51375263 -OEChem-03292411023D 40 42 0 1 0 0 0 0 0999 V2000 -2.8924 -1.5936 -2.7798 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.0772 -3.1433 2.2366 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.7448 -0.1608 1.2743 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.5290 0.3490 -0.9197 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5788 2.4025 -0.4032 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.2195 3.5685 1.3763 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7699 0.2440 -1.4859 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3424 1.6561 -1.6921 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6170 -0.6189 -0.5775 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3127 -0.8055 -1.1954 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5956 -1.4744 -1.0834 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3997 -0.5440 0.7984 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6314 3.0252 0.3056 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7920 2.5501 0.2247 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6624 -0.6463 -0.5815 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5645 3.2885 1.3516 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3567 -2.2554 -0.2137 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1607 -1.3249 1.6681 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1392 -2.1805 1.1621 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6948 -0.0564 -1.3110 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8928 -1.0869 0.7217 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9574 0.0928 -0.7373 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1554 -0.9379 1.2954 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1876 -0.3481 0.5659 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6635 -0.2019 -2.4811 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6446 2.2685 -2.2756 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2971 1.6179 -2.2293 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4162 -0.9370 -2.2803 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8351 -1.7129 -0.8063 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6502 0.1159 1.2263 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4173 3.0847 0.0638 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6577 2.1024 -0.2240 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7428 4.1051 2.0957 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1650 3.6645 2.1558 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1203 -2.9234 -0.6065 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9814 -1.2552 2.7380 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5273 0.2934 -2.3263 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0957 -1.5456 1.3009 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7521 0.5553 -1.3172 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3202 -1.2849 2.3122 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 19 1 0 0 0 0 3 24 1 0 0 0 0 4 7 1 0 0 0 0 4 10 1 0 0 0 0 5 8 1 0 0 0 0 5 13 2 0 0 0 0 5 14 1 0 0 0 0 6 13 1 0 0 0 0 6 16 1 0 0 0 0 6 33 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 10 15 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 17 1 0 0 0 0 12 18 2 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 14 16 2 0 0 0 0 14 32 1 0 0 0 0 15 20 2 0 0 0 0 15 21 1 0 0 0 0 16 34 1 0 0 0 0 17 19 2 0 0 0 0 17 35 1 0 0 0 0 18 19 1 0 0 0 0 18 36 1 0 0 0 0 20 22 1 0 0 0 0 20 37 1 0 0 0 0 21 23 2 0 0 0 0 21 38 1 0 0 0 0 22 24 2 0 0 0 0 22 39 1 0 0 0 0 23 24 1 0 0 0 0 23 40 1 0 0 0 0 M CHG 1 5 1 M END > 51375263 > 0.8 > 1 130 44 132 19 75 85 5 83 25 113 107 114 100 118 119 97 93 129 72 67 98 99 112 46 135 128 43 40 126 12 28 125 2 94 18 30 29 54 14 15 115 53 104 80 64 27 92 9 39 62 71 121 24 57 48 110 91 13 68 35 123 33 41 63 50 65 79 10 87 131 86 55 74 7 32 23 78 106 37 16 137 73 34 21 49 84 105 26 124 38 90 56 47 4 69 134 101 3 77 70 11 111 61 139 22 76 96 109 133 88 103 36 81 122 17 60 45 102 6 116 127 66 52 20 89 136 95 31 117 42 120 138 108 58 8 51 82 59 > 35 1 -0.18 10 0.42 11 0.18 12 -0.15 13 0.65 14 0.2 15 -0.14 16 0.2 17 -0.15 18 -0.15 19 0.18 2 -0.18 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.18 3 -0.18 30 0.15 31 0.15 32 0.15 33 0.45 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.56 40 0.15 5 -0.76 6 -0.7 7 0.42 8 0.51 9 -0.14 > 6 > 6 1 4 acceptor 1 6 donor 3 5 6 13 cation 5 5 6 13 14 16 rings 6 15 20 21 22 23 24 rings 6 9 11 12 17 18 19 rings > 24 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 030FEC9F00000001 > 53.2687 > 30.447 > 10074138 170 18338814320700893393 10291535 26 17988067899268746088 11315181 36 17968086530913882430 11552529 35 18407758119204966578 11578080 2 17415027701605337533 12035758 1 18200050473150720953 12160290 23 18267874891112291749 12553582 1 18270130148121656822 12788726 201 18263945343728322427 133893 2 17551787445113240303 13583140 156 17489013865526015798 14178342 30 18262807259368584726 14468879 13 17630601228481214444 15295992 7 17412763708479745372 15338160 23 18342745108961697008 17844677 252 18272646845329475326 1813 80 18058460974404460967 20681651 13 17603858984306665104 21033648 29 17058960825855007995 21049683 118 17765976325840594025 21304303 282 17972575728957013573 21344244 78 17770812253242510259 22956985 138 17324638276852956970 23419403 2 17972589155172142413 23557571 272 18342171150990543874 23559900 14 17241310491388396590 312423 11 18114475521746658702 3380486 145 17775571939909411683 376196 1 17409368373624214709 469060 322 17917419977705603574 484985 159 17894629232050040531 5104073 3 18263914476747906570 6004065 56 18197495336887656175 7226269 152 18336539435638555565 7288768 16 17982173322642576928 81228 2 18337398132359767005 9981440 41 17700677489876166790 > 483.69 10.57 3.78 2.21 20.98 3.52 -0.49 -5.58 3.79 -6.48 2.22 -1.78 -0.83 -0.01 > 1012.639 > 277.1 > 2 5 10 $$$$