70326004 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 5 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 12 12 13 13 14 14 15 16 16 17 18 18 19 19 20 11 6 8 25 11 36 37 15 17 6 7 21 22 11 23 9 10 24 12 26 27 28 29 30 31 32 33 13 14 15 16 17 34 18 19 35 38 20 39 20 40 41 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 1 2 1 1 6 2 11 5 23 2 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 2.7613 1.1609 4.0336 -3.7716 3.3271 2.5398 2.7786 0.2779 3.606 2.78 3.095 -1.1483 -1.9693 -1.6393 -3.2923 -1.5023 -2.9467 -4.1075 -2.3392 -3.6434 4.374 3.3507 2.5732 1.7474 1.1076 0.318 0.6064 3.5856 3.2072 4.6514 2.4686 2.0827 3.7775 -1.0322 -0.4914 4.3109 4.4859 -3.3848 -5.1333 -1.975 -4.3033 -2.5511 -0.447 -2.1319 -1.3064 0.6442 -0.393 2.0845 -1.004 3.0109 2.6185 -1.7994 -1.0731 0.0606 -2.3137 -0.1037 1.3309 -2.3756 1.0229 2.4405 2.2859 0.6315 0.3362 -0.1176 2.1059 -0.9762 -0.4258 -2.0134 2.6669 4.0307 3.0491 3.6686 2.0638 2.5526 -3.2115 1.498 -1.493 -3.04 -3.3182 0.9284 3.4206 3.1463 -0.8142 -0.2203 1.0519 -0.584 -0.5451 0.2707 -0.4507 0.7914 -1.3464 0.9825 0.099 0.314 0.2471 -0.0664 -0.2141 0.6251 -0.5045 -0.2803 0.5488 0.0955 -0.2125 -1.5999 1.3314 -0.8236 -1.0899 1.7235 1.0728 -2.386 -1.3259 -1.0216 1.0054 1.6173 1.4297 -0.0311 0.9843 1.7902 1.0426 -0.8158 -0.6321 0.8413 0.0326 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 043116F400000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 49.3298 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 40.626 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 18194686096972525644 10616163 171 18341054115558824166 10756046 5 18411704287484226806 12173636 292 18413101780096470581 12403260 363 18339914927329161623 12633257 1 18268151963452137116 13140716 1 18410295779040609041 13583140 156 17604716530493774979 14250199 8 18408608036901981930 14790565 3 18342745066666216729 15442244 35 18337670815491008018 17492 89 18411138043286543559 17980427 23 18127946699386866978 18186145 218 17821722819330234907 19930381 70 17907573980123235777 21501502 16 18411419522620544136 21524375 3 18118408337141770763 22393880 68 18270409398822084308 2255824 54 18260548914119828826 22749437 52 18409724092828665364 23227448 37 18411416168652090837 23366157 5 18186518826270143282 23402539 116 18056462968381768711 23558518 356 18335419084180723403 23559900 14 18271800203452673546 312423 11 18410302418690965139 345986 75 16810932803924935378 4280585 95 17911540705224258342 474 4 17895474833895870724 5104073 3 18410293614377183259 53777708 50 18410295834564161522 67856867 119 18337663217883733128 7097593 13 18263916640588873746 7364860 26 18413107277807512074 74978 22 18410297969263095386 7832392 63 18266177236468837010 84936 182 18338516447470500184 9709674 26 18413673499851546286 9971528 1 18197212551908496530 9981440 41 17973442393422931200 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 390.78 8.53 3.79 0.96 0.99 0.63 -0.02 1.72 -1.17 1.71 -0.22 0.63 0.23 -1.25 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 818.867 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 220.7 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 90 109 111 80 28 61 112 85 63 38 79 65 19 40 47 73 95 34 14 66 107 57 93 37 87 94 11 77 103 6 110 33 62 16 96 58 74 72 50 41 27 9 91 26 106 56 44 29 4 43 97 82 113 48 76 3 25 89 42 55 30 20 64 22 84 2 13 17 101 24 39 51 45 53 71 49 35 10 15 7 31 69 23 32 99 5 88 8 46 59 104 52 75 81 86 92 70 83 78 108 12 18 36 105 60 68 102 100 54 98 67 21 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 24 1 -0.57 11 0.57 12 -0.14 14 -0.15 15 0.31 16 -0.15 17 0.16 18 -0.15 19 -0.15 2 -0.9 20 -0.15 25 0.36 3 -0.8 34 0.15 35 0.15 36 0.37 37 0.37 38 0.15 39 0.15 4 -0.62 40 0.15 41 0.15 6 0.33 8 0.41 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 6 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 8 1 1 acceptor 1 2 cation 1 2 donor 1 3 donor 1 4 acceptor 3 7 9 10 hydrophobe 6 13 15 16 18 19 20 rings 6 4 12 13 14 15 17 rings 20 1 1 0 0 0 0 0 1 3