71463569 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 16 8 8 8 8 8 8 8 7 7 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 2 2 3 4 4 5 6 7 7 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 15 16 16 16 19 20 20 20 21 21 23 23 24 24 25 25 26 26 27 11 13 17 40 17 18 41 18 19 22 47 22 12 13 30 14 19 38 12 15 16 17 28 14 29 18 31 32 33 34 35 36 37 20 21 22 39 23 24 25 42 26 43 27 44 27 45 46 1 1 1 1 2 1 1 2 2 1 1 2 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 1 1 1 2 1 2 1 1 1 1 12 9 11 17 28 1 1 13 1 9 14 29 3 1 14 10 13 18 31 1 1 20 19 21 22 39 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 1.6407 5.2745 3.7454 1.2245 2.4543 -1.6469 -3.1155 -2.3694 2.9969 0.175 2.4773 3.589 2.2739 1.1355 1.4397 3.0488 4.1814 1.6767 -1.1555 -1.9771 -3.0807 -2.5076 -2.8441 -4.3302 -3.857 -5.3431 -5.1066 4.4031 2.9707 3.7194 0.6282 1.0458 1.8809 0.5929 3.5641 3.7737 2.2592 0.4792 -1.3013 5.6765 1.5949 -1.8756 -4.5357 -3.6726 -6.315 -5.895 -3.4386 -1.0146 -1.9421 -0.7052 3.4328 3.6144 1.073 0.9821 2.69 0.4481 1.117 -1.8922 -0.8916 0.6182 1.6102 -2.1367 -3.2188 -1.1469 2.9724 0.8862 0.377 -0.5466 1.4903 -1.9164 -0.0241 -2.7638 -0.8713 -2.2412 -0.894 0.9599 1.1609 1.7699 -1.2118 -2.7085 -2.726 -3.7514 -3.0724 -3.8819 0.9948 -0.2066 -2.1235 4.3148 -2.336 1.0406 -3.8303 -0.4642 -2.9007 1.6897 1.8305 -1.164 -2.3161 -0.4462 1.4429 1.6335 -2.6535 -1.3568 0.0584 0.1946 0.4579 0.0867 1.3221 1.1469 -0.647 0.9581 -1.2634 0.7446 0.5218 -0.662 -0.1724 -1.5498 -0.0567 0.1611 0.3924 0.6103 0.7259 0.8265 2.0966 -0.0342 2.1069 -1.0769 -1.4718 -0.2763 0.151 1.7673 1.3307 -0.7668 -1.304 -2.0402 -0.6632 -0.3127 0.0941 0.4828 0.8734 1.0765 -3.2511 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 0442729100000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 62.5318 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 86.703 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 18040438810589028019 10369192 42 17907009935032788452 12160290 23 17053862183983057848 12166972 35 17967255278669715286 12553582 1 18127408947790118202 12633257 1 18201732734452011539 12707595 3 18342731884556269702 12714826 92 18335135363278748151 12788726 201 17622435048516987032 13402501 40 18412832395015575535 13533116 47 17986950950706666555 14223421 5 18335969974103100793 14251757 5 18121218679845917325 15664445 248 17899425469527546061 17349148 13 11599712974942408795 1813 80 17703242723655355836 20645477 70 18270671095273637537 20693207 138 18334855047790161541 22182313 1 18342160177322729138 22393880 68 18188210893071883878 22907989 373 17749657486309606759 23557571 272 17895180169296348165 23559900 14 18342736343085796577 314173 41 18341898480475510370 46194498 28 18041564744844871276 59755656 215 18197503037484111608 6049 1 18261659433537761805 621550 34 18120079830950137865 6287921 2 18048316935955691597 6669772 16 18055071227991867908 6823239 73 18411415116036930818 7399639 24 18119229904019349505 9709674 26 18264744654691053981 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 508.45 10 3.92 1.78 5.04 1.65 0.68 -6.91 1.6 -1.73 -0.6 -0.67 0.46 2.19 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1054.506 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 290.5 Conformer RMSD 7 2012.11.26 1 Diverse Conformer ID List 6 2012.11.26 1 17 27 64 58 71 36 60 62 42 52 44 39 23 63 35 6 22 45 12 61 16 56 47 24 5 59 54 20 4 34 8 29 68 33 65 67 48 13 69 38 70 2 37 57 49 53 40 66 30 9 26 19 41 46 10 43 51 31 18 11 55 25 32 50 3 21 28 7 15 14 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 35 1 -0.46 10 -0.73 11 0.23 12 0.33 13 0.5 14 0.36 17 0.66 18 0.66 19 0.57 2 -0.65 20 0.27 21 -0.14 22 0.66 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 3 -0.57 30 0.36 38 0.37 4 -0.65 40 0.5 41 0.5 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.5 5 -0.57 6 -0.57 7 -0.65 8 -0.57 9 -0.9 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 9 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 17 1 10 donor 1 2 acceptor 1 20 anion 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 cation 1 9 donor 3 11 15 16 hydrophobe 3 2 3 17 anion 3 4 5 18 anion 3 7 8 22 anion 5 1 9 11 12 13 rings 6 21 23 24 25 26 27 rings 27 4 3 1 0 0 0 0 1 2