56840774 -OEChem-04232419073D 56 59 0 0 0 0 0 0 0999 V2000 5.0687 0.0341 1.5053 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3501 -0.4978 -1.2082 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3689 -2.0573 0.1067 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7014 1.1679 -0.1786 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1037 -1.2183 0.0118 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3812 -1.4500 0.0692 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7713 -2.9085 -0.1666 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1191 -3.8390 0.6487 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5760 -3.6904 0.2159 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0257 -2.2559 0.1255 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6076 0.0781 -0.0946 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9887 0.3083 -0.1089 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8447 -0.8037 -0.0055 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2091 1.8470 0.9734 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5192 1.6050 -0.2214 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2183 -0.5776 -0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0339 2.6684 0.6342 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8968 1.8039 -0.2337 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7474 0.7103 -0.1335 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1863 1.8247 0.1461 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4569 3.1801 -0.3528 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1101 1.3119 1.0567 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3268 1.5570 -1.2157 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1744 0.5312 0.6057 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3913 0.7765 -1.6667 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3150 0.2636 -0.7560 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8525 0.3547 2.8782 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4218 -0.7243 -2.6147 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8869 -0.8533 -0.6948 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7480 -1.1377 1.0542 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6752 -3.1524 -1.2324 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8233 -3.0565 0.1022 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2002 -4.8789 0.5178 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0190 -3.6021 1.7155 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2189 -4.2344 0.9176 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7104 -4.1470 -0.7726 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8509 1.7499 -0.9991 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0358 1.1324 1.7690 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9807 2.5151 1.3729 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8754 2.4773 -0.3026 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9055 -1.4181 0.0576 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7905 3.4213 -0.1272 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3473 3.2357 1.5199 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8262 0.8413 -0.1390 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4778 3.6636 0.6290 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8540 3.7898 -1.0344 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4761 3.1641 -0.7537 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9467 1.5505 2.1023 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6154 1.9525 -1.9358 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4372 0.6098 -2.7373 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6566 -0.1203 3.4500 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9105 -0.0650 3.2473 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9292 1.4324 3.0585 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3039 -1.3473 -2.7962 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5733 0.2096 -3.1667 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5551 -1.2873 -2.9773 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 1 27 1 0 0 0 0 2 26 1 0 0 0 0 2 28 1 0 0 0 0 3 10 2 0 0 0 0 3 13 1 0 0 0 0 4 11 1 0 0 0 0 4 14 1 0 0 0 0 4 37 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 11 2 0 0 0 0 6 7 1 0 0 0 0 6 29 1 0 0 0 0 6 30 1 0 0 0 0 7 8 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 8 9 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 10 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 18 2 0 0 0 0 15 40 1 0 0 0 0 16 19 2 0 0 0 0 16 41 1 0 0 0 0 17 20 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 19 1 0 0 0 0 18 21 1 0 0 0 0 19 44 1 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 24 1 0 0 0 0 22 48 1 0 0 0 0 23 25 2 0 0 0 0 23 49 1 0 0 0 0 24 26 2 0 0 0 0 25 26 1 0 0 0 0 25 50 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 28 54 1 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0 M END > 56840774 > 0.8 > 3 36 82 58 51 46 98 88 75 91 95 29 40 30 73 54 87 28 57 79 39 63 64 92 100 53 59 81 2 49 21 42 85 93 76 35 1 70 89 32 52 48 96 50 4 11 80 90 8 83 55 31 62 17 43 102 37 60 94 10 34 65 41 56 25 84 26 97 67 99 27 24 5 86 77 15 7 47 22 20 68 38 71 23 19 9 78 44 61 66 13 16 69 6 45 101 33 18 74 14 12 72 > 32 1 -0.36 10 0.17 11 0.1 13 0.31 14 0.37 15 -0.15 16 -0.15 17 0.14 18 -0.14 19 -0.15 2 -0.36 20 -0.14 21 0.14 22 -0.15 23 -0.15 24 0.08 25 -0.15 26 0.08 27 0.28 28 0.28 3 -0.62 37 0.4 4 -0.87 40 0.15 41 0.15 44 0.15 48 0.15 49 0.15 5 -0.14 50 0.15 6 0.14 9 0.14 > 6.8 > 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 6 12 13 15 16 18 19 rings 6 20 22 23 24 25 26 rings 6 3 5 10 11 12 13 rings 6 5 6 7 8 9 10 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 6 > 0363524600000003 > 109.8053 > 45.731 > 11112241 14 16844144930814195120 11578080 2 17314780799228520711 11796584 16 18409731776989128196 12422481 6 17605265195085555509 12788726 201 18059584610853444256 13402501 40 18272661138474527046 13726171 33 18048623661188216196 14466204 15 18411691076455559633 14790565 3 18409450246109258009 14840074 17 17167874074961223599 14931854 50 18124900992301931630 15183329 4 18113900446505013797 15238133 3 18260825999686993986 15320294 125 17824797024288565762 17093844 170 18341895178246812450 17809404 112 17560239270800355426 19591789 44 18338234985489389563 21279426 13 18271248226950900045 21781051 124 18114757039684078987 22393880 68 18343581828904486189 22440779 20 16810992529128028938 23559900 14 18271816769463632068 3004659 81 18334300877124855796 3298306 158 18412544293214940151 338550 245 18334011687690126654 340366 18 18114466763544087804 3680242 22 18335419006797420290 404807 14 15261760523632914246 4058900 60 18042416729212518219 4093350 32 17203050665276027413 44062 13 18340492273907555239 508706 21 18339364170714333231 513532 50 18060415777614769198 5265222 85 18190760784911231460 532947 4 18340770321716732335 5385378 56 18267026042835453273 59755656 215 18341054003826254276 6138700 20 18341057311352200086 6371009 1 18336530712443841853 6823239 73 18199479938363947956 7226269 152 18131345323687395281 9709674 26 18054510476074751932 9981440 41 18335137579872614443 > 554.53 12.87 3.83 1.58 0.26 2.88 -0.13 -5.46 1.73 -3.24 -0.46 4.14 -0.21 1.06 > 1203.496 > 303.1 > 2 5 10 $$$$