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44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 0.3569 2.5859 -2.2518 0.1585 1.4117 -1.8829 3.0684 -3.5618 3.3781 4.0617 1.5719 -0.9614 0.2208 1.5445 2.7342 -2.3735 -0.9872 0.2323 1.7447 -3.1377 2.6806 -1.9016 2.2114 -3.2299 -2.936 -4.1105 5.0989 4.1863 -3.707 2.2952 -4.861 -4.6603 1.0206 1.7138 -0.7001 0.0403 2.6252 -2.7503 -4.2074 -3.4016 0.4856 2.6195 -1.7878 -4.305 4.9366 5.2064 6.082 3.6111 3.9033 5.2239 1.3116 -1.1617 -5.6071 -5.2548 1.0052 0.1429 0.9713 -4.1839 2.6114 0.5454 2.8419 0.2378 -2.0887 -1.609 -0.5925 -2.7693 -3.3123 1.2619 1.3546 1.7059 1.4899 0.2877 1.0864 2.0053 0.5032 0.3517 -1.1322 0.7346 -0.3335 -0.4797 -1.4335 2.7833 -0.4445 0.7434 1.0515 2.5933 -1.5822 -2.8299 -0.3966 -1.5575 -3.6277 2.337 2.5916 0.6097 1.7555 3.7325 3.0463 2.2154 3.4045 -0.1783 3.6533 1.6453 1.6482 -0.003 1.3284 2.7047 3.3886 2.7791 -1.6693 -1.5309 -0.3742 -2.4371 -4.355 -2.9793 -4.1449 -3.4246 1.4736 -2.2537 1.3755 -3.3237 -1.7571 -2.0086 2.464 -0.5312 1.2126 0.2085 -0.1841 -0.375 0.601 -1.3117 0.7962 0.2255 -1.2734 -2.104 -0.81 0.5857 1.3237 -1.2188 0.4198 -0.7982 -0.1659 1.6022 1.2176 -0.3833 0.1289 0.8842 1.884 1.1474 0.9482 -0.6511 -0.9743 1.229 1.6606 -1.0646 -0.3756 -1.7189 0.926 -2.9014 1.1074 2.1772 2.1228 1.4893 0.8167 -1.306 0.3162 -0.6878 -2.6266 -2.6548 2.6728 1.3803 0.1328 0.871 1.9105 -0.1722 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 04400CB500000002 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 114.1505 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 86.459 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10863032 1 18338793408072754472 11421498 54 17971507128013772357 11578080 2 17968934176120531956 11595378 159 18342182184798450561 11640471 11 12535056452676355581 12166972 35 8070035440859927233 12363563 72 15502091955720758357 12422481 6 17346311550007682158 12553582 1 18270679882819157137 12633257 1 18202004378026814825 12930653 34 18408597050412867340 13140716 1 17980200013061196673 13224815 77 18260831492522871625 13583140 156 18339912753828225177 13726171 33 17700167372363673776 13782708 43 16154815849215038138 14223421 5 18342183224038189581 14341114 328 18269280217016908344 14787075 74 18125161782082907204 14856354 85 18268711800081698982 14955137 171 17703239536753322712 17349148 13 17313392265633530944 17809404 112 16226311660555345315 17974551 9 17623834743602876746 1813 80 17095250198396881695 18981168 100 14764051389773097814 20775530 9 17607526826059010315 21033648 29 15339123454843787907 21421861 104 18337684043900466435 21756936 100 18058436777138989912 23559900 14 18118124675610241276 25222932 49 18198064883836575099 35225 105 18049702307511193506 3797600 57 18131070471760861512 392239 28 18339358698820061498 463206 1 17826517953286268347 469060 322 18193257792697254929 6287921 2 18334297526554732906 7097593 13 18339358552717255137 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 621.32 8.61 3.58 2.24 1.91 1.79 -0.99 0.11 4.45 -0.83 0.85 -0.2 0.04 -0.58 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1372.001 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 328.2 Conformer RMSD 7 2012.11.26 0.8 Diverse Conformer ID List 6 2012.11.26 2 8 5 6 4 3 9 7 1 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 40 1 -0.68 10 -0.81 12 0.14 13 0.28 14 0.48 15 0.33 16 0.42 17 -0.12 18 0.49 19 -0.06 2 -0.68 20 -0.14 21 0.49 22 0.05 23 0.03 25 0.03 26 -0.15 27 0.27 28 0.27 29 0.08 3 -0.68 30 0.49 31 -0.15 32 -0.15 33 0.06 4 -0.57 41 0.4 42 0.4 43 0.4 44 0.15 5 -0.53 51 0.45 52 0.45 53 0.15 54 0.15 58 0.45 6 -0.53 7 -0.57 8 -0.53 9 -0.57 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 2.6 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 17 1 1 acceptor 1 1 donor 1 10 cation 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 donor 1 6 donor 1 7 acceptor 1 8 donor 1 9 acceptor 6 11 12 13 14 17 18 rings 6 11 14 15 19 21 23 rings 6 12 16 17 20 22 25 rings 6 20 25 26 29 31 32 rings 33 6 5 1 0 0 0 0 1 168