69736621 -OEChem-04252407393D 50 53 0 1 0 0 0 0 0999 V2000 -3.3329 2.6799 0.1195 S 0 0 0 0 0 0 0 0 0 0 0 0 3.1065 1.7787 1.9068 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1784 -1.8458 2.1537 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2968 -2.1267 -0.2806 N 0 0 2 0 0 0 0 0 0 0 0 0 3.0946 0.5180 -0.0402 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1988 -2.4232 0.1082 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0542 -0.2145 -1.3598 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4673 0.0912 0.0243 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6666 -1.6719 -1.5487 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5726 -0.3413 -1.2172 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6219 -1.2617 0.7312 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7006 -1.6525 -0.4387 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5195 1.3392 0.9215 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0842 1.6682 0.7249 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5394 1.6728 -0.5591 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2813 1.9725 1.8243 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8083 1.9813 -0.7438 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0663 2.2811 1.6397 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6110 2.2855 0.3555 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9331 1.1805 -0.6449 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8318 -0.0357 0.0306 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5024 1.2262 -1.9175 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2996 -1.2061 -0.5666 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9701 0.0556 -2.5147 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8687 -1.1605 -1.8394 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6631 -2.6653 1.3801 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7410 -4.1252 1.7509 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7385 0.4660 -2.1538 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0499 0.8665 0.5362 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1183 -2.1438 -2.4292 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5866 -1.8566 -1.5662 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0197 0.5054 -0.6872 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0483 -0.4318 -2.2004 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2086 -1.1848 1.6537 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6539 -1.7034 0.9979 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2759 -2.3861 -1.0154 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2078 -1.5239 0.5239 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5202 0.1133 -0.7718 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1366 1.4730 -1.4438 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6861 1.9695 2.8329 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2081 1.9911 -1.7549 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6771 2.5137 2.5085 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3915 -0.0159 1.0177 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5892 2.1647 -2.4595 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4130 0.0910 -3.5058 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2373 -2.0648 -2.3170 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5624 -3.2300 -0.3948 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2020 -4.7252 1.0123 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7872 -4.4418 1.7864 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2880 -4.2827 2.7337 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 2 13 2 0 0 0 0 3 26 2 0 0 0 0 4 9 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 5 8 1 0 0 0 0 5 13 1 0 0 0 0 5 38 1 0 0 0 0 6 23 1 0 0 0 0 6 26 1 0 0 0 0 6 47 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 28 1 0 0 0 0 8 11 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 12 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 15 39 1 0 0 0 0 16 18 2 0 0 0 0 16 40 1 0 0 0 0 17 19 2 0 0 0 0 17 41 1 0 0 0 0 18 19 1 0 0 0 0 18 42 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 21 23 2 0 0 0 0 21 43 1 0 0 0 0 22 24 1 0 0 0 0 22 44 1 0 0 0 0 23 25 1 0 0 0 0 24 25 2 0 0 0 0 24 45 1 0 0 0 0 25 46 1 0 0 0 0 26 27 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 M END > 69736621 > 0.8 > 1 69 90 24 112 141 23 95 128 107 53 28 17 122 126 137 117 140 146 132 85 142 148 86 101 108 71 8 154 153 64 114 106 143 105 77 41 83 100 30 50 129 62 116 76 127 67 89 34 138 102 16 45 130 97 152 99 40 145 103 131 31 159 156 88 81 43 84 49 78 19 47 74 73 96 82 26 136 139 144 118 119 38 70 80 125 150 121 66 5 29 3 155 109 98 9 158 63 57 32 75 20 124 58 36 55 18 15 33 22 110 133 135 147 104 120 157 2 59 72 113 91 94 4 42 52 123 11 134 13 65 115 44 92 87 79 37 93 7 27 39 68 151 12 35 10 14 111 56 51 48 21 54 46 61 6 149 60 25 > 35 1 -0.2 11 0.27 12 0.27 13 0.54 14 0.09 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.1 2 -0.57 20 0.1 21 -0.15 22 -0.15 23 0.12 24 -0.15 25 -0.15 26 0.57 27 0.06 3 -0.57 38 0.37 39 0.15 4 -0.81 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.37 5 -0.73 6 -0.55 8 0.3 9 0.27 > 8 > 8 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 donor 1 6 donor 6 14 15 16 17 18 19 rings 6 20 21 22 23 24 25 rings 7 4 7 8 9 10 11 12 rings > 27 > 1 > 1 > 0 > 0 > 0 > 1 > 6 > 042818AD00000001 > 82.6297 > 40.596 > 10369192 42 13046238129975810849 105312 117 13623538939185623384 10674148 151 18271518707423503121 10928967 22 17846508074794121222 10930396 42 12175615175671679871 11315621 136 18187652469818670812 12422481 6 15339122312345992780 12655364 131 14619120205440836893 12760667 363 18060415798482703765 12969540 114 13984665858316979328 13103583 49 16343713148424088281 1361 87 18410857689274684991 13690498 29 17749677414731597507 14251740 79 18334295353559055577 14461889 52 18272075107878319672 144659 39 10519719846953771926 14844126 61 17489304140827444745 14848178 5 18272926116096718548 14931854 50 18188752999807467895 14950920 106 14333113209066503663 15250474 111 18115862997820369890 15361156 5 18272933821215878269 15510800 12 18340479079630969363 15530120 55 17168721854504251406 16067689 391 17698742315321647270 17627616 140 17973720281738517579 1768 210 13768497534104734807 17909252 39 17901398001629537721 18393751 57 9006769947882263581 19315092 285 15697132184968768925 21196832 93 18337118968508341758 22393880 68 17531244001876347536 2260408 40 14476973276786948164 22849339 104 17895464930276429083 23379529 103 18117281578257501139 23428019 142 18335137557891342851 23466295 7 18261966244863707371 23559900 14 18340477941338451008 25019877 29 13263263004238665969 25025965 108 17630023980967696974 25122255 55 18272927232666909189 2748736 6 12757151286037492478 2838139 119 12757152385559870828 3089732 80 18201717353704496230 3117164 225 11455075471240659676 3383291 50 17917986154033740407 3459 39 10881684662955107972 395649 100 18333735702673657078 4073 2 18412824681649697808 437795 150 18264227858736719174 4435113 14 18270696285083476990 445580 44 13758353363013139569 484985 159 18410023134965156035 5104073 3 16988836172715436920 5365585 94 18411418444931912571 563151 40 18193837038585226833 6431902 208 18272375265192945990 6695519 79 17195156471862080497 70634741 139 18188218705553786492 8863177 126 17917702513966315644 9862886 166 18409168797023501486 > 532.82 16.17 3.84 2.14 19.59 2.39 0.07 11.08 7.61 -4.37 -2.34 -2 0.42 2.87 > 1139.084 > 298.1 > 2 5 10 $$$$