68632256 -OEChem-04232404553D 55 59 0 0 0 0 0 0 0999 V2000 1.6826 -1.6336 -0.7576 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7985 -4.2646 -0.8433 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8899 0.5833 0.4396 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1255 1.6870 0.4141 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6744 -2.8625 -0.0356 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7533 3.6995 -0.6385 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8743 -0.2025 0.0635 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9088 -1.2093 -0.1694 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1992 -0.5786 0.2361 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9011 1.2067 0.1854 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3766 -2.5414 -0.2086 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8045 2.1379 0.0937 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5454 -0.9024 -0.3538 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6031 -1.9000 0.1878 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3654 -1.9284 -0.5800 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4352 -3.5400 -0.4372 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0796 -3.2460 -0.6217 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3099 0.7157 0.6701 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0891 2.4885 1.2386 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4583 2.6876 -1.1407 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3190 3.9381 -0.0852 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0273 3.3886 1.1492 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3966 3.5877 -1.2302 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1836 -0.4753 -0.0920 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4539 4.9008 -0.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6423 -0.6708 0.2005 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4093 -4.8534 0.3030 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0409 -1.2540 1.4032 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5998 -0.2693 -0.7310 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3970 -1.4360 1.6745 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9559 -0.4514 -0.4598 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3545 -1.0347 0.7431 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7427 4.2328 -0.4367 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2171 0.1276 -0.3539 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6270 -2.2239 0.3187 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7585 -4.5795 -0.4753 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8414 0.2271 -0.1502 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5788 1.7747 0.7050 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5478 0.2384 1.6238 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3454 2.0676 2.2080 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0052 2.4234 -2.0428 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5232 3.6518 2.0485 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1359 4.0073 -2.1983 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6694 -0.2879 0.8608 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0440 0.4039 -0.7335 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5222 5.4885 0.7431 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2556 5.6319 -0.9750 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0882 -5.6404 -0.0367 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6516 -5.3012 0.9537 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9878 -4.1079 0.8577 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3043 -1.5739 2.1355 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3017 0.1850 -1.6722 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7073 -1.8910 2.6106 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7016 -0.1392 -1.1852 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4104 -1.1765 0.9541 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 24 1 0 0 0 0 2 17 1 0 0 0 0 2 27 1 0 0 0 0 3 4 1 0 0 0 0 3 9 1 0 0 0 0 3 18 1 0 0 0 0 4 10 2 0 0 0 0 5 11 1 0 0 0 0 5 14 2 0 0 0 0 6 33 3 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 8 13 2 0 0 0 0 9 14 1 0 0 0 0 10 12 1 0 0 0 0 11 16 2 0 0 0 0 12 19 2 0 0 0 0 12 20 1 0 0 0 0 13 15 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 15 17 2 0 0 0 0 16 17 1 0 0 0 0 16 36 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 19 22 1 0 0 0 0 19 40 1 0 0 0 0 20 23 2 0 0 0 0 20 41 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 21 25 1 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 24 26 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 25 33 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 26 28 2 0 0 0 0 26 29 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 28 30 1 0 0 0 0 28 51 1 0 0 0 0 29 31 2 0 0 0 0 29 52 1 0 0 0 0 30 32 2 0 0 0 0 30 53 1 0 0 0 0 31 32 1 0 0 0 0 31 54 1 0 0 0 0 32 55 1 0 0 0 0 M END > 68632256 > 0.8 > 1 60 59 15 7 17 45 46 22 33 18 24 23 55 29 37 58 25 53 20 64 14 21 40 10 47 4 38 49 13 9 5 50 27 35 30 16 57 3 34 39 28 2 36 42 61 41 32 19 62 43 44 56 12 63 26 48 6 54 31 52 11 51 8 > 43 1 -0.36 10 0.23 11 0.31 12 0.05 13 -0.15 14 0.16 15 0.08 16 -0.15 17 0.08 18 0.26 19 -0.15 2 -0.36 20 -0.15 21 -0.14 22 -0.15 23 -0.15 24 0.42 25 0.34 26 -0.14 27 0.28 28 -0.15 29 -0.15 3 0.31 30 -0.15 31 -0.15 32 -0.15 33 0.36 34 0.15 35 0.15 36 0.15 4 -0.71 40 0.15 41 0.15 42 0.15 43 0.15 5 -0.62 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 6 -0.56 9 -0.15 > 6 > 10 1 1 acceptor 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 5 3 4 7 9 10 rings 6 12 19 20 21 22 23 rings 6 26 28 29 30 31 32 rings 6 5 7 8 9 11 14 rings 6 8 11 13 15 16 17 rings > 33 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 04173EC000000001 > 106.9418 > 50.877 > 10006869 2 18053941758613540719 10256941 240 17468166987645976548 10581848 127 17910976650525628681 10670039 82 18267032674333497798 1100329 8 18411704321881031301 11513181 2 17843128266376500614 11578080 2 10912032829376394409 11963148 33 17330272187878414491 12156800 1 15910277955193756032 13140716 1 18338521944960034567 13402501 40 18201716219701150818 14068700 675 18058154189744644247 14117953 113 18340207375778723325 14466204 15 18411698777105035322 14790565 3 18340215201509602101 15001296 14 18335142046438122140 15320467 1 18410858720351562260 15927050 60 17835808873236514996 15961568 22 18339642226659718726 16112460 7 18198922451049921105 16628084 112 17980191204674792351 17627616 140 18048883197445208948 19319366 153 17821730550967648410 19611394 137 18115606944708066667 20642791 178 18336844069036961829 20764821 26 18340200890230172588 21033648 29 17702930522583291642 21796203 349 17976016233657185600 22311459 1 18411419488962380235 24771293 8 18201159829133624201 25019877 29 17275099543965976231 3504750 166 18196065804363067146 463206 1 18192717963038545752 469060 322 18340217275472443649 474144 1 17968959568436223100 56638632 33 18341044237118680769 57676310 188 18046351005715312756 9961470 85 18126836329850178072 > 647.46 11.42 7.1 1.09 6.15 3.36 0.18 -3.19 3.23 2.05 -1.24 0.71 0.21 -1.22 > 1441.43 > 346 > 2 5 10 $$$$