49791100 -OEChem-04242410013D 53 56 0 1 0 0 0 0 0999 V2000 -4.6121 0.7546 -1.2659 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.6338 1.4892 0.1482 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8068 3.1896 0.7644 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5999 -1.4611 1.5828 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6269 2.9373 -1.2266 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0079 -0.1753 1.8015 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6082 -3.0602 -0.1496 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6298 1.6598 -0.8819 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9370 0.3118 -1.1606 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3936 -0.4521 0.0182 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3596 0.2487 0.7044 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2986 2.2348 -2.1249 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6630 2.6817 -0.3446 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0359 -1.7061 0.4676 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0396 -2.5013 -0.2139 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6698 -2.1977 1.6074 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6356 -1.4053 2.2289 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4454 3.8626 -0.9397 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3037 -2.3967 0.1473 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4219 -3.3736 -1.2331 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6017 3.1889 -0.2589 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2645 -3.1644 -0.5106 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4609 -4.1412 -1.8910 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8823 -4.0366 -1.5297 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4685 2.3796 -0.9933 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8087 3.3722 1.1083 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5423 1.7535 -0.3605 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8826 2.7461 1.7411 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7494 1.9367 1.0066 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1780 -2.2474 0.8394 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6732 -2.4279 0.9186 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3142 -0.1584 -2.0755 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8459 0.3691 -1.2074 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6137 2.3201 -2.9745 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7153 3.2290 -1.9233 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1415 1.6047 -2.4319 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5852 2.4456 -2.1139 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4325 -3.1763 2.0139 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1502 -1.7589 3.1168 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0559 4.6842 -0.3274 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7721 4.2984 -1.8907 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5410 -1.7033 0.9431 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4646 -3.4669 -1.5275 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7585 -4.8202 -2.6847 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6204 -4.6409 -2.0512 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3043 2.2379 -2.0591 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1401 3.9983 1.6931 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2452 -3.6558 -0.6746 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0432 2.8877 2.8058 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5810 1.4536 1.5132 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1120 -1.6135 1.5019 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1141 -2.4166 -0.0822 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8977 -3.3810 1.4050 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 8 1 0 0 0 0 2 11 1 0 0 0 0 3 13 2 0 0 0 0 4 30 2 0 0 0 0 5 13 1 0 0 0 0 5 18 1 0 0 0 0 5 37 1 0 0 0 0 6 11 2 0 0 0 0 6 17 1 0 0 0 0 7 22 1 0 0 0 0 7 30 1 0 0 0 0 7 48 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 11 1 0 0 0 0 10 14 2 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 15 19 2 0 0 0 0 15 20 1 0 0 0 0 16 17 2 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 18 21 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 22 1 0 0 0 0 19 42 1 0 0 0 0 20 23 2 0 0 0 0 20 43 1 0 0 0 0 21 25 2 0 0 0 0 21 26 1 0 0 0 0 22 24 2 0 0 0 0 23 24 1 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 25 27 1 0 0 0 0 25 46 1 0 0 0 0 26 28 2 0 0 0 0 26 47 1 0 0 0 0 27 29 2 0 0 0 0 28 29 1 0 0 0 0 28 49 1 0 0 0 0 29 50 1 0 0 0 0 30 31 1 0 0 0 0 31 51 1 0 0 0 0 31 52 1 0 0 0 0 31 53 1 0 0 0 0 M END > 49791100 > 1.2 > 1 163 71 194 68 24 164 110 131 9 124 97 180 107 174 155 43 112 76 8 126 187 113 139 61 63 67 151 92 141 37 88 75 69 153 138 145 73 26 140 177 147 133 148 85 191 31 4 162 169 121 161 49 62 160 134 175 156 25 116 144 70 15 83 171 122 146 150 38 114 29 179 115 99 95 60 184 127 117 120 129 96 36 152 64 186 158 12 168 34 109 44 188 136 82 157 103 93 66 65 118 40 80 125 6 42 108 193 165 130 104 28 58 166 19 154 78 77 54 195 10 33 119 48 59 52 21 105 3 182 102 190 56 178 173 90 192 183 159 55 143 189 45 22 14 50 2 172 81 149 91 135 57 101 51 46 79 142 185 47 170 89 181 32 86 87 41 16 53 176 72 35 84 128 132 23 94 30 74 17 106 111 18 39 123 137 27 167 13 20 100 5 11 98 7 > 40 1 -0.18 10 -0.14 11 0.39 13 0.57 16 -0.15 17 0.16 18 0.44 19 -0.15 2 -0.36 20 -0.15 21 -0.14 22 0.12 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.18 28 -0.15 29 -0.15 3 -0.57 30 0.57 31 0.06 37 0.37 38 0.15 39 0.15 4 -0.57 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.37 49 0.15 5 -0.73 50 0.15 6 -0.62 7 -0.55 8 0.34 9 0.14 > 7.6 > 8 1 3 acceptor 1 4 acceptor 1 5 donor 1 7 donor 5 2 8 9 10 11 rings 6 15 19 20 22 23 24 rings 6 21 25 26 27 28 29 rings 6 6 10 11 14 16 17 rings > 31 > 0 > 1 > 0 > 0 > 0 > 1 > 4 > 02F7C07C00000001 > 91.5105 > 40.711 > 10006869 2 18337107990213282375 10794284 68 18261949649564347698 114674 6 17185867299134144780 11513181 2 18130509634630962438 12788726 201 17760662755732428588 13122387 1 18049163263635424405 1361 2 18049729512725525329 14114207 22 12620891781803471369 14117953 113 18119803608865889789 14725015 67 15170506049348009915 15297060 5 18058754440639659872 19319366 153 17464544482888147518 19734167 9 18127394684077193216 1979834 28 18124320402485353777 20764821 26 18267324070135801975 21344244 78 17904449116701201754 22113638 7 18337377331722616413 238918 7 17475209329055730338 24941158 1 16343145719057342886 25265897 201 16328279531523211847 3052486 1 18190739937282913940 437795 70 17764627534400304380 4403749 210 17760048889342393296 463206 1 18336259055604679281 6287921 2 17911239417019324709 66674814 147 17827321468462651373 86090 222 17256251436786139745 > 607.28 7.71 6.77 1.93 4.31 2.77 0.19 -1.24 2.57 1.37 -2.27 -0.9 0.11 0.14 > 1321.965 > 332.4 > 2 5 10 $$$$