56574646 -OEChem-03282410233D 53 56 0 1 0 0 0 0 0999 V2000 1.0213 2.8650 1.4640 S 0 0 0 0 0 0 0 0 0 0 0 0 5.2405 -1.9000 -2.0765 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.3387 -1.5819 2.5287 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9802 -1.0959 -0.0259 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5485 -1.2911 -0.7055 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5949 -1.2737 0.3497 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8485 1.0749 0.8580 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5083 0.5297 0.4684 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6792 -1.6384 -1.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9328 -3.1149 -1.3038 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1036 -3.5594 -0.4503 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0090 0.0286 0.6370 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7592 -3.3621 1.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2406 -1.9792 1.3643 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6066 1.1256 -0.2143 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4984 -0.0795 0.4286 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7404 1.8096 0.2243 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0240 1.4539 -1.4384 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2913 2.8221 -0.5613 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5748 2.4664 -2.2239 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5435 1.3296 0.8651 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7086 3.1506 -1.7853 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7197 1.1688 0.6471 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6578 2.4413 1.1752 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9599 0.5371 0.2996 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0017 -0.3923 -0.7397 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1236 0.8514 1.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2072 -1.0072 -1.0776 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3291 0.2362 0.6637 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3711 -0.6930 -0.3758 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6987 -0.9224 0.0541 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7699 -1.3589 -1.6019 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5152 -1.0746 -1.4963 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1441 -3.2920 -2.3639 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0393 -3.6968 -1.0464 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3314 -4.6139 -0.6404 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9986 -2.9802 -0.7084 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1533 0.2806 1.6957 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9867 -4.0799 1.3148 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6490 -3.5591 1.6219 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2041 1.5612 1.1752 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1469 0.9399 -1.8202 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4058 1.8424 1.2250 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1744 3.3544 -0.2202 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1226 2.7210 -3.1780 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1379 3.9385 -2.3971 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4496 3.1439 1.3955 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1091 -0.6508 -1.3042 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1269 1.5567 1.8285 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1939 0.5236 1.2521 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5446 -1.4930 -0.3430 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5916 -1.2015 1.1078 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9415 0.1382 -0.0721 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 24 1 0 0 0 0 2 28 1 0 0 0 0 3 14 2 0 0 0 0 4 16 2 0 0 0 0 5 30 1 0 0 0 0 5 31 1 0 0 0 0 6 9 1 0 0 0 0 6 12 1 0 0 0 0 6 14 1 0 0 0 0 7 16 1 0 0 0 0 7 21 1 0 0 0 0 7 43 1 0 0 0 0 8 21 2 0 0 0 0 8 23 1 0 0 0 0 9 10 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 11 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 13 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 12 38 1 0 0 0 0 13 14 1 0 0 0 0 13 39 1 0 0 0 0 13 40 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 41 1 0 0 0 0 18 20 2 0 0 0 0 18 42 1 0 0 0 0 19 22 2 0 0 0 0 19 44 1 0 0 0 0 20 22 1 0 0 0 0 20 45 1 0 0 0 0 22 46 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 47 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 26 48 1 0 0 0 0 27 29 2 0 0 0 0 27 49 1 0 0 0 0 28 30 2 0 0 0 0 29 30 1 0 0 0 0 29 50 1 0 0 0 0 31 51 1 0 0 0 0 31 52 1 0 0 0 0 31 53 1 0 0 0 0 M END > 56574646 > 1 > 1 93 44 132 66 104 127 73 27 92 101 147 52 144 74 90 111 112 88 76 128 91 36 75 148 4 24 77 100 68 130 71 23 142 46 79 55 21 83 116 141 67 87 113 133 137 37 95 22 69 145 86 58 105 136 54 108 59 45 15 47 48 56 118 129 103 49 8 70 40 34 57 14 41 85 97 110 102 72 63 138 107 6 81 84 18 126 61 123 32 20 124 135 39 11 80 109 35 146 28 29 78 115 64 117 53 5 12 31 33 26 121 2 60 13 94 19 50 51 143 125 82 30 42 43 10 114 25 17 98 96 140 9 89 16 119 131 3 38 139 134 99 106 7 65 120 62 122 > 39 1 -0.08 12 0.5 13 0.06 14 0.57 15 -0.14 16 0.57 17 -0.15 18 -0.15 19 -0.15 2 -0.19 20 -0.15 21 0.44 22 -0.15 23 0.17 24 -0.11 25 0.05 26 -0.15 27 -0.15 28 0.19 29 -0.15 3 -0.57 30 0.08 31 0.28 4 -0.57 41 0.15 42 0.15 43 0.37 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.36 50 0.15 6 -0.66 7 -0.49 8 -0.57 9 0.3 > 8 > 8 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 donor 5 1 8 21 23 24 rings 6 15 17 18 19 20 22 rings 6 25 26 27 28 29 30 rings 6 6 9 10 11 13 14 rings > 31 > 0 > 1 > 0 > 0 > 0 > 1 > 10 > 035F42B600000001 > 87.3824 > 40.598 > 10165383 225 18189897522803775301 10190108 129 18187093888459160147 10391435 84 18272925008749315968 105312 117 18115860820240295861 10835480 77 18272360989165285664 11545043 162 18410290337063980144 11796584 16 18410851028323422808 11809386 21 18261382373655537099 11963148 33 18272650131080814462 12082328 90 17603591820451381818 12107183 9 17845677901013890083 12120059 9 18200295638727410366 12342043 65 18268432523853755755 12643181 29 18341045221198278256 131258 43 17534078637573831869 13540713 4 18270102643278018553 13690498 29 18336264625912874967 13757389 114 18041272154999662333 13782708 43 18337107973054272162 14114206 34 16081357562503871245 14347332 77 18338515369349202237 14856354 85 16516266058508292921 14950920 106 16629687399941304587 15183329 4 18339073766616691088 15230672 131 18043244652878942338 15361156 5 18262525921777897953 15876981 60 17676213476322316501 17780758 139 17274833462405203107 17844677 252 18261394502527103632 18393751 57 16759707051018841921 18927931 339 18041281058366093923 21033650 10 17821729395046933016 21756936 100 15936696969194418905 22393880 68 18409719669022478112 23522609 53 17839498739654617384 23559900 14 18202272611556607168 25269216 80 17677062329258312546 32027 91 17988363651180998174 3610482 184 17168153295053729372 4073 2 18342455933276955320 4098825 35 18113905970444983468 44062 13 18409164411566623053 46194498 28 18191582163147514452 484985 159 18202571674703255307 508706 21 18334855051980069219 513202 73 18336549434322608843 6009941 240 18411133598406082564 613672 6 17775007830604958236 6431902 208 17846779594537545668 6698420 124 18200594684236221929 > 601.99 19.63 4.07 1.76 36.28 0.91 0.19 8.78 3.82 -8.63 0.59 -1.37 -0.17 4.18 > 1293.633 > 334.9 > 2 5 10 $$$$