70699550 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 8 8 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 3 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 10 10 11 12 12 13 13 14 14 15 15 16 16 17 9 30 9 4 6 7 9 5 8 18 10 12 11 19 20 21 22 23 24 25 11 26 27 13 14 15 28 16 29 17 31 17 32 33 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 3 4 6 7 9 3 1 4 3 5 8 18 3 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 2.1478 2.7308 2.2042 0.7218 -0.2512 2.514 3.2395 0.5408 2.3975 0.1727 1.5508 -1.6628 -2.6825 -1.9751 -4.0145 -3.3071 -4.3268 0.4245 3.5471 2.9987 3.3056 4.2426 0.8882 1.0917 -0.511 -0.4988 1.793 -2.4595 -1.196 2.2654 -4.8085 -3.5505 -5.3638 -2.3092 -1.1462 0.044 0.0679 0.6074 1.2104 -0.0436 0.9009 -1.1735 1.4405 1.8591 0.1698 1.1134 -1.1865 0.7006 -1.5994 -0.6558 -0.9551 1.525 -0.8456 0.8948 -0.2555 1.9311 0.4626 0.9415 1.827 2.6851 2.1748 -1.9371 -3.111 1.4351 -2.6554 -0.9773 0.2274 -1.6444 0.4074 0.9313 -0.1222 -0.5054 1.5375 2.2125 -0.4691 -1.0918 -1.1756 -0.0857 0.0391 -0.176 0.0735 -0.1416 -0.0167 1.1926 -0.6296 2.2448 2.0998 1.146 2.0766 3.0507 2.5179 -1.8526 -1.8351 0.1172 -0.2839 -0.3252 0.1721 -0.2142 0.0099 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 0436CA1E00000002 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 50.2937 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 25.428 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10465860 71 18261970560562145263 10616163 171 18193000541573736807 10922523 26 18411698764493816431 12932764 1 16950273014764094997 13296908 3 18130791148499338967 13571099 22 18059861636211542581 13581323 91 18201998858993761005 13583140 156 17274525616708667357 14115302 16 18343588438637634313 14144814 61 18261111894000526733 14178342 30 18336817624406167611 14350558 41 18343868818060028807 15536298 74 18412267245985326319 16945 1 18336264526975795740 18186145 218 18340210687403781695 18522853 266 18272370888710578351 19049666 15 17846212194697539969 19422 9 18186801417838156585 20279233 1 17704066322162312891 20442098 301 18341330076061335935 20559304 39 18339644541810426581 20645477 70 18040992994798631815 21524375 3 17319019716579581876 21730867 7 17917990602891890754 2255824 54 17749394818404003348 23402539 116 17822560634664069864 23463225 33 18409449172282927671 23559900 14 18131072593464091044 474 4 17170121596866662621 7364860 26 18339082721206771796 74978 22 17968097564225858339 7832392 63 18261396607240582725 9709674 26 18337115678120411143 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 338.11 6.63 1.85 1.42 5.59 0.34 0.51 1.52 -0.05 -0.48 -0.52 -1.26 -0.23 -0.14 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 724.896 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 185.4 Conformer RMSD 7 2012.11.26 0.6 Diverse Conformer ID List 6 2012.11.26 2 6 10 7 1 11 9 8 5 14 13 3 12 4 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 24 1 -0.65 10 -0.15 11 -0.15 12 0.03 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 19 0.15 2 -0.57 26 0.15 27 0.15 28 0.15 29 0.15 3 0.2 30 0.5 31 0.15 32 0.15 33 0.15 4 0.14 5 -0.17 6 -0.29 9 0.66 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 2.4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 5 1 1 acceptor 1 2 acceptor 3 1 2 9 anion 6 12 13 14 15 16 17 rings 6 3 4 5 6 10 11 rings 17 2 0 2 0 0 0 0 1 1