70409750 -OEChem-04252417063D 41 42 0 0 0 0 0 0 0999 V2000 4.8355 -1.8070 -0.7125 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9559 -1.5135 0.6709 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9238 -0.4059 2.4038 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7184 -0.5495 1.0017 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2592 1.6139 0.4559 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3250 2.6866 -0.7019 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8189 0.2739 0.0486 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4999 1.7947 -0.4814 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0771 2.0134 -0.3780 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8693 2.2977 0.1315 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2086 -0.9142 0.4505 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4325 2.1027 0.5093 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6664 0.6531 -1.2653 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9663 0.2353 -0.7436 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6978 0.1272 -0.0681 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5314 1.2690 0.7158 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7654 -0.1806 -1.0588 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7457 -2.1409 0.0601 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5035 -0.9914 -1.1338 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8933 -2.1795 -0.7320 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0096 -0.9030 1.2774 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8430 -0.7429 0.1475 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9160 -2.7390 -0.5978 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0359 1.6300 1.5283 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0309 2.3849 0.3272 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0700 2.7029 -1.7697 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5958 3.7215 -0.4553 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2266 2.0711 -1.4538 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7249 2.2557 1.2088 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3137 2.9882 1.1282 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9452 0.4013 -2.0387 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4529 1.1516 -1.0673 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2459 1.5267 1.4932 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8534 -1.0587 -1.6923 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2836 -3.0755 0.3681 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3967 -1.0217 -1.7510 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3120 -3.1345 -1.0354 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1512 -1.4959 1.2317 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8684 -2.2380 -0.7947 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9170 -3.1944 0.3969 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7695 -3.5237 -1.3447 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 2 21 1 0 0 0 0 2 38 1 0 0 0 0 3 21 2 0 0 0 0 4 22 2 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 11 1 0 0 0 0 7 14 2 0 0 0 0 8 12 2 0 0 0 0 8 13 1 0 0 0 0 9 10 2 3 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 11 18 2 0 0 0 0 11 21 1 0 0 0 0 12 16 1 0 0 0 0 12 30 1 0 0 0 0 13 17 2 0 0 0 0 13 31 1 0 0 0 0 14 19 1 0 0 0 0 14 32 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 15 22 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 18 20 1 0 0 0 0 18 35 1 0 0 0 0 19 20 2 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 23 39 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 M END > 70409750 > 0.8 > 1 158 133 132 11 150 155 26 129 57 89 116 46 75 74 79 40 48 138 54 69 108 183 87 29 53 135 21 142 103 10 157 83 97 114 112 177 20 123 151 149 146 70 119 61 72 107 27 41 68 105 152 56 43 161 100 170 175 101 45 111 9 131 76 78 88 122 5 140 120 50 60 91 126 32 95 136 169 47 162 130 168 4 163 55 6 153 144 19 8 67 49 165 90 124 59 44 16 141 37 171 164 85 98 28 58 81 17 99 134 139 115 31 77 166 109 128 80 156 51 147 38 159 96 82 42 154 94 63 127 22 71 104 12 137 35 92 15 66 30 36 181 121 86 102 25 7 3 167 143 24 176 110 93 23 172 117 52 14 62 33 73 174 145 179 113 39 178 13 182 173 2 84 118 34 106 125 148 160 18 180 64 65 > 34 1 -0.43 10 -0.29 11 0.09 12 -0.15 13 -0.15 14 -0.15 15 0.09 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.65 20 -0.15 21 0.63 22 0.63 23 0.28 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.5 4 -0.57 5 0.28 6 0.28 7 -0.14 8 -0.14 9 -0.29 > 7 > 6 1 2 acceptor 1 3 acceptor 1 4 acceptor 3 2 3 21 anion 6 7 11 14 18 19 20 rings 6 8 12 13 15 16 17 rings > 23 > 0 > 0 > 0 > 1 > 0 > 1 > 3 > 04325E1600000001 > 62.2264 > 30.505 > 10693767 8 17839444924758883847 11393246 34 18128259983029048470 11720765 8 11531851091733779952 12363563 72 18337963379983924661 12596602 18 17060616686044850378 13533116 47 18270397316741450673 14251751 18 18059571425266440807 14251764 75 7997428147386408375 14341114 328 14620513484120164085 14848178 5 18412259557988695597 14866123 147 18269280076085081305 15052358 14 18114730565505380749 15163728 17 14780642948076414095 151778 21 12108049107158656529 15352361 1 18410855473023821245 15880784 105 18131351882460534840 17349148 13 17845947319600622943 17492 89 18194123138629636287 17627616 140 17752479863237900843 17857418 61 18408037403536937180 20028762 73 18201995534489361694 20403669 9 18411703183593248845 21049683 118 14760182131800670715 21279426 13 18261382343943946965 21304303 282 16627727830219592785 21315763 87 17988633108612153506 21781051 124 17023193781765757459 21864079 5 9367082016610641597 23559900 14 18409725196661777093 23572383 38 18337948008037307939 3004659 81 17967812760654937148 312425 54 18059857208074075520 316301 35 18412259511350684190 351380 180 18412543227799170015 38570 142 14188438460594852416 392239 28 15338826595019779687 463206 1 18337953505922832283 508706 21 18113905914024586055 5104073 3 17989490718622665505 5207 123 18335416893815974085 57527585 103 17825142313736463859 59755656 520 18122058707394592317 7808743 9 9222938262517396300 8863177 126 18270961229453413630 9709674 26 18189618426652981545 > 449.85 13.59 3.04 1.27 6.49 0.1 0.38 -10.44 -1.92 0.92 -0.42 -0.36 -0.17 0.33 > 955.106 > 250.3 > 2 5 10 $$$$