40217077 -OEChem-03282407003D 58 61 0 0 0 0 0 0 0999 V2000 5.5621 1.3114 0.6471 S 0 0 0 0 0 0 0 0 0 0 0 0 5.8044 1.3881 2.0713 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1494 2.2704 -0.2630 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6075 2.0697 -0.6500 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8717 1.2476 0.3714 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.7381 -0.0895 -0.0310 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1552 -0.1389 -0.0510 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7438 -1.7537 -1.6895 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1292 0.5073 -0.2367 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9831 1.3183 -1.2120 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6120 0.7104 1.2004 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4655 1.0010 -1.0434 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1005 0.4047 1.3317 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3060 0.9210 -0.3429 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5535 0.2308 -1.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5633 -0.3802 1.1389 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9660 -0.1690 -0.7795 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9607 0.0708 0.7202 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3599 -0.1154 -0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0225 -0.3044 0.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5703 -0.1326 -0.0466 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6680 -1.2847 0.2841 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6571 1.0451 -0.3556 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2732 -1.2932 0.2768 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2622 1.0367 -0.3626 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3959 -2.5420 0.6327 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0449 -1.3769 0.9907 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3775 -0.5432 -1.2119 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4164 -2.6377 0.5367 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7537 -2.7721 -0.8004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2280 -0.5538 -0.5031 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8361 2.3943 -1.0493 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6758 1.1123 -2.2445 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0454 0.0694 1.8866 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4232 1.7457 1.5147 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6377 -0.0449 -1.3170 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0387 1.6431 -1.7198 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4059 0.6224 2.3599 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2760 -0.6575 1.1327 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2355 -0.3243 -2.0886 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5051 1.3047 -1.4121 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2245 0.1632 2.0271 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5974 -1.4481 1.3652 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1315 -1.2334 -0.9863 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7365 0.4052 -1.3013 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0870 1.1404 0.9272 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7521 -0.4741 1.2424 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7324 -1.0308 0.1970 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1815 1.9658 -0.5997 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7311 -2.2029 0.5256 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7882 1.9729 -0.6220 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7493 -3.4164 0.4911 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2612 -2.7079 -0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6994 -2.5328 1.6837 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7753 -1.2519 2.0353 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3821 0.2472 -1.9555 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4405 -3.4884 1.2081 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0502 -3.7344 -1.2043 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 5 1 0 0 0 0 1 20 1 0 0 0 0 4 14 2 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 6 19 1 0 0 0 0 7 14 1 0 0 0 0 7 21 1 0 0 0 0 7 48 1 0 0 0 0 8 28 1 0 0 0 0 8 30 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 14 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 15 17 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 18 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 18 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 22 2 0 0 0 0 19 23 1 0 0 0 0 20 27 1 0 0 0 0 20 28 2 0 0 0 0 21 24 2 0 0 0 0 21 25 1 0 0 0 0 22 24 1 0 0 0 0 22 26 1 0 0 0 0 23 25 2 0 0 0 0 23 49 1 0 0 0 0 24 50 1 0 0 0 0 25 51 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 27 29 2 0 0 0 0 27 55 1 0 0 0 0 28 56 1 0 0 0 0 29 30 1 0 0 0 0 29 57 1 0 0 0 0 30 58 1 0 0 0 0 M END > 40217077 > 1 > 2 45 93 99 1 41 78 114 28 110 54 63 37 97 29 47 91 87 8 82 62 46 3 120 61 6 88 49 15 40 55 74 100 84 16 68 103 81 104 9 112 17 24 76 80 89 122 64 31 109 5 111 44 30 107 12 113 56 83 75 38 115 118 57 25 36 94 50 27 96 59 90 86 60 105 14 34 95 85 69 73 53 26 21 119 117 19 18 70 20 13 77 39 58 23 7 48 108 65 98 43 11 106 32 35 121 52 102 51 22 4 71 66 10 42 79 67 33 72 92 116 101 > 34 1 1.45 12 0.36 13 0.36 14 0.57 15 0.37 16 0.37 19 0.1 2 -0.65 20 -0.01 21 0.12 22 -0.14 23 -0.15 24 -0.15 25 -0.15 26 0.14 27 -0.15 28 0.16 29 -0.15 3 -0.65 30 0.16 4 -0.57 48 0.37 49 0.15 5 -0.85 50 0.15 51 0.15 55 0.15 56 0.15 57 0.15 58 0.15 6 -0.84 7 -0.55 8 -0.62 9 0.06 > 8.2 > 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 cation 1 7 donor 1 8 acceptor 5 6 15 16 17 18 rings 6 19 21 22 23 24 25 rings 6 5 9 10 11 12 13 rings 6 8 20 27 28 29 30 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0265A9F500000002 > 87.3595 > 50.765 > 10299344 5 15068618293064330593 10533779 47 18342187669936529203 10666366 153 18187643566145523831 11181472 205 18271536346221438224 11331351 85 18334856130265144877 117089 54 17699020488043422766 11719270 70 17060623287119447526 125118 31 9943813291587345690 12522641 24 17846775209471109842 12592606 108 18333731347476708907 13533116 47 18202563978338118728 13617811 41 17240203210275428406 13782708 43 18273492373280407366 13914758 101 17203333291140436827 14117953 113 18113330908883643831 14216079 64 18409729534699727734 14251764 18 17917713513456675337 14347424 109 17632573860348376616 14359421 15 18117848690663265850 14444916 359 18040721351350826043 15131766 46 16484416667941985528 15183329 4 18113621170456222974 15301273 46 18409165511209911825 15352257 5 18409730647012108150 15461852 350 17774438395746668751 15510794 2 18409166640559827874 1577012 14 17896041108243481549 1754908 1 13183017445660114607 19301679 30 16414646939153211990 19315958 150 18340206388426413608 20105231 36 17531252751552976915 2026 5 18196370325965398846 20554085 129 13901904488296244775 20771845 171 13984660309698840080 21130935 74 18270963548018504115 21150785 3 13406796631681353499 21267235 1 18040157314585516061 21344244 181 18261115154065997130 21360443 126 13479141202280535113 21641784 216 14707204371518068390 21781051 124 17531826726181122563 21781055 127 18268452173957219361 21792934 111 14333134022383016241 23559900 14 18337666550995054929 23569943 247 17825948122636925338 23576562 1 14708076382859799639 28498 318 18334575729129691831 3004659 81 17676488358292118309 34797466 226 18186800305716440228 3552219 110 12396294825851506279 4073 2 17822858696430217586 439807 62 18261675887974411970 504579 68 16443068291795808189 5109719 28 10735870712102918294 5372103 7 14130213758312206190 59520757 100 16913986781532293496 59682541 35 10231751215606192741 60111433 81 11387812921086167150 6081469 158 18202561766240583417 9831232 110 18333734624093832654 > 583.7 28.91 2.27 1.31 26.5 1.16 0.1 9.66 -0.74 -4.19 -0.09 -1.47 -0.05 1.79 > 1232.417 > 327.8 > 2 5 10 $$$$