45 54 0.45 6 -0.57 7 -0.53 8 -0.36 9 -0.53 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 17 1 1 acceptor 1 10 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 7 donor 1 8 acceptor 1 9 donor 6 1 2 11 12 16 17 rings 6 14 16 17 19 21 23 rings 6 18 26 27 30 31 34 rings 6 24 25 28 29 32 33 rings 6 3 13 15 22 24 25 rings 35 4 3 1 0 0 0 0 1 117