5486199 -OEChem-05052420003D 71 75 0 1 0 0 0 0 0999 V2000 -3.9321 1.8355 -1.0315 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0911 -0.8575 -0.7508 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2420 0.2924 0.6341 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4749 1.1221 0.4035 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5054 -0.0177 -0.0326 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0643 2.7032 0.7078 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7247 1.1123 -0.4069 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2503 -1.2614 1.1053 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6155 -0.2537 -2.0617 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7872 0.7950 -2.3793 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2096 -0.9650 0.3291 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7007 2.5991 0.8311 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6035 3.8343 0.8768 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6755 -5.9018 -0.0944 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2061 0.5400 0.1500 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.2357 2.0209 -0.2302 C 0 0 2 0 0 0 0 0 0 0 0 0 7.4200 0.6665 -0.0440 C 0 0 2 0 0 0 0 0 0 0 0 0 7.4109 -0.8612 0.0250 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.1879 -0.2230 -0.6991 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.8146 2.6005 -0.2044 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3949 1.1747 -1.0592 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9799 -1.3707 0.2467 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8214 0.4585 -0.6554 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0171 0.5716 -0.7919 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7736 4.0371 -0.7180 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8977 -2.8930 0.1766 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8669 0.2533 0.5523 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1164 1.2269 0.4699 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3423 1.4428 0.6057 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1243 1.5307 0.6765 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9348 0.1935 0.4352 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1731 -0.8869 0.3823 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3239 0.0834 0.3674 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5216 2.4777 0.6403 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1325 2.5903 0.7091 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8282 -2.2010 0.2571 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1970 -2.6805 -1.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0806 -2.9661 1.3962 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8177 -3.9241 -1.1180 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7012 -4.2098 1.2781 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0697 -4.6887 0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9657 0.4344 1.2146 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6935 2.1404 -1.2197 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2040 1.0874 0.9458 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8417 -1.2734 -0.8956 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1285 -1.2611 -0.3549 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4321 2.6087 0.8241 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3628 2.2692 -1.0325 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6195 -1.0688 1.2385 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1984 -0.0002 -1.4337 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3686 0.8196 -1.6434 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1523 4.0957 -1.7443 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3589 4.7124 -0.0877 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7407 4.4018 -0.7439 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2487 -3.2588 -0.7947 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4855 -3.3700 0.9658 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8573 -3.2217 0.2778 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7161 0.0251 -0.9811 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2116 3.6037 0.3738 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3478 0.7518 0.2470 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3721 -2.2236 1.0457 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5296 0.6415 -2.4304 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6731 -0.1661 -2.4686 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7716 -0.8992 0.2533 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1444 3.3657 0.7194 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0014 -2.1008 -1.8987 