53092409 -OEChem-05012417353D 55 58 0 0 0 0 0 0 0999 V2000 -1.5287 -0.1416 2.4786 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0119 -1.3742 -1.3643 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0930 2.4225 -0.8956 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2620 -3.4243 -0.7225 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7094 3.0724 1.0529 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3107 -1.8816 0.7505 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0373 -1.4516 0.7052 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0205 1.1451 -0.1142 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1162 -2.3737 -0.3189 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4989 -2.5929 -0.8612 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1481 -1.2573 1.1770 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1577 -0.8907 -0.7809 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1729 0.3571 -0.1576 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2970 -2.8158 -0.2712 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4417 -1.4857 1.4302 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9344 -3.0470 -0.8235 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5059 0.0539 0.3920 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2217 -0.5688 2.3829 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3470 0.8293 0.4290 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3166 -1.6662 -0.8178 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4906 -1.1939 -0.2314 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7622 0.5580 1.0181 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2318 0.0498 3.2801 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8605 2.4105 0.4636 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4517 2.9385 0.3013 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4552 2.2432 -0.9380 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3825 1.0479 -1.7708 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0004 1.2306 -1.7274 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2922 3.0729 -0.1918 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2196 1.8778 -1.0248 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6744 2.8902 -0.2354 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9658 -0.0347 -2.6142 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4983 -3.3163 -1.6847 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1218 -3.0185 -0.0628 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4006 -1.9130 1.1724 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8352 -3.7649 -1.6296 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4309 1.7855 0.9256 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3217 -2.6357 -1.3088 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3869 -1.8072 -0.2709 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2015 0.7373 -0.5602 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4975 -0.2427 1.1512 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5584 0.9769 2.0094 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2109 1.3336 0.3894 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9983 -0.1591 4.3291 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2360 -0.3379 3.0786 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2601 1.1354 3.1399 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4910 4.0315 0.2451 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0997 2.6187 1.1937 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3405 0.5874 -2.3045 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9080 3.8870 0.4155 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2979 1.7449 -1.0522 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3267 3.5390 0.3418 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3758 0.3866 -3.5375 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2148 -0.7858 -2.8818 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7641 -0.5564 -2.0754 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 18 1 0 0 0 0 2 10 1 0 0 0 0 2 12 1 0 0 0 0 3 25 1 0 0 0 0 3 26 1 0 0 0 0 4 14 2 0 0 0 0 5 24 2 0 0 0 0 6 11 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 7 9 1 0 0 0 0 7 11 2 0 0 0 0 8 13 1 0 0 0 0 8 24 1 0 0 0 0 8 40 1 0 0 0 0 9 10 1 0 0 0 0 9 16 2 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 12 13 2 0 0 0 0 12 20 1 0 0 0 0 13 19 1 0 0 0 0 14 16 1 0 0 0 0 15 18 2 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 17 19 2 0 0 0 0 17 21 1 0 0 0 0 17 22 1 0 0 0 0 18 23 1 0 0 0 0 19 37 1 0 0 0 0 20 21 2 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 24 25 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 26 28 1 0 0 0 0 26 29 2 0 0 0 0 27 28 2 0 0 0 0 27 30 1 0 0 0 0 27 32 1 0 0 0 0 28 49 1 0 0 0 0 29 31 1 0 0 0 0 29 50 1 0 0 0 0 30 31 2 0 0 0 0 30 51 1 0 0 0 0 31 52 1 0 0 0 0 32 53 1 0 0 0 0 32 54 1 0 0 0 0 32 55 1 0 0 0 0 M END > 53092409 > 1.4 > 1 107 110 17 131 83 68 75 85 84 120 57 137 117 52 125 81 20 104 94 13 111 67 56 127 3 63 93 143 39 106 103 128 133 65 142 4 27 122 97 119 6 9 79 72 118 71 26 123 139 129 8 61 105 59 141 102 109 66 29 140 114 88 43 25 18 48 64 135 73 70 124 49 108 36 115 100 89 2 95 80 11 46 101 50 22 31 74 98 121 7 78 45 77 19 53 10 90 87 30 138 55 32 132 112 62 5 33 37 16 136 91 82 134 12 99 86 24 44 21 130 92 23 15 116 41 113 14 28 58 60 96 42 76 47 38 69 40 35 51 126 54 34 > 42 1 -0.24 10 0.42 11 0.65 12 0.08 13 0.12 14 0.62 15 -0.04 16 -0.14 17 -0.14 18 -0.04 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 0.14 23 0.14 24 0.57 25 0.34 26 0.08 27 -0.14 28 -0.15 29 -0.15 3 -0.36 30 -0.15 31 -0.15 32 0.14 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.37 49 0.15 5 -0.57 50 0.15 51 0.15 52 0.15 6 -0.23 7 -0.62 8 -0.55 9 0.03 > 8 > 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 8 donor 5 1 6 11 15 18 rings 6 12 13 17 19 20 21 rings 6 26 27 28 29 30 31 rings 6 6 7 9 11 14 16 rings > 32 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 032A203900000001 > 96.3683 > 45.76 > 108634 29 18341329994805175798 12035758 1 18189070736924085273 12156800 1 17977061860646150339 12422481 6 18044970963591298105 12608794 3 18264786504863358427 12633257 1 18200049441725319760 13402501 40 18336546023453807741 13560911 43 18119798364557872890 13726171 33 17825988941995744948 16067689 68 14906204873871777366 17492 54 18043225999930239309 17980427 23 17417820577462916010 19315092 285 16556190579500281749 20764821 26 18337393845682043596 21033648 144 18127126605525665966 22182313 1 18193859066654375350 3380486 145 18410302414411594739 35225 105 17532346760704764151 437795 51 18117843188793659981 469060 322 18262246611438804963 5081480 168 17272038405458528134 508706 21 18410290298488246326 56638632 10 18131637811028779208 9981440 41 18189045409153930027 > 623.97 10.92 4.2 2.27 15.41 0.2 1.14 1.24 1.32 -2.47 -0.84 -3.72 -0.26 2.11 > 1339.656 > 345.8 > 2 5 10 $$$$