3549114 -OEChem-05191322223D 52 55 0 1 0 0 0 0 0999 V2000 5.9417 -0.1457 -0.5923 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4210 2.1581 2.3974 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3536 -0.0995 -0.0671 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8948 1.0600 -1.3312 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0846 2.3473 0.0948 N 0 0 1 0 0 0 0 0 0 0 0 0 0.7686 2.7944 0.2439 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5429 -2.3070 -0.7498 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7962 2.5779 -1.3245 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4730 1.9144 -1.7322 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5374 3.3658 1.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7869 2.6003 -1.2092 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1133 3.8542 0.7201 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5222 2.1972 0.3276 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4351 1.9971 1.1781 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2173 0.8609 0.6797 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0276 1.0203 -0.4691 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5612 1.0475 0.3584 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6074 -0.3773 0.5369 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -0.0568 -0.1166 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3357 -1.4726 0.0635 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6985 -1.3159 -0.2706 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7197 -1.3122 -0.7336 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8970 -2.4405 -0.1842 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7389 -1.8056 -0.9521 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6758 -2.7521 -0.7713 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3638 -3.1645 0.9073 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9111 -3.8009 -0.2602 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5992 -4.2134 1.4183 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3727 -4.5315 0.8349 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5543 2.1419 -1.9840 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7930 3.6486 -1.5662 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4168 1.8932 -2.8278 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4831 0.8657 -1.4083 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5482 2.9370 2.0137 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1876 4.2505 1.0348 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9041 3.5839 -1.6796 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6593 2.0143 -1.5096 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1231 4.6631 -0.0199 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3032 4.2785 1.6415 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0778 3.0927 0.0236 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7474 2.0036 1.3832 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0364 2.0178 0.4706 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5587 -0.5108 0.7914 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8561 -2.4400 -0.0434 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7877 -1.5114 -0.5800 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5472 -1.2077 -1.8121 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5566 -2.4060 -1.3264 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3052 -2.1878 -1.6227 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3164 -2.9238 1.3711 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0413 -4.0521 -0.7173 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9585 -4.7822 2.2710 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7776 -5.3486 1.2323 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 24 1 0 0 0 0 2 14 2 0 0 0 0 3 16 1 0 0 0 0 3 22 1 0 0 0 0 4 16 2 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 5 13 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 14 1 0 0 0 0 7 21 1 0 0 0 0 7 24 2 0 0 0 0 8 9 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 11 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 12 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 16 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 15 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 17 19 1 0 0 0 0 17 42 1 0 0 0 0 18 20 2 0 0 0 0 18 43 1 0 0 0 0 19 21 2 0 0 0 0 20 21 1 0 0 0 0 20 44 1 0 0 0 0 22 23 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 23 25 2 0 0 0 0 23 26 1 0 0 0 0 24 47 1 0 0 0 0 25 27 1 0 0 0 0 25 48 1 0 0 0 0 26 28 2 0 0 0 0 26 49 1 0 0 0 0 27 29 2 0 0 0 0 27 50 1 0 0 0 0 28 29 1 0 0 0 0 28 51 1 0 0 0 0 29 52 1 0 0 0 0 M END > 3549114 > 1.4 > 1 22 88 162 141 152 121 117 105 15 156 28 122 59 108 87 104 74 46 124 32 101 110 147 86 142 73 80 93 70 130 14 8 128 39 138 132 72 4 158 27 13 29 83 102 154 43 51 11 149 84 160 78 16 37 89 79 7 135 129 44 25 24 49 116 137 144 159 61 41 161 115 23 17 52 45 109 40 120 18 150 90 34 146 48 153 76 54 56 151 155 98 163 97 12 57 134 31 157 9 67 112 3 65 107 96 99 136 71 82 133 126 85 38 62 103 100 95 145 63 139 60 47 50 64 140 118 21 30 148 26 36 66 5 106 81 2 68 19 35 10 91 53 113 127 6 123 131 42 125 119 77 58 75 111 92 143 114 55 94 69 20 33 > 37 1 -0.08 10 0.27 11 0.3 12 0.3 13 0.33 14 0.54 15 0.09 16 0.66 17 -0.15 18 -0.15 19 0.04 2 -0.57 20 -0.15 21 0.23 22 0.42 23 -0.14 24 0.23 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.43 4 -0.57 42 0.15 43 0.15 44 0.15 47 0.15 48 0.15 49 0.15 5 -0.81 50 0.15 51 0.15 52 0.15 6 -0.66 7 -0.57 8 0.27 > 8.4 > 8 1 2 acceptor 1 4 acceptor 1 5 cation 1 7 acceptor 5 1 7 19 21 24 rings 6 15 17 18 19 20 21 rings 6 23 25 26 27 28 29 rings 7 5 6 8 9 10 11 12 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 003627BA00000001 > 72.5903 > 40.669 > 10838868 158 17682963550520837850 11014199 57 18048039858841440714 11135609 12 18118124894906800913 11285246 1 17905285811038062199 11513181 2 17912643798068353342 12156800 1 17765202419872557959 12645989 146 18201157766458169958 12788726 201 18198056976590858274 13122387 1 18123463882884786563 13402501 40 18342173345497604735 14251740 79 18198908006958930786 14251757 5 18409452470797017206 14363568 33 17762915659025050338 14931854 50 18268701711029252743 15927050 60 17622441641645487157 16719943 64 18265614286283579954 17627616 140 17903354810320534731 17909252 39 17977114779217934712 19315092 285 15551608616802727735 1979834 28 17184752935953045699 19958102 18 18192152590776044766 20764821 26 17546163004618322591 20775438 99 17121372584876734903 20775530 9 18192427691577942219 22440779 20 15693550947012269436 23466295 7 18335432312969996043 23559900 14 18341882030914868537 2818148 4 17902539273566567907 3493558 16 16810967296859569110 3737641 26 17979086203450433852 4058900 60 17763190141605846037 463206 1 18409735092166090073 474144 1 17753314383973227570 5265222 85 18262803951970103797 57091435 65 17545609310377095871 57307002 85 17701839691231847982 6287921 2 17400644217025019278 > 568.1 10.07 6.34 1.41 9.69 2.84 -0.18 5.3 2.6 -5.66 -1.5 -0.21 -0.61 1.97 > 1208.226 > 317.6 > 2 5 10 $$$$