54703798 -OEChem-04252405013D 54 57 0 1 0 0 0 0 0999 V2000 3.5558 4.8607 0.3730 F 0 0 0 0 0 0 0 0 0 0 0 0 1.0699 -0.2267 2.4830 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9622 -0.8160 -1.7941 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6219 -0.1888 -0.2110 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4139 -1.3348 -0.2322 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2643 -0.9846 0.1342 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4296 -0.2919 -0.5204 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5957 -1.1779 -1.0916 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8134 -2.6665 -0.3926 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6565 -2.2316 -0.7688 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8158 -3.7689 -0.0474 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0881 -3.6418 -0.8777 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1641 -0.5040 0.2612 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0009 1.0918 -0.2804 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0622 -0.7808 -0.5665 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0451 -0.4672 1.5971 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9852 1.2819 0.6894 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5418 2.1752 -1.0297 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3293 -0.9349 1.5300 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2210 -0.6858 2.2463 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4795 -1.2566 -0.6335 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5106 2.5550 0.9099 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0671 3.4483 -0.8093 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6447 -1.1614 2.2226 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0516 3.6382 0.1605 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3701 -0.0510 -0.7217 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1907 1.2159 -1.2265 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4106 1.9007 -1.0121 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2486 1.0033 -0.3916 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2282 -0.3412 -1.5988 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0912 -0.2086 -0.9949 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3138 -1.2739 -2.1496 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4517 -2.8124 -1.4195 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9634 -2.8261 0.2787 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5056 -2.1247 -1.4536 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0405 -2.0677 0.2461 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0686 -3.7152 1.0193 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3609 -4.7511 -0.2191 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8639 -3.8664 -1.9277 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8309 -4.3740 -0.5427 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3614 0.4699 1.3053 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7741 2.0412 -1.7873 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2692 -0.6456 3.3302 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0052 -2.1202 -0.2130 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2141 -1.5487 -1.6565 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2747 2.7043 1.6670 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7096 4.2921 -1.3921 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3425 -0.3435 2.0295 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5179 -1.2036 3.3113 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0983 -2.1145 1.9360 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7365 -0.2487 3.3953 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2939 1.6003 -1.6910 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6493 2.9207 -1.2764 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2661 1.0554 -0.0329 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 16 1 0 0 0 0 2 51 1 0 0 0 0 3 15 2 0 0 0 0 4 26 1 0 0 0 0 4 29 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 15 1 0 0 0 0 6 19 1 0 0 0 0 6 21 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 7 30 1 0 0 0 0 8 10 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 11 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 12 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 12 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 15 1 0 0 0 0 13 16 2 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 16 20 1 0 0 0 0 17 22 1 0 0 0 0 17 41 1 0 0 0 0 18 23 2 0 0 0 0 18 42 1 0 0 0 0 19 20 2 0 0 0 0 19 24 1 0 0 0 0 20 43 1 0 0 0 0 21 26 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 22 25 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 48 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 27 52 1 0 0 0 0 28 29 2 0 0 0 0 28 53 1 0 0 0 0 29 54 1 0 0 0 0 M END > 54703798 > 0.8 > 1 39 17 19 32 67 47 63 66 56 59 36 73 45 42 65 49 51 68 71 44 48 33 46 21 72 34 57 64 14 8 55 54 35 43 53 70 20 18 6 62 60 40 69 58 26 28 29 37 23 25 15 2 22 7 31 41 52 27 50 4 24 30 38 11 74 10 61 5 12 3 9 16 13 > 35 1 -0.19 13 -0.12 14 -0.14 15 0.62 16 0.08 17 -0.15 18 -0.15 19 -0.03 2 -0.53 20 -0.15 21 0.48 22 -0.15 23 -0.15 24 0.14 25 0.19 26 -0.04 27 -0.15 28 -0.15 29 -0.01 3 -0.57 4 -0.28 41 0.15 42 0.15 43 0.15 46 0.15 47 0.15 5 -0.81 51 0.45 52 0.15 53 0.15 54 0.15 6 -0.47 7 0.55 8 0.27 9 0.27 > 6.2 > 8 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 cation 5 4 26 27 28 29 rings 6 14 17 18 22 23 25 rings 6 5 8 9 10 11 12 rings 6 6 13 15 16 19 20 rings > 29 > 0 > 1 > 0 > 0 > 0 > 1 > 8 > 0342B6B600000001 > 63.2381 > 40.597 > 10764073 3 17750769148400297680 11421498 54 17481119616266561263 11720765 8 18267295435525704536 12107698 1 18269269059467457061 12166972 35 17917426471912367703 12342043 65 17608130629857285675 12549972 3 17895491279314974971 12633257 1 16444455982923969333 12788726 201 17541660513451321274 13004483 165 18052808153403987526 13134695 92 18338811004838512166 13583140 156 18337123318877871183 13590594 115 18122633751289700993 14068700 675 17773592720153060226 14178342 30 16515962687782467339 15131766 46 17842854471455930137 15163728 17 18118408572964571716 15238133 3 17459460061821979177 15439362 3 18340485685892037716 16988056 13 18409163277790748772 17349148 13 16916786224077880903 17899979 19 18412548687641626078 17980427 23 17631461059348098362 1813 80 17915195533024137822 20238998 120 18197210357238146020 20832881 197 18043530504073723923 21033648 29 17313658266576447301 21304303 282 17266918271860365532 2132832 1 17845375453147350745 221357 26 18189333472979225157 23559900 14 18410570661205836987 244849 19 18115039583532503547 312425 83 18411971486538213503 376196 1 18118675767333408912 46194498 28 18410008836665593031 469060 322 17329443151277722443 495365 180 18409448119741620374 5081480 168 18195274185353440149 508180 173 17972039145765877561 513532 50 18186513293745858194 57724786 102 18343590620824139601 6443956 14 18411136905720551230 7399639 24 17974303315127417331 9658208 31 17385732387474261891 9981440 41 18049154763599980793 > 561.96 11.03 4.6 1.76 14.85 3.58 -1.08 0.59 3.28 -8.93 0.52 0.91 -0.39 2.42 > 1218.344 > 307.9 > 2 5 10 $$$$