58757689 -OEChem-03292406193D 47 50 0 1 0 0 0 0 0999 V2000 -2.5748 -0.8380 1.4646 S 0 0 0 0 0 0 0 0 0 0 0 0 0.9628 -0.8490 -0.6828 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1282 0.7721 -0.1756 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2408 -0.3018 -2.0138 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0956 -0.8287 -1.0697 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9370 -0.0835 0.0226 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6842 -2.3452 0.2276 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6268 -2.0603 -0.1539 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3177 1.2314 0.4282 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7307 -1.3626 0.0725 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5297 0.2067 0.4798 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1268 0.0735 -0.8524 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9986 -3.5933 0.7651 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1593 0.0921 -0.8572 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6235 -3.0235 0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7340 1.8675 1.5977 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3287 1.8107 -0.3667 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0019 -4.5566 0.9212 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3092 -4.2718 0.5397 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5610 1.0810 0.8589 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7809 0.8440 -1.8381 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1613 3.0829 1.9724 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2441 3.0261 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1722 3.6622 1.1775 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1918 1.8317 -0.1364 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8084 1.7164 -1.4679 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3312 1.0302 -0.9063 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2958 1.7855 -0.0172 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2601 -0.6160 0.9285 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0148 -3.8455 1.0592 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6479 -2.8238 -0.3001 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5031 1.4271 2.2266 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0017 1.3465 -1.2916 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2471 -5.5298 1.3365 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0845 -5.0230 0.6583 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8654 1.1766 1.8966 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4888 0.7621 -2.8812 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4853 3.5782 2.8831 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0125 3.4783 -0.6122 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2737 4.6087 1.4690 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9923 2.5147 0.1357 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3102 2.3086 -2.2282 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7804 0.0805 -1.2174 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0978 1.6303 -1.7929 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8527 2.7292 0.3175 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5248 1.2054 0.8829 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2286 2.0007 -0.5458 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 6 1 0 0 0 0 2 8 1 0 0 0 0 3 14 1 0 0 0 0 3 27 1 0 0 0 0 4 14 2 0 0 0 0 5 10 2 0 0 0 0 5 12 1 0 0 0 0 6 9 1 0 0 0 0 6 14 1 0 0 0 0 6 29 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 13 2 0 0 0 0 8 15 2 0 0 0 0 9 16 2 0 0 0 0 9 17 1 0 0 0 0 11 12 1 0 0 0 0 11 20 2 0 0 0 0 12 21 2 0 0 0 0 13 18 1 0 0 0 0 13 30 1 0 0 0 0 15 19 1 0 0 0 0 15 31 1 0 0 0 0 16 22 1 0 0 0 0 16 32 1 0 0 0 0 17 23 2 0 0 0 0 17 33 1 0 0 0 0 18 19 2 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 20 25 1 0 0 0 0 20 36 1 0 0 0 0 21 26 1 0 0 0 0 21 37 1 0 0 0 0 22 24 2 0 0 0 0 22 38 1 0 0 0 0 23 24 1 0 0 0 0 23 39 1 0 0 0 0 24 40 1 0 0 0 0 25 26 2 0 0 0 0 25 41 1 0 0 0 0 26 42 1 0 0 0 0 27 28 1 0 0 0 0 27 43 1 0 0 0 0 27 44 1 0 0 0 0 28 45 1 0 0 0 0 28 46 1 0 0 0 0 28 47 1 0 0 0 0 M END > 58757689 > 1 > 1 125 13 99 93 112 34 56 88 55 63 30 84 65 116 15 83 31 78 60 80 77 12 54 6 105 35 114 70 89 97 118 103 17 66 95 36 104 9 109 81 71 42 96 74 101 108 73 32 117 87 123 69 19 121 124 57 7 106 23 37 33 25 90 72 22 100 40 76 102 16 44 20 46 126 91 51 47 79 50 85 5 119 115 111 43 26 82 21 14 2 29 41 59 18 62 28 10 120 75 4 58 3 53 98 94 92 48 113 49 67 39 61 11 27 107 52 110 8 64 86 122 38 68 45 24 > 40 1 -0.08 10 0.33 11 0.04 12 0.23 13 -0.15 14 0.66 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.28 3 -0.43 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 5 -0.57 6 0.48 7 0.05 8 0.08 9 -0.14 > 7 > 7 1 2 acceptor 1 4 acceptor 1 5 acceptor 5 1 5 10 11 12 rings 6 11 12 20 21 25 26 rings 6 7 8 13 15 18 19 rings 6 9 16 17 22 23 24 rings > 28 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 0380923900000001 > 74.5132 > 35.602 > 10165383 225 18334586754242162301 10675989 125 18193274100809500940 10906281 52 18058746800589438484 11578080 2 13264690299016182740 12107698 1 17844801684588165783 12293681 160 18343586213897511160 12769317 202 18410286974273158407 12788726 201 17622446043585480239 13140716 1 18340759446669485593 140371 6 17832427497045840915 14415360 78 18264756817991853941 14466204 15 18410291453860913762 14713325 29 17256247571373959016 14725015 67 17977949312654521298 14790565 3 18410302406059842320 18608769 82 18336830909425666539 19319366 153 18337667512466277935 19784866 34 18409167688410437823 20600515 1 18268166403712747180 21033648 29 18338509858563835544 23558518 356 17691123729983800057 350125 39 18122073266884553067 508706 21 18122054566290685700 513532 50 17631430324630634807 5265222 85 18261966257448604628 56638632 10 18200047230223747521 70251023 43 17697606493897295391 7226269 152 18413111684560236044 7471813 234 17764005992545520495 90316 7 16823320399701763587 > 557.49 9.32 5.33 1.54 2.87 4.98 0.03 -7.82 3.44 1.45 -2.44 -0.36 -0.74 0.95 > 1209.851 > 305.5 > 2 5 10 $$$$