6533531 -OEChem-05062416333D 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 0 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 > 6533531 > 0.8 > 1 87 73 106 92 134 111 94 55 137 110 101 83 14 29 74 113 130 45 102 91 81 136 115 100 86 65 131 67 109 120 59 112 108 107 72 52 53 118 80 129 103 128 124 114 126 96 44 47 78 119 104 23 98 133 135 82 121 41 58 79 90 61 105 5 123 116 64 9 10 122 132 34 39 51 43 97 54 84 49 89 40 70 99 63 48 21 71 125 85 27 22 66 13 69 33 62 11 75 12 18 93 26 36 95 35 50 68 25 37 38 77 46 127 76 57 8 15 28 32 56 42 20 60 16 7 88 117 19 31 24 30 2 4 17 6 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 > 0 > 2 > 1 > 0 > 0 > 1 > 2 > 0063B19B00000001 > 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 $$$$