70698649 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 6 7 8 9 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 4 5 9 6 8 7 9 6 7 8 12 10 11 13 26 16 17 18 19 14 27 15 28 15 29 30 20 31 21 32 22 33 23 34 24 35 24 36 25 37 25 38 39 40 1 1 1 2 1 1 2 1 2 1 2 1 1 2 1 2 1 2 1 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 1 1 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 -1.8198 -1.6013 -0.3114 -0.5952 -3.0103 -0.5152 0.3176 -2.8643 -1.5975 0.7945 1.7434 -4.2654 -4.0214 -5.4037 -5.2833 1.4343 1.3895 2.4635 2.4124 2.6693 2.6244 3.8526 3.8014 3.2643 4.5215 -2.3886 -4.3863 -3.9488 -6.3894 -6.1756 0.9793 0.8999 1.9573 1.866 3.1679 3.0883 4.4132 4.3223 4.2263 5.6029 1.2326 -1.5568 2.8581 0.6052 0.4905 -0.8368 1.6377 -0.9116 2.5807 -1.5229 1.5111 1.0991 -1.6946 0.2951 -1.095 -1.8205 -1.874 1.4391 1.4596 -2.4692 -2.5226 1.3154 1.3361 -2.8202 1.2639 3.3175 2.1768 -2.7788 0.7518 -1.7139 -1.5522 -1.6467 1.4777 1.5147 -2.6998 -2.7948 1.2581 1.2948 -3.3241 1.1664 -0.0473 0.0391 -0.0612 -0.0371 -0.0162 -0.0072 -0.0262 0.0325 -0.0757 -0.0157 0.0059 -0.0244 0.0721 0.0153 0.0636 1.1876 -1.2273 -1.1866 1.2288 1.1791 -1.2359 -1.1563 1.2592 -0.0326 0.0667 -0.0996 -0.0604 0.1093 0.0094 0.0945 2.1375 -2.1707 -2.1483 2.1674 2.116 -2.1794 -2.0847 2.2113 -0.0393 0.0905 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 0436C69900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 80.3648 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.65 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10906281 52 18116166617200169417 10967382 1 18410575123328334095 11578080 2 17242155865184508910 11963148 33 18191018122188582395 12236239 1 17677044754685017604 12422481 6 18195217015549931906 12592029 89 18335985371212639144 13140716 1 17907014328888982977 13224815 77 18413388726592380233 14223421 5 18339637845871886124 14790565 3 18121223335506264805 14863182 85 18337115652234179790 15081414 286 18410864261081043513 15196674 1 18410293580265188385 15536298 74 18412545392636812363 15664445 248 18335712684066888804 1601671 61 18410856607101006545 17909252 39 18129960970366508070 1813 80 17313107436656575669 18681886 176 18191025801853422764 19591789 44 18050006898180719595 20028762 73 17696475457151823871 20567600 347 18335140921098440970 20600515 1 17403723464216198834 20691752 17 17459199490393082376 20739085 24 18194144961695778761 20775438 99 17540492922270115485 20905425 154 18341054025765268756 21033648 29 14548740560999840841 21421861 104 18114456760596332290 21452121 103 18342172263171107666 21792934 111 18338230458957954257 22182313 1 18261944146988333829 23184049 29 18265612082949013055 2334 1 18410293614456147687 23366157 5 18113904810423498446 23558518 356 18191031105636665601 23559900 14 18338233743642688287 23566358 2 18336824195706020165 3411729 13 18411132550391643472 34934 24 18341611559638407167 350125 39 18338237042425419788 460360 51 18264500498738341681 463206 1 18339358685803667127 465052 167 17677331743972020609 474 4 18041283261193602118 5104073 3 18411708652057217091 5265222 85 18196936802714229960 5895379 119 16986608441824255024 59755656 215 18410578388015286278 6138700 20 18410018737023931702 6823239 73 18128537059827099282 70251023 43 18267315226619447531 7364860 26 18343300332236816734 9709674 26 18335704966289719219 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 499.55 9.28 3.37 1.09 8.92 0.71 0.01 0.28 0.19 -2.44 -0.06 -1.23 0.19 0.14 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1140.338 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 257.9 Conformer RMSD 7 2012.11.26 0.6 Diverse Conformer ID List 6 2012.11.26 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 40 1 0.33 10 0.09 11 0.05 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.63 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.24 40 0.15 5 -0.02 6 0.45 7 0.17 8 0.18 9 0.04 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 2 acceptor 3 1 3 9 cation 5 1 3 4 7 9 rings 6 1 2 4 5 6 8 rings 6 10 16 17 20 21 24 rings 6 11 18 19 22 23 25 rings 6 5 8 12 13 14 15 rings 25 0 0 0 0 0 0 0 1 1