68454048 -OEChem-04252400093D 53 55 0 1 0 0 0 0 0999 V2000 5.2290 -1.6371 -1.7456 F 0 0 0 0 0 0 0 0 0 0 0 0 6.8466 -0.8641 2.6352 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.6516 -1.7572 1.2137 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7738 3.5463 0.2545 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5589 1.4727 1.4248 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3327 0.3331 -1.4165 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5982 2.4525 -1.5745 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2534 1.1809 -0.9629 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9105 -1.5888 0.2937 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1096 -0.2187 -0.3261 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7829 -2.5592 0.1300 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8301 -0.4972 0.2168 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.2676 -1.0204 0.0551 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1884 2.2990 -1.0403 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7862 -0.0908 -0.5889 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5500 2.8199 0.3464 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0819 -1.1701 -0.5058 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6756 0.3572 1.4779 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5325 -1.4500 0.0191 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0999 1.3744 -1.2479 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4483 -1.8955 -1.1807 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9895 0.1780 -1.1427 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4969 -1.0156 -0.7911 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4744 -2.3854 -0.1402 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4699 3.7490 0.8833 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2063 0.0351 -0.4099 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1628 -0.9645 -0.5886 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1419 0.7309 0.7974 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0545 -1.2684 0.4402 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0335 0.4269 1.8261 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9899 -0.5728 1.6475 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6275 0.1249 -0.6657 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9526 -0.1680 -0.0253 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0845 1.9763 -1.5864 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7608 3.1049 -1.6495 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2171 -2.4977 0.6213 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7092 2.0068 1.0606 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9007 -0.2181 2.3832 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6590 0.7452 1.5829 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8901 -2.8339 -1.0969 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5016 -2.1752 -1.2940 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1316 -1.3728 -2.0883 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1288 -1.8949 -0.7210 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1293 -3.2835 -0.0498 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3209 4.6079 0.2197 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7677 4.1569 1.8557 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4846 3.2301 1.0100 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5706 -2.0481 1.0861 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9992 3.8567 1.1481 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4233 1.9829 2.2415 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4095 1.5193 0.9497 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7989 -2.0466 0.3012 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9850 0.9697 2.7655 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 31 1 0 0 0 0 3 13 1 0 0 0 0 3 48 1 0 0 0 0 4 16 1 0 0 0 0 4 49 1 0 0 0 0 5 18 1 0 0 0 0 5 50 1 0 0 0 0 6 22 1 0 0 0 0 6 26 1 0 0 0 0 7 20 2 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 8 20 1 0 0 0 0 9 12 1 0 0 0 0 9 19 1 0 0 0 0 9 36 1 0 0 0 0 10 15 2 0 0 0 0 10 19 1 0 0 0 0 11 19 2 0 0 0 0 11 24 1 0 0 0 0 12 13 1 0 0 0 0 12 18 1 0 0 0 0 12 32 1 0 0 0 0 13 21 1 0 0 0 0 13 33 1 0 0 0 0 14 16 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 17 1 0 0 0 0 16 25 1 0 0 0 0 16 37 1 0 0 0 0 17 23 1 0 0 0 0 17 24 2 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 20 22 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 22 23 2 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 28 30 2 0 0 0 0 28 51 1 0 0 0 0 29 31 2 0 0 0 0 29 52 1 0 0 0 0 30 31 1 0 0 0 0 30 53 1 0 0 0 0 M END > 68454048 > 1 > 1 107 74 126 80 90 93 42 89 116 150 27 48 35 82 94 132 46 123 120 63 39 136 66 119 99 122 100 113 55 57 103 95 96 104 149 142 151 23 33 84 92 81 138 127 145 68 52 10 146 135 87 140 105 45 134 19 130 128 37 131 86 118 112 124 6 106 91 24 20 109 75 65 49 64 125 143 51 16 101 29 50 54 38 62 59 144 21 115 114 148 79 5 12 97 88 34 141 53 61 83 108 77 7 22 44 71 117 78 56 26 69 60 41 15 111 67 139 43 133 8 47 32 76 72 30 9 85 58 17 137 129 147 70 73 98 36 102 31 13 3 40 121 2 110 14 28 4 11 25 18 > 38 1 -0.19 10 -0.62 11 -0.62 12 0.37 13 0.28 14 0.3 15 0.43 16 0.28 17 0.03 18 0.28 19 0.72 2 -0.19 20 0.62 22 0.09 23 -0.18 24 0.16 26 0.08 27 0.19 28 -0.15 29 -0.15 3 -0.68 30 -0.15 31 0.19 36 0.4 4 -0.68 43 0.15 44 0.15 48 0.4 49 0.4 5 -0.68 50 0.4 51 0.15 52 0.15 53 0.15 6 -0.16 7 -0.57 8 -0.48 9 -0.87 > 8 > 13 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 1 9 donor 4 9 10 11 19 cation 6 10 11 15 17 19 24 rings 6 26 27 28 29 30 31 rings 6 8 15 17 20 22 23 rings > 31 > 2 > 1 > 0 > 0 > 0 > 1 > 5 > 041486A000000001 > 85.0844 > 66.01 > 10319926 262 18269548335557931874 10674148 151 13045929197341677326 11456790 92 18260843618212561681 11479125 193 15481515712182546777 11646440 116 18339933696552542731 12166972 35 18342746260065114577 12422481 6 18339933627389798205 12788726 201 18336845163868435580 13140716 1 18192715759234467710 13782708 43 17846505777166284278 13862211 1 18333731338322343735 14178342 30 18265618676083002652 14705955 166 18059849533231450600 15131766 46 15625076807350244106 15183329 4 18186523228137478943 15188451 53 18187636995140998544 17349148 13 18113627771805094044 18608769 82 18272656719190465102 20028762 73 18413111666642428375 20567600 234 16917066715095247258 20642791 105 18261950756843152341 21033648 29 17703495629110792282 23559900 14 18269569363511780118 23845131 108 17548702880726551689 244849 19 17273427067111615220 24771293 8 17988079006064508569 3004659 81 18041006175984854382 3472631 163 12247390255234578546 392239 28 18201444644819827649 4340502 62 15554458404654546455 469060 322 18340503170224047257 5104073 3 18191036792415621147 5171179 24 17767979640057995039 58260988 647 14851877020141212792 6004065 56 18200306766570767855 653340 110 18270126686715827425 > 574.15 16.3 3.28 1.66 0.26 3.07 0.45 -9.41 7.58 -3.01 0.02 1.9 0.15 -0.6 > 1226.303 > 317.7 > 2 5 10 $$$$