60524069 -OEChem-04162400183D 55 57 0 1 0 0 0 0 0999 V2000 0.7444 3.1632 0.7133 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.8001 2.9247 0.7888 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9789 -3.7488 0.3453 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7767 -0.1814 0.1232 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3154 -2.0345 -0.1272 N 0 0 1 0 0 0 0 0 0 0 0 0 -3.4909 1.0091 -0.5250 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0029 -1.6211 0.5236 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0711 1.3143 -0.3571 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7001 -1.8280 0.2968 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1185 -0.4049 0.6799 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9760 -1.3440 -1.3717 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8980 0.6233 -0.4264 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5795 0.1347 -1.2750 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3445 -1.8517 0.9426 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0753 2.1806 0.1289 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0453 -2.5447 0.5698 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6602 2.5706 0.0301 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9647 2.8567 -1.1800 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8487 2.6990 1.1358 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3562 -1.8678 0.2153 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3517 3.1933 -0.9530 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2736 -0.8170 0.2160 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7783 -3.1621 -0.0887 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6132 -1.0605 -0.0875 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1181 -3.4055 -0.3918 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0354 -2.3548 -0.3914 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5701 0.0345 -0.0878 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8979 2.4983 -0.4159 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2124 3.0245 0.9692 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9154 -2.4915 1.1446 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3641 -2.1823 -0.5031 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6006 -0.0954 1.5959 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1889 -0.4287 0.9196 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8035 -1.4532 -2.0853 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1456 -1.8783 -1.8518 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2476 0.2673 -1.4016 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4921 1.5136 -0.1900 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5324 0.5431 -2.2919 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5717 0.2088 -0.8619 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2034 -0.8031 1.2218 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6855 -2.3616 1.8537 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2152 -0.6504 0.7411 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4014 2.8275 -2.1702 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1085 2.5419 2.1737 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1018 3.4558 -1.6856 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9226 0.1729 0.4901 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1294 -4.0261 -0.1099 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4478 -4.4128 -0.6296 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0736 -2.5651 -0.6351 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0911 1.4413 -0.5854 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8244 2.2555 -0.9466 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3544 3.2514 -0.9949 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2938 3.2631 1.5154 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7672 2.2878 1.5592 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8177 3.9338 0.9034 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 21 1 0 0 0 0 2 15 2 0 0 0 0 3 16 2 0 0 0 0 4 27 2 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 5 14 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 15 1 0 0 0 0 7 16 1 0 0 0 0 7 20 1 0 0 0 0 7 42 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 8 50 1 0 0 0 0 9 10 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 13 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 38 1 0 0 0 0 13 39 1 0 0 0 0 14 16 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 18 21 2 0 0 0 0 18 43 1 0 0 0 0 19 44 1 0 0 0 0 20 22 1 0 0 0 0 20 23 2 0 0 0 0 21 45 1 0 0 0 0 22 24 2 0 0 0 0 22 46 1 0 0 0 0 23 25 1 0 0 0 0 23 47 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 25 26 2 0 0 0 0 25 48 1 0 0 0 0 26 49 1 0 0 0 0 28 29 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 29 53 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 M END > 60524069 > 1.4 > 6 4 104 33 8 21 90 95 17 18 44 72 52 120 61 102 111 78 115 56 100 42 25 41 30 101 62 117 31 131 87 65 132 9 81 123 32 45 124 122 98 119 74 76 12 114 55 54 68 125 73 23 127 60 83 47 134 67 14 105 116 86 128 110 49 113 40 96 39 77 34 71 22 75 109 94 84 126 121 88 79 133 10 1 82 13 80 63 89 50 36 69 7 53 59 92 106 26 70 93 103 29 28 11 20 66 51 46 3 64 107 129 24 108 97 37 19 91 57 15 99 2 27 85 35 118 112 16 43 5 58 48 38 130 > 36 1 -0.08 11 0.27 12 0.3 13 0.3 14 0.33 15 0.72 16 0.57 17 -0.09 18 -0.15 19 -0.11 2 -0.57 20 0.12 21 -0.11 22 -0.15 23 -0.15 24 0.09 25 -0.15 26 -0.15 27 0.54 28 0.3 3 -0.57 4 -0.57 42 0.37 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.81 50 0.37 6 -0.66 7 -0.55 8 -0.73 9 0.27 > 10.4 > 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 7 donor 1 8 donor 5 1 17 18 19 21 rings 6 20 22 23 24 25 26 rings 7 5 6 9 10 11 12 13 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 6 > 039B862500000006 > 70.7306 > 45.671 > 10670039 82 18262534619540464262 11112241 14 17199932664273320016 11513181 2 18273498978803297126 12156800 1 16412985589847414073 13122387 1 18049156661943519484 13402501 40 18337388348255591176 13561361 72 18335695057842365440 14117953 113 16895948047415981053 14251764 38 18411139091500474802 14394314 77 18340778104430192121 14790565 3 18123755249440731593 14932702 115 18198634409237448280 15320467 1 18338518659162522408 19311894 1 17043734509027896295 20721686 56 18263926703760149203 20764821 26 17688310505014252516 21623110 236 18339648841262620201 23559900 14 18268987575578915090 350125 39 18410292524109454448 392239 28 18409733936824720555 463206 1 18337397037207046144 469060 322 16805898294625870199 50150288 127 16700366086059822584 5047190 48 17115496901880414920 6433294 58 18411418414846399616 > 563.12 11.39 5.56 1.05 5.25 0.59 -0.1 1.25 0.25 2.04 0.41 -0.47 0.38 0.65 > 1168.538 > 320.5 > 2 5 10 $$$$