71457524 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 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 9 9 9 9 9 9 9 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 1 1 1 1 1 1 1 1 1 2 3 4 5 6 7 8 8 9 10 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 18 19 19 20 20 20 20 21 21 22 24 25 25 26 26 27 27 27 28 28 28 29 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 37 37 38 38 38 39 39 40 40 40 41 41 41 42 17 54 23 13 16 18 18 24 22 23 29 14 17 43 15 44 45 16 46 47 48 49 50 51 19 21 52 23 25 27 28 22 26 24 53 30 31 32 35 55 56 57 58 59 60 61 62 63 33 64 34 65 37 38 36 41 36 40 39 66 67 42 68 69 70 71 42 72 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 1 1 1 1 1 1 13 10 14 17 43 1 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 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 5.1114 2.9895 3.6781 5.0705 5.2234 6.6567 2.0343 -6.5583 -0.5414 -5.6266 -4.0895 -0.3828 -6.786 -7.8112 -7.5076 -5.9855 -7.3018 -4.3237 -3.3331 1.5779 -2.0173 -1.7364 0.1268 -2.7985 2.6399 -0.9629 1.6088 1.8959 0.3809 3.4732 2.7723 -0.3208 4.4386 3.7376 -0.5925 4.5708 0.6914 -0.6907 0.4196 3.8781 5.3295 1.0616 -6.5415 -7.6249 -8.8496 -7.8826 -7.9585 -5.6745 -5.5523 -7.2054 -8.351 -3.5332 -2.6495 -6.9063 0.7434 1.6194 2.5045 1.2429 2.9313 1.7487 0.8494 -0.2987 1.1292 3.3986 2.1118 -1.0914 5.3228 1.2002 -0.0878 -0.5209 -1.7386 0.7062 1.6514 1.5091 2.7877 -1.9386 0.2285 -0.9096 4.0933 -2.4804 -2.2663 0.3635 -1.4129 -1.4766 -0.4429 0.6151 1.7978 1.773 -1.2764 -0.093 0.8454 -2.7054 0.4006 -0.95 -2.1309 -1.8081 -1.6272 1.364 -3.9225 -3.2767 -1.2986 -1.7183 -0.5564 2.0177 -0.7383 0.4237 1.6324 0.3326 2.9399 1.7559 2.5547 1.5695 -0.8352 3.2084 -1.0848 0.9004 0.2797 2.7449 1.6419 2.1692 2.3813 -0.7537 -1.5508 1.9029 -2.8753 -2.9959 -4.5717 -3.7254 -4.5298 -4.1272 -3.6341 -2.5471 -2.2105 -1.0254 -0.5168 -2.5436 -0.4686 1.1469 1.0971 3.4605 2.3563 0.707 2.0142 2.7662 2.7633 3.2161 1.5978 -2.714 -2.8038 -1.6402 -1.4285 -0.8529 1.9008 -0.0238 0.0885 -0.2738 0.3795 0.8135 -0.0912 -0.1993 -0.7928 -0.086 -0.3261 0.839 -0.3914 -0.2169 0.8661 0.0184 0.5847 -0.6416 -0.1163 2.2506 -1.5159 -0.5303 1.4687 0.4102 -0.7613 1.2375 -1.9595 0.1224 0.1442 1.8351 -2.2256 2.182 -1.9538 -1.1736 1.2349 1.8567 0.7384 0.3067 -1.0785 -1.1721 0.6039 -1.7503 -0.6434 -0.462 0.1524 -1.6003 0.0683 -1.1839 0.0712 2.4848 2.3147 3.055 -1.8523 -2.3288 -1.3826 -1.2286 2.3266 -2.7949 -0.0581 0.9507 2.5258 2.0961 2.0187 -3.2514 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 04425AF400000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 154.1153 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 45.671 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18409731751498944782 10581848 31 18187927227657110533 11513181 2 17982737669108891486 11828532 37 18339933700626431646 12107698 1 17131837517310907880 12156800 1 12330733477080230160 12788726 201 17385723539335599892 1361 2 18186804698761050224 14020679 6 17530686533092331715 14068700 675 18413112736073239493 14114211 68 18041576736583731578 14955137 171 18060139843087445173 15001296 14 18041845150338003053 15183329 4 11600003258923754907 15264996 19 17841170865292227040 15324884 4 18124894592753518514 15439362 3 17972051485117580036 15840311 113 17989205950170857985 15927050 60 17976268150700359958 15968369 153 17907858754072874595 16728300 4 13253127641259305196 17492 54 17603879917945610766 20642791 178 18116994584021033073 20642791 35 18341891883368606203 21033648 29 18270675484593421898 23559900 14 18413395344963079389 24771293 8 18337942493526283097 2818148 4 17768539287576580882 3411729 13 18343011208039325537 394071 54 18411978053495859817 4093350 32 17346598581806806549 513532 50 18272370867141192638 5265222 85 17110463324858597916 70251023 43 17902513688304799363 86090 222 18411415129043308074 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 786.74 16.24 4.09 2.35 26.47 0.31 -0.37 -1.04 2.2 -2.06 -0.09 -4.68 0.66 0.76 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1709.731 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 434.5 Conformer RMSD 7 2012.11.26 1.2 Diverse Conformer ID List 6 2012.11.26 1 41 15 54 50 8 44 37 52 48 33 25 30 36 47 46 51 35 53 43 11 45 22 24 29 49 27 31 38 42 21 13 39 28 7 10 17 34 6 40 32 4 19 26 18 14 23 16 2 9 3 20 5 12 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 45 1 -0.34 10 -0.84 11 -0.62 12 -0.48 13 0.37 16 0.37 17 0.28 18 0.41 19 -0.15 2 -0.34 20 0.2 22 0.12 23 0.57 24 0.16 25 -0.14 29 0.3 3 -0.34 30 -0.15 31 -0.15 32 -0.14 33 -0.14 34 -0.14 35 -0.15 36 -0.15 37 -0.15 38 0.14 39 -0.15 4 -0.34 40 1.16 41 1.16 42 0.19 5 -0.34 52 0.15 53 0.15 54 0.4 6 -0.34 64 0.15 65 0.15 66 0.15 67 0.15 68 0.15 7 -0.19 72 0.15 8 -0.68 9 -0.57 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 10 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 9 1 8 acceptor 1 8 donor 1 9 acceptor 3 10 11 18 cation 3 20 27 28 hydrophobe 5 10 13 14 15 16 rings 6 11 18 19 21 22 24 rings 6 25 30 31 33 34 36 rings 6 26 32 35 37 39 42 rings 42 1 1 0 0 0 0 0 1 1