69761628 -OEChem-04242400323D 55 58 0 1 0 0 0 0 0999 V2000 -0.1174 -1.2625 2.1149 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8069 -0.2102 -1.0817 N 0 0 3 0 0 0 0 0 0 0 0 0 0.8157 -1.2350 -0.0378 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6684 0.3520 1.7033 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0740 1.5145 0.0615 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0507 2.3943 1.3188 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5808 2.3075 -1.1508 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4125 3.0312 1.5865 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9416 2.9447 -0.8790 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9168 3.8111 0.3763 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6892 0.9323 -0.2152 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1748 -1.4729 -0.5890 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5413 -0.0394 -2.5135 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3998 -2.1198 0.3736 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3331 -2.0796 -1.0747 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7831 -3.3732 0.8504 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7164 -3.3332 -0.5980 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1849 -1.5123 0.9021 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9415 -3.9800 0.3648 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0795 -0.6315 0.1749 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9644 -0.4257 -0.8736 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2100 0.1719 -0.6379 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4766 -0.2282 1.4335 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5252 0.5505 0.6838 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1283 0.3941 -1.6780 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7624 1.1443 0.9173 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3586 0.9897 -1.4160 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6757 1.3655 -0.1166 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7853 0.6998 0.2556 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2975 3.1847 1.2065 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7578 1.7968 2.1905 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6785 1.6572 -2.0259 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8618 3.0938 -1.4139 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1369 2.2488 1.8445 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3426 3.6993 2.4523 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2426 3.5522 -1.7399 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6967 2.1572 -0.7642 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9224 4.1966 0.5785 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2692 4.6802 0.2068 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2223 0.6794 0.7389 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0340 1.6964 -0.6529 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1180 0.9462 -2.7330 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4617 -0.1450 -3.0966 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8224 -0.7900 -2.8596 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9549 -1.5869 -1.8177 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1879 -3.8897 1.5993 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6194 -3.8047 -0.9745 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2401 -4.9560 0.7361 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6280 -1.4966 -1.0034 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6879 -0.7300 -1.8815 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8762 -0.3353 2.3254 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8900 0.1040 -2.6990 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0349 1.4477 1.9265 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0657 1.1597 -2.2221 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6334 1.8311 0.0970 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 2 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 2 13 1 0 0 0 0 3 18 1 0 0 0 0 3 20 1 0 0 0 0 3 49 1 0 0 0 0 4 23 2 0 0 0 0 4 24 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 5 29 1 0 0 0 0 6 8 1 0 0 0 0 6 30 1 0 0 0 0 6 31 1 0 0 0 0 7 9 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 8 10 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 10 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 14 1 0 0 0 0 12 15 2 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 16 2 0 0 0 0 14 18 1 0 0 0 0 15 17 1 0 0 0 0 15 45 1 0 0 0 0 16 19 1 0 0 0 0 16 46 1 0 0 0 0 17 19 2 0 0 0 0 17 47 1 0 0 0 0 19 48 1 0 0 0 0 20 21 2 0 0 0 0 20 23 1 0 0 0 0 21 22 1 0 0 0 0 21 50 1 0 0 0 0 22 24 1 0 0 0 0 22 25 2 0 0 0 0 23 51 1 0 0 0 0 24 26 2 0 0 0 0 25 27 1 0 0 0 0 25 52 1 0 0 0 0 26 28 1 0 0 0 0 26 53 1 0 0 0 0 27 28 2 0 0 0 0 27 54 1 0 0 0 0 28 55 1 0 0 0 0 M END > 69761628 > 0.8 > 1 35 52 97 127 140 9 32 22 144 45 133 118 145 106 131 134 158 156 47 6 85 116 78 100 166 34 104 76 23 164 64 123 146 128 39 40 57 114 101 119 83 110 75 135 136 92 152 107 139 20 102 125 151 130 30 141 160 18 148 44 105 49 126 147 56 150 132 108 67 153 91 74 38 59 73 36 10 159 66 93 8 94 120 161 112 37 162 143 33 113 65 53 99 62 96 95 29 117 129 121 43 138 63 3 51 157 90 21 154 24 89 55 115 42 12 71 81 124 149 82 41 50 16 61 68 15 60 17 70 72 155 2 98 86 165 19 13 103 79 137 84 80 46 11 58 27 54 163 7 77 5 142 87 48 122 26 111 109 14 4 88 69 31 25 28 > 32 1 -0.57 11 0.37 12 0.1 13 0.37 14 0.09 15 -0.15 16 -0.15 17 -0.15 18 0.54 19 -0.15 2 -0.84 20 0.12 21 -0.15 23 0.16 24 0.31 25 -0.15 26 -0.15 27 -0.15 28 -0.15 3 -0.55 4 -0.62 45 0.15 46 0.15 47 0.15 48 0.15 49 0.37 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 > 7.2 > 8 1 1 acceptor 1 2 cation 1 3 donor 1 4 acceptor 6 12 14 15 16 17 19 rings 6 22 24 25 26 27 28 rings 6 4 20 21 22 23 24 rings 6 5 6 7 8 9 10 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 04287A5C00000001 > 98.534 > 40.628 > 105312 117 18341619182936383960 10937287 8 18193835947177509505 11049842 53 18124574423984019338 11135926 11 15338851884947956956 11578080 2 18127435408931103054 12107183 9 18044922490674947282 12236239 1 16879051122752372242 12390115 104 18412267199162834961 12616971 3 17385438809453816236 12788726 201 18337099177025079563 13540713 5 18188752977594562346 14068700 675 17972592461907129063 14142880 1 18040713667289790487 14251764 38 18191868053588216052 14251764 75 18124319303100579849 14468879 13 17775563109314181511 14713325 29 18342745143131349063 14790565 3 18123469384754197697 15289351 153 17826237578660430124 15338160 23 18260839227822463841 16114785 44 18335997423519262723 16126227 98 18411706465455308193 17844677 252 18269276932152721872 21756936 100 18411698764093162440 249057 25 17822567335298595148 283562 15 18336258046414095187 3552219 110 17460892923468955599 3610482 184 17968681370904473300 38570 142 17201930224151903273 4058900 60 17910403792636146433 4258327 124 18113907078108722389 46194498 28 17701539739421841000 469060 322 16805608088054356579 497634 4 18114455768770266206 5219985 13 18193275191937169589 5252454 2 18262791870068252928 59755656 520 18335417907480691462 6034566 193 18187639147083449933 7288768 16 18187370882982666233 7808743 9 18408602539491977864 > 555.41 14.07 4.53 1.8 21.72 1.09 0.19 -11.75 1.95 -11.14 -0.88 0.23 -0.29 -0.81 > 1201.887 > 301.9 > 2 5 10 $$$$