56674444 -OEChem-04242401403D 56 59 0 1 0 0 0 0 0999 V2000 -0.1908 -1.1162 -0.6354 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9105 -0.6315 1.8089 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2249 -3.8659 0.8311 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4484 0.2667 1.1197 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6082 -1.5640 0.6626 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6326 -0.0909 -0.3576 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8923 -2.2876 -0.8403 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4555 -2.3217 0.5043 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5872 0.8822 0.4768 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8137 2.2965 1.0239 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4304 -1.1913 1.4369 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8601 3.3189 0.4560 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3496 -0.6869 0.5046 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4634 -0.5516 0.1441 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7891 -0.0253 0.7476 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5868 -0.9436 -0.5962 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8817 -2.9089 0.4392 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1171 -3.2080 -0.3703 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2210 0.8167 0.3475 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1943 4.0153 -0.7053 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3557 3.5674 1.0929 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4475 0.0320 -1.1195 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0853 1.7786 -0.1785 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1991 1.3868 -0.9121 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3126 4.9605 -1.2300 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2374 4.5125 0.5683 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4373 -4.6541 -0.6275 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8359 -0.8238 -0.4846 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9032 5.2091 -0.5931 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5754 -0.7895 -1.6616 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 -1.5984 0.5598 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7544 -1.5204 -1.7569 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1474 -2.2637 -0.6556 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3912 0.9117 -0.6023 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7529 2.3062 2.1209 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8391 2.6192 0.7967 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7028 -0.4648 2.2093 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0243 -2.0674 1.9554 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2812 0.4873 2.0974 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3713 1.1763 0.9173 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1374 3.8285 -1.2120 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6276 3.0329 1.9991 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3804 0.4566 -1.1774 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3218 -0.2637 -1.6951 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8901 2.8337 -0.0125 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8730 2.1333 -1.3216 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5724 5.5022 -2.1347 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1837 4.7065 1.0646 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3513 -4.7435 -1.2216 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6137 -5.1203 -1.1752 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5830 -5.1725 0.3240 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5899 5.9446 -1.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2436 -0.1976 -2.5104 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8264 -1.6972 1.5186 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3470 -1.5087 -2.6644 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0593 -2.8512 -0.6790 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 15 2 0 0 0 0 3 17 2 0 0 0 0 4 9 1 0 0 0 0 4 13 1 0 0 0 0 4 39 1 0 0 0 0 5 11 1 0 0 0 0 5 14 1 0 0 0 0 5 17 1 0 0 0 0 6 15 1 0 0 0 0 6 28 1 0 0 0 0 6 43 1 0 0 0 0 7 16 1 0 0 0 0 7 18 2 0 0 0 0 8 31 1 0 0 0 0 8 33 2 0 0 0 0 9 10 1 0 0 0 0 9 15 1 0 0 0 0 9 34 1 0 0 0 0 10 12 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 13 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 20 2 0 0 0 0 12 21 1 0 0 0 0 14 16 1 0 0 0 0 14 19 2 0 0 0 0 16 22 2 0 0 0 0 17 18 1 0 0 0 0 18 27 1 0 0 0 0 19 23 1 0 0 0 0 19 40 1 0 0 0 0 20 25 1 0 0 0 0 20 41 1 0 0 0 0 21 26 2 0 0 0 0 21 42 1 0 0 0 0 22 24 1 0 0 0 0 22 44 1 0 0 0 0 23 24 2 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 25 29 2 0 0 0 0 25 47 1 0 0 0 0 26 29 1 0 0 0 0 26 48 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 28 30 1 0 0 0 0 28 31 2 0 0 0 0 29 52 1 0 0 0 0 30 32 2 0 0 0 0 30 53 1 0 0 0 0 31 54 1 0 0 0 0 32 33 1 0 0 0 0 32 55 1 0 0 0 0 33 56 1 0 0 0 0 M END > 56674444 > 1.4 > 1 63 68 86 95 159 135 100 50 149 127 45 118 79 85 108 36 31 116 150 80 132 7 77 114 3 61 103 78 88 82 46 113 76 21 56 124 144 168 122 157 24 6 58 53 47 136 117 147 19 49 8 44 105 111 66 75 143 148 65 22 115 153 131 154 83 11 155 40 71 69 12 42 167 89 51 25 133 138 9 130 18 119 104 10 101 134 23 112 166 81 20 13 141 73 34 2 72 163 139 4 151 87 126 99 142 55 102 92 93 152 160 140 26 110 125 57 74 16 120 70 146 98 161 96 109 15 43 128 123 84 59 35 165 121 33 17 60 39 29 64 67 94 129 41 38 27 107 48 162 37 28 52 91 158 97 137 5 32 164 106 156 14 30 62 90 145 54 > 48 1 -0.57 10 0.14 11 0.36 12 -0.14 13 0.57 14 0.12 15 0.57 16 0.18 17 0.63 18 0.39 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.06 28 0.12 29 -0.15 3 -0.57 30 -0.15 31 0.16 32 -0.15 33 0.16 39 0.37 4 -0.73 40 0.15 41 0.15 42 0.15 43 0.37 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.48 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 6 -0.55 7 -0.63 8 -0.62 9 0.36 > 9 > 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 6 donor 1 7 acceptor 1 8 acceptor 6 12 20 21 25 26 29 rings 6 14 16 19 22 23 24 rings 6 5 7 14 16 17 18 rings 6 8 28 30 31 32 33 rings > 33 > 0 > 1 > 0 > 0 > 0 > 1 > 12 > 0360C88C00000001 > 98.131 > 55.853 > 10815517 723 18271252595170432849 11513181 2 17906446976593875831 12633046 712 18262516025709395575 12788726 201 18116711816417195136 13761468 95 17752482053791885093 14117953 113 18339912720349377477 14251757 5 18335141938530897296 15183329 4 18334295327763462358 15276724 80 18339928117696272572 15328829 1 17314785201601550216 15392192 29 18271820003283524053 15876981 60 18334024882040826364 16628084 112 17974851670613421651 17492 89 18196367254894470063 19311894 1 18410292510691848459 19958102 18 18051134688274047502 20775438 99 17550069978176254663 21133410 32 16083366473564033506 23559900 14 18269544113225122595 24893992 56 18408881808063663477 249057 3 18413103957977185959 255183 313 17981910552290723432 255183 451 18270122460103712527 3103668 31 18262794043691483445 4046055 25 18408044005318539636 4280585 95 18410570669811634896 437815 12 18130786737821003560 44062 13 18341330071698329215 49967989 163 18266763332523587918 6608658 132 18262235499909517353 6700243 42 17842034097993833798 70251023 43 18049446138872006267 > 636.61 14.7 7.06 1.36 19.91 7.03 -0.07 -17.59 -6.42 -5.02 -1 0.93 0.04 0.47 > 1377.825 > 343.5 > 2 5 10 $$$$