7122607 -OEChem-05062404433D 54 56 0 1 0 0 0 0 0999 V2000 -4.5821 1.5661 1.5262 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8067 0.5779 -2.3856 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8542 -3.0297 -0.0623 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2391 1.9157 -0.9142 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4190 0.9289 -0.1711 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5253 -0.3660 -0.5616 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7029 1.7820 0.1154 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7283 0.4705 1.8760 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3261 2.0293 -0.4966 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3331 0.6410 1.2655 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6147 2.9843 -0.0897 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3653 -0.8743 1.5292 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7044 0.3050 -1.1884 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7531 -0.7581 -0.8083 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2323 -2.0069 -0.7625 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9509 0.9559 -0.6289 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3815 1.1930 -0.3035 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4437 -3.1475 -0.4174 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3693 0.5392 0.8482 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0270 0.3152 0.5420 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0355 1.6363 0.3019 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0171 2.2849 -0.8568 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3593 2.5091 -0.5505 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8559 -4.4500 -0.3931 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0718 -0.4079 1.7647 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4722 1.8971 0.6152 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2750 -5.2003 0.0087 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2893 -4.2907 0.1977 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1767 0.9077 -0.3447 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6252 0.5050 2.9670 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8727 2.9358 -0.0766 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4056 2.1677 -1.5795 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7074 -0.2295 1.4752 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8424 1.5132 1.7149 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2057 3.8760 0.3982 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5949 2.8005 0.3636 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7569 3.1992 -1.1531 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3846 -0.9270 1.9259 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7823 -1.6992 1.9510 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4337 -1.0335 0.4487 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1916 -1.1024 -0.3546 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2797 -2.1869 -0.9968 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5206 -0.5223 1.0112 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5060 2.9705 -1.5261 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8636 3.3679 -0.9858 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8401 -4.8292 -0.6305 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4158 0.1115 2.6650 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4150 -1.2216 2.0917 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9275 -0.8691 1.2610 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0977 1.0643 0.2779 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8391 2.8002 0.1148 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6119 2.0455 1.6909 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3423 -6.2701 0.1438 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3229 -4.3749 0.5001 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 2 13 2 0 0 0 0 3 18 1 0 0 0 0 3 28 1 0 0 0 0 4 16 2 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 13 1 0 0 0 0 6 14 1 0 0 0 0 6 16 1 0 0 0 0 6 41 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 29 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 3 0 0 0 15 18 1 0 0 0 0 15 42 1 0 0 0 0 16 17 1 0 0 0 0 17 20 2 0 0 0 0 17 22 1 0 0 0 0 18 24 2 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 19 25 1 0 0 0 0 20 43 1 0 0 0 0 21 23 1 0 0 0 0 21 26 1 0 0 0 0 22 23 2 0 0 0 0 22 44 1 0 0 0 0 23 45 1 0 0 0 0 24 27 1 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 27 28 2 0 0 0 0 27 53 1 0 0 0 0 28 54 1 0 0 0 0 M END > 7122607 > 0.8 > 1 7 72 88 83 86 61 46 51 79 68 24 85 60 77 82 91 69 58 48 28 56 84 90 55 75 76 81 47 26 64 73 87 44 65 59 67 71 52 53 78 17 37 42 31 80 45 34 62 70 74 54 49 19 89 23 35 40 66 41 57 8 25 63 9 27 38 21 13 39 16 5 50 18 29 22 10 12 30 11 32 43 36 14 33 15 6 2 4 20 3 > 34 1 -0.56 10 0.3 13 0.62 14 0.12 15 -0.11 16 0.54 17 0.09 18 0.09 19 -0.14 2 -0.57 20 -0.15 21 -0.14 22 -0.15 23 -0.15 24 -0.15 25 0.14 26 0.14 27 -0.15 28 -0.01 3 -0.28 4 -0.57 41 0.37 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.66 53 0.15 54 0.15 6 -0.54 7 0.28 8 0.28 9 0.3 > 7.2 > 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 donor 5 3 18 24 27 28 rings 6 1 5 7 8 9 10 rings 6 17 19 20 21 22 23 rings > 28 > 2 > 0 > 0 > 1 > 0 > 1 > 2 > 006CAEAF00000001 > 76.3687 > 40.601 > 10074138 170 18123464144503388587 10764073 3 17460307755174529717 11036077 51 18339921644468309958 11552529 35 17979911937067898522 12160290 23 17841738475263045519 12422481 6 18114180804779366178 12655364 131 18197199365662994763 12788726 201 18053935435820690726 12839892 36 18336274521892214523 13004483 165 17548982607682766335 13140716 1 18338516344122740358 13631057 29 17616244119995888476 14363568 33 18050289172449303914 14790565 3 18410012156295614940 14856354 85 16588598616383840616 14866123 147 18267022945689603658 14955137 171 18049730607441467390 15064986 96 18335985246738098938 15230672 131 18335996316061135622 15775530 1 17537147052272896405 15842332 3 17680999809710680084 15927050 60 18413669106369145190 16728300 4 18040710385739682587 17913733 40 18341341002637264361 17980427 23 17676780854983358861 1813 80 11602827873692566361 18785283 64 18192429671341782570 20642791 268 17339002936860992699 21033648 29 18342730845043270768 21120745 212 17472154241281483132 23419403 2 17537996970803374735 23559900 14 17825974536721971263 244849 19 17608085369971461365 283562 15 18269263742060834095 3493558 16 17049355242597000337 4403749 210 18336542836646453625 5104073 3 18124300856822451960 5171179 24 17688308984949432789 5385378 56 18268436724506389577 563151 74 18197795319004552601 58807428 26 18411698760024977038 5912855 24 17612040669572777178 59755656 520 18341610438615045740 6679774 75 18041289768687124578 79837 15 18338518654577625827 9981440 41 18410017624379709865 > 542.79 11.56 5.53 1.49 6.58 10.23 -0.22 -13.73 -5.23 -1.07 0.78 -0.81 -0.32 -0.58 > 1161.514 > 300.6 > 2 5 10 $$$$