56809712 -OEChem-05042416053D 41 43 0 1 0 0 0 0 0999 V2000 -0.0720 -0.7351 1.0987 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0978 -3.2954 -0.5516 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6191 2.5765 -1.5584 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1560 -0.9479 -0.5496 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1533 0.4462 -0.5855 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7218 -1.2813 0.5987 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9940 3.2141 0.6166 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2534 0.9489 0.2059 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8352 -0.7764 -1.1401 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9348 0.1966 -0.2147 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4209 -0.0099 0.2323 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1489 -0.3588 -0.0682 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2026 -0.0027 0.3529 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6464 -2.2259 -0.3175 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4795 1.5068 -0.4320 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6464 2.3048 -0.3601 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2470 -0.0726 1.3545 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6725 -0.8324 -0.8657 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9915 1.1054 0.6926 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0065 -2.3079 0.2905 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2752 2.6016 -0.0895 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5309 2.4017 0.4727 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3246 -0.9580 1.3786 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7500 -1.7177 -0.8417 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5761 -1.7805 0.2806 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8753 1.0773 1.2285 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4791 -1.7290 -1.5491 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8849 -0.0712 -1.9760 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1384 0.6730 -1.5763 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5105 1.7210 -0.8704 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0621 0.5629 2.2163 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0572 -0.7969 -1.7603 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9754 0.9607 1.1330 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3835 -3.3275 0.4699 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9124 3.6106 -0.2632 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1507 3.2524 0.7396 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9680 -1.0067 2.2522 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9483 -2.3558 -1.6978 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4157 -2.4693 0.2990 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0073 2.9778 1.6036 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2640 4.1613 0.3729 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 14 2 0 0 0 0 3 16 2 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 14 1 0 0 0 0 5 8 1 0 0 0 0 5 12 1 0 0 0 0 5 29 1 0 0 0 0 6 13 1 0 0 0 0 6 20 2 0 0 0 0 7 16 1 0 0 0 0 7 40 1 0 0 0 0 7 41 1 0 0 0 0 8 11 1 0 0 0 0 8 16 1 0 0 0 0 8 26 1 0 0 0 0 9 12 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 13 1 0 0 0 0 10 15 2 0 0 0 0 11 17 2 0 0 0 0 11 18 1 0 0 0 0 13 19 2 0 0 0 0 14 20 1 0 0 0 0 15 21 1 0 0 0 0 15 30 1 0 0 0 0 17 23 1 0 0 0 0 17 31 1 0 0 0 0 18 24 2 0 0 0 0 18 32 1 0 0 0 0 19 22 1 0 0 0 0 19 33 1 0 0 0 0 20 34 1 0 0 0 0 21 22 2 0 0 0 0 21 35 1 0 0 0 0 22 36 1 0 0 0 0 23 25 2 0 0 0 0 23 37 1 0 0 0 0 24 25 1 0 0 0 0 24 38 1 0 0 0 0 25 39 1 0 0 0 0 M END > 56809712 > 0.8 > 1 33 199 31 91 84 188 131 39 138 43 10 16 51 172 200 41 195 175 169 69 45 129 103 86 168 66 106 47 158 124 114 15 64 37 183 12 109 102 155 53 57 22 108 167 176 123 89 78 185 112 181 144 101 62 73 177 94 46 133 193 163 44 21 152 194 11 135 70 117 119 148 107 80 128 58 61 97 156 116 60 171 65 125 77 88 140 17 197 136 55 186 93 90 5 130 187 14 174 54 74 81 20 164 18 113 143 173 121 146 110 98 13 32 95 35 191 36 132 30 192 3 56 118 92 196 68 154 23 145 161 165 6 40 28 26 150 76 59 179 180 147 115 42 48 184 96 151 29 99 162 100 72 49 38 4 190 126 2 134 149 105 139 71 8 198 87 83 34 160 9 52 82 137 182 153 141 178 170 25 122 120 166 50 19 67 79 111 24 85 7 189 75 127 27 159 157 104 142 63 > 38 1 -0.57 10 0.12 11 -0.14 12 0.57 13 0.18 14 0.63 15 -0.15 16 0.57 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 0.39 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 29 0.37 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.06 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.48 40 0.37 41 0.37 5 -0.73 6 -0.63 7 -0.8 8 0.5 9 0.36 > 6 > 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 5 donor 1 6 acceptor 1 7 donor 6 10 13 15 19 21 22 rings 6 11 17 18 23 24 25 rings 6 4 6 10 13 14 20 rings > 25 > 0 > 1 > 0 > 0 > 0 > 1 > 6 > 0362D8F000000001 > 70.043 > 45.702 > 10090160 65 18337104695519445471 10366900 7 18188786036131171888 11405975 8 18266741268616659129 12107183 9 17908990898133412331 12403259 118 18270388404731563528 12403259 226 18262234422199994484 12403260 363 18408036308309720778 12403814 3 18272087219216614997 12925494 130 18270678645858864897 13140716 1 17906456884719839373 13533116 47 18261111885115505138 13544653 18 18334581274074876213 13583140 156 18265326214263191103 14289901 80 18341892965742634187 14341114 176 18410578383414272584 14341114 328 17918000502876020891 146900 427 18059859527219154770 14787075 74 18340486776248851827 14840074 17 18270686497110777173 14848160 23 17603580872221100163 14849402 71 18341332310119972368 15927050 60 14089369678991962903 16126227 98 17982169234693788056 17349148 13 15791735200188026099 17492 89 18340486660185157414 17844677 252 18341054021043091738 19377110 9 18202284740369761739 20681677 76 18337103467158863940 21065198 57 18195810665396782245 21197605 99 18193843871097635722 21709351 56 18341887434188903502 21792934 111 18261401023294995385 21859007 373 17535184446094130461 23559900 14 18196367022517524855 2838139 119 14907314504542014946 312423 11 18261122850108755597 3459 110 18411422769811505521 350125 39 18411702101688725540 4325135 7 18201721794684771195 5104073 3 18338230458309114560 5283173 99 18114166507587871949 6913067 236 18336253656598016965 9709674 26 18336834108274722322 > 476.96 12.94 3.33 1.11 4.56 0.8 -0.02 -1.93 -3.13 -1.43 0.39 0.95 0.04 0.4 > 1033.374 > 257 > 2 5 10 $$$$