54656360 -OEChem-04192417493D 62 65 0 1 0 0 0 0 0999 V2000 -4.7107 -0.0684 -2.2492 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.8646 2.0502 0.2378 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6289 0.2945 -1.8252 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5818 2.6223 -2.0084 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3759 -0.4859 2.9952 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8650 -3.6830 1.1362 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5775 2.9948 -0.8615 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4015 0.3395 1.0801 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2198 -1.3744 0.8154 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5716 2.5458 0.1368 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6722 1.9272 -0.5532 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1366 3.6572 1.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8425 3.1262 2.1498 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6371 1.9203 1.6410 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4840 0.4547 -0.9413 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9863 1.8091 2.3368 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6705 2.2210 -1.2840 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4213 4.3265 -1.4430 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7578 0.8132 -0.8522 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5907 0.4268 2.2023 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7439 -0.1054 -1.1378 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9227 0.3894 -0.2055 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8945 -1.4488 -0.7856 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0610 -0.9488 0.1650 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0501 -1.8660 -0.1257 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1043 -0.8663 0.7062 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2647 -1.7604 -0.1597 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0371 -1.4728 -1.5054 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7066 -2.9031 0.4134 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5430 -2.6669 1.2491 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2512 -2.3278 -2.2781 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9208 -3.7582 -0.3594 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8971 -2.7119 1.9120 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6930 -3.4706 -1.7051 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0457 1.7795 0.7621 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8742 2.4824 -1.4773 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3592 4.4643 0.5489 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0043 4.1074 1.5993 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3069 2.8417 3.0637 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5145 3.9461 2.4330 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0655 1.0016 1.8259 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4270 -0.1918 -0.0551 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3745 0.1189 -1.4839 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6896 2.5579 1.9522 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8773 1.9932 3.4130 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3900 4.4606 -1.7800 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0853 4.4703 -2.2997 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6692 5.0755 -0.6859 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7177 1.1000 0.0097 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1182 -2.1713 -1.0229 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4921 1.1436 0.4659 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0926 -2.9173 0.1225 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0308 -0.5796 0.1969 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4105 -1.3891 1.6206 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9114 -0.6483 0.9906 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8718 -3.1418 1.4607 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0632 -2.1172 -3.3278 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4853 -4.6474 0.0869 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9166 -2.0265 2.7640 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6695 -2.4242 1.1932 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1020 -3.7253 2.2681 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0801 -4.1358 -2.3063 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 11 1 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 3 21 1 0 0 0 0 4 17 2 0 0 0 0 5 20 2 0 0 0 0 6 30 2 0 0 0 0 7 10 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 8 20 1 0 0 0 0 8 26 1 0 0 0 0 8 51 1 0 0 0 0 9 24 1 0 0 0 0 9 30 1 0 0 0 0 9 55 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 35 1 0 0 0 0 11 15 1 0 0 0 0 11 36 1 0 0 0 0 12 13 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 14 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 16 1 0 0 0 0 14 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 20 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 19 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 21 23 1 0 0 0 0 22 24 2 0 0 0 0 22 49 1 0 0 0 0 23 25 2 0 0 0 0 23 50 1 0 0 0 0 24 25 1 0 0 0 0 25 52 1 0 0 0 0 26 27 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 28 31 2 0 0 0 0 29 32 1 0 0 0 0 29 56 1 0 0 0 0 30 33 1 0 0 0 0 31 34 1 0 0 0 0 31 57 1 0 0 0 0 32 34 2 0 0 0 0 32 58 1 0 0 0 0 33 59 1 0 0 0 0 33 60 1 0 0 0 0 33 61 1 0 0 0 0 34 62 1 0 0 0 0 M END > 54656360 > 1.2 > 1 84 131 3 155 88 87 41 117 8 103 178 90 164 128 36 184 54 124 58 186 95 7 40 97 130 83 49 28 163 115 169 33 112 51 168 165 174 92 113 118 125 99 57 13 182 162 61 143 121 27 145 71 185 5 52 147 93 183 48 53 86 19 177 50 80 76 4 91 74 75 89 167 45 26 11 6 129 158 43 14 47 69 139 187 150 104 127 66 32 30 63 141 42 126 106 180 122 73 9 35 67 172 160 15 166 108 175 82 111 179 16 101 135 109 161 181 98 176 120 56 60 136 94 46 29 17 12 144 31 154 170 37 116 114 24 107 119 173 79 133 62 38 22 153 157 149 105 68 10 188 140 77 148 132 72 85 156 59 159 21 18 134 44 34 123 138 151 152 78 146 23 20 110 55 65 142 25 70 2 171 100 96 39 102 81 64 137 > 41 1 -0.18 10 0.3 11 0.28 14 0.28 15 0.28 16 0.06 17 0.54 18 0.3 19 0.09 2 -0.56 20 0.57 21 0.08 22 -0.15 23 -0.15 24 0.12 25 -0.15 26 0.44 27 -0.14 28 0.18 29 -0.15 3 -0.36 30 0.57 31 -0.15 32 -0.15 33 0.06 34 -0.15 4 -0.57 49 0.15 5 -0.57 50 0.15 51 0.37 52 0.15 55 0.37 56 0.15 57 0.15 58 0.15 6 -0.57 62 0.15 7 -0.66 8 -0.73 9 -0.55 > 8.4 > 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 donor 1 9 donor 6 19 21 22 23 24 25 rings 6 2 10 11 12 13 14 rings 6 27 28 29 31 32 34 rings > 34 > 3 > 0 > 0 > 0 > 0 > 1 > 6 > 0341FD6800000001 > 110.2596 > 50.749 > 10319688 77 18261104137137005780 10815517 723 18268713810221936166 11211813 140 18263628598528143978 11456790 92 18410292507045954787 12218070 45 18343013360040064890 12788726 201 17702688634615072785 14026016 164 18410291368099504122 14114207 22 14254248650695811987 14117953 113 18124608483279625021 14251757 17 16805320041487409539 14705955 166 14330640304568647003 14844126 61 18194111928453264049 14950920 106 17987506027768393450 15297060 5 16340652082409013613 15351339 4 17624980821276787185 19315092 285 17482810652560363511 19319366 153 17474388453140898438 21033648 29 15626235627791565271 21133410 171 16911397719496208855 21133410 221 16756347436852046402 21458453 9 17345169243120067434 3459 110 16988547022684603882 392239 28 17988917860506285200 4394409 98 18268982112707419575 463206 1 18199481011652241233 5080951 261 17899118435173751312 56638632 33 18411977005117865705 86090 222 15751188883780350591 > 657.28 12.12 5.56 2.56 9.13 0.81 0.69 -13.59 4.01 2.21 0.13 -1.6 0.62 -5.31 > 1395.067 > 363.2 > 2 5 10 $$$$