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7990 -2.6061 2.3828 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3646 3.7919 0.9024 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0989 -4.2864 -2.1032 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8951 -4.8008 2.1691 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8604 -6.0737 -1.0337 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 23 1 0 0 0 0 2 22 1 0 0 0 0 2 24 1 0 0 0 0 3 23 1 0 0 0 0 3 27 1 0 0 0 0 4 24 1 0 0 0 0 4 28 1 0 0 0 0 5 15 1 0 0 0 0 5 58 1 0 0 0 0 6 16 1 0 0 0 0 6 59 1 0 0 0 0 7 17 1 0 0 0 0 7 60 1 0 0 0 0 8 18 1 0 0 0 0 8 61 1 0 0 0 0 9 19 1 0 0 0 0 9 62 1 0 0 0 0 10 21 1 0 0 0 0 10 63 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 30 2 0 0 0 0 13 35 1 0 0 0 0 13 68 1 0 0 0 0 14 41 1 0 0 0 0 14 71 1 0 0 0 0 15 16 1 0 0 0 0 15 19 1 0 0 0 0 15 42 1 0 0 0 0 16 20 1 0 0 0 0 16 43 1 0 0 0 0 17 18 1 0 0 0 0 17 21 1 0 0 0 0 17 44 1 0 0 0 0 18 22 1 0 0 0 0 18 45 1 0 0 0 0 19 23 1 0 0 0 0 19 46 1 0 0 0 0 20 25 1 0 0 0 0 20 47 1 0 0 0 0 21 24 1 0 0 0 0 21 48 1 0 0 0 0 22 26 1 0 0 0 0 22 49 1 0 0 0 0 23 50 1 0 0 0 0 24 51 1 0 0 0 0 25 52 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 26 57 1 0 0 0 0 27 30 1 0 0 0 0 27 32 2 0 0 0 0 28 33 1 0 0 0 0 28 34 2 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 29 35 2 0 0 0 0 31 33 2 0 0 0 0 32 36 1 0 0 0 0 33 64 1 0 0 0 0 34 35 1 0 0 0 0 34 65 1 0 0 0 0 36 37 2 0 0 0 0 36 38 1 0 0 0 0 37 39 1 0 0 0 0 37 66 1 0 0 0 0 38 40 2 0 0 0 0 38 67 1 0 0 0 0 39 41 2 0 0 0 0 39 69 1 0 0 0 0 40 41 1 0 0 0 0 40 70 1 0 0 0 0 M END > 5486199 > 1 > 1 81 154 168 131 121 179 159 173 63 174 125 162 160 137 134 164 158 151 176 72 90 172 127 170 141 155 79 126 143 91 87 140 32 142 115 161 59 76 70 97 129 149 51 71 157 139 85 69 27 89 187 181 68 86 104 95 62 99 144 148 119 136 166 177 175 150 84 165 57 82 80 186 103 124 64 152 77 53 73 138 38 78 109 28 114 35 42 36 133 102 128 40 167 43 122 101 112 60 33 182 117 66 83 100 111 185 48 183 24 93 108 123 55 132 19 54 156 41 118 18 130 92 145 20 58 106 50 31 29 105 146 98 75 153 184 44 46 107 39 178 94 52 21 74 180 17 110 171 23 116 65 120 34 9 88 12 61 113 67 22 25 37 10 147 15 11 26 135 8 45 30 56 16 2 14 96 163 49 5 47 169 13 6 7 3 4 > 53 1 -0.56 10 -0.68 11 -0.16 12 -0.57 13 -0.53 14 -0.53 15 0.28 16 0.28 17 0.28 18 0.28 19 0.28 2 -0.56 20 0.28 21 0.28 22 0.28 23 0.56 24 0.56 27 0.09 28 0.08 29 0.09 3 -0.36 30 0.47 31 0.08 32 0.05 33 -0.15 34 -0.15 35 0.08 36 0.03 37 -0.15 38 -0.15 39 -0.15 4 -0.36 40 -0.15 41 0.08 5 -0.68 58 0.4 59 0.4 6 -0.68 60 0.4 61 0.4 62 0.4 63 0.4 64 0.15 65 0.15 66 0.15 67 0.15 68 0.45 69 0.15 7 -0.68 70 0.15 71 0.45 8 -0.68 9 -0.68 > 7.4 > 25 1 1 acceptor 1 10 acceptor 1 10 donor 1 11 acceptor 1 12 acceptor 1 13 donor 1 14 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 7 donor 1 8 acceptor 1 8 donor 1 9 acceptor 1 9 donor 6 1 15 16 19 20 23 rings 6 11 27 29 30 31 32 rings 6 2 17 18 21 22 24 rings 6 28 29 31 33 34 35 rings 6 36 37 38 39 40 41 rings > 41 > 10 > 0 > 0 > 0 > 0 > 1 > 21 > 0053B67700000001 > 138.6562 > 127.038 > 10050765 1 18195526123951046688 10119406 146 18411420600689672751 10190206 1 18338225051547123703 10254770 206 17902499395244884914 10391435 84 18271239517669574064 10622 236 16696102433355410758 11007060 377 18410854382550605921 11578080 2 16770125907497057739 11991303 11 18333168362778154895 12643181 29 18411135866227877506 12758862 11 18272087223438424976 13540713 4 18057315313363847200 13690498 29 18192998337981045078 14400156 350 17828749652742282445 14674994 50 16128081368838549375 15183329 4 18410849941285460820 15230672 131 18335979783814186370 15347591 1 18266178516954744600 15361156 5 18117287066782658626 15890870 6 18338231567139046893 15927050 60 18409443674825879731 16628084 112 18120088377671059346 19301676 85 18339926987666745126 19319366 153 17822850875421937538 19958102 18 18336254678647525901 21133665 82 18269837528031691470 21703447 108 17909257319661155098 22311459 1 18412265021451158632 23559900 14 18270392927274552432 23576562 1 18116719706024880181 249057 3 18411136969702280069 2747138 104 9511450139711002092 335352 9 18413106173542351333 3383291 50 18412823564789356979 3610482 184 17968107468199137830 4058900 60 18191025595742017113 4073 2 18338514265822357632 44062 13 18339361980117189314 513202 73 18193000550338030899 5265222 85 18337952294894756065 563151 40 17967816071848285371 57527295 17 18187642578820465338 58902169 19 17676492770120233244 59755656 520 18334008389698809319 613672 6 17845950592866797972 6523845 18 13551471480135304356 6691757 9 18201167571904468544 6698420 124 18273220781430069177 70251023 43 17834393801977614227 > 761.59 21.56 5.69 1.21 31.74 6.55 0.37 -4.49 4.83 -9.38 -0.52 0.15 0.13 -0.31 > 1661.143 > 406.6 > 2 5 10 $$$$