54748509 -OEChem-04242422173D 57 60 0 1 0 0 0 0 0999 V2000 5.3000 2.7243 -0.4823 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.2765 -0.0843 1.7074 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6421 2.5582 -0.9344 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4419 -2.5491 -0.3526 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8252 -2.4149 0.9429 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8854 1.1869 -1.4218 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0100 -2.7061 0.8082 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5316 -3.0606 0.1538 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2221 -2.5303 -1.0084 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8830 2.2601 0.7760 N 0 3 0 0 0 0 0 0 0 0 0 0 -6.2540 -0.8698 0.2205 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4345 0.7373 -0.5941 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1285 0.7106 -0.5723 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1538 1.5480 -0.3344 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5047 -0.4764 0.3554 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7053 1.5864 -0.5361 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4185 1.4401 -0.0650 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0329 -0.7110 -0.0575 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3185 -1.3679 -0.0336 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8417 -1.1927 0.2892 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9131 0.7247 -0.8244 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6307 0.5122 -0.1352 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9420 -0.6796 -0.3010 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1156 -1.4308 0.2883 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4700 -0.8755 0.0703 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3247 1.9707 1.3775 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9419 3.4245 0.9606 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3132 2.6675 1.0287 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9218 1.0343 -0.3446 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6056 -1.7033 0.0155 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1865 -1.4617 -0.4082 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0351 0.1982 -0.3817 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8763 -1.1702 -0.2066 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3707 0.3563 -1.6267 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2112 0.6135 -1.6671 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1242 1.8584 0.7038 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1160 2.4325 -0.9792 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6704 2.3632 -1.3118 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6614 1.5833 1.5183 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6309 2.8151 1.4487 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 2.3635 1.7297 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0110 1.1928 2.0817 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3710 -0.8701 2.2729 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1882 3.1542 1.7020 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5050 4.2658 1.3792 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5319 3.7543 0.0048 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3407 3.2284 1.9685 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9280 1.7771 1.1670 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6565 3.2980 0.2042 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8265 2.2183 -1.8269 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7108 -2.8112 0.8963 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0776 -2.9244 0.9654 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0361 0.5934 -0.5370 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7532 -1.8114 -0.2448 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1842 0.0129 0.7154 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1676 -1.3113 0.2160 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4209 -3.4471 0.0811 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 15 1 0 0 0 0 2 43 1 0 0 0 0 3 17 1 0 0 0 0 3 50 1 0 0 0 0 4 19 2 0 0 0 0 5 20 1 0 0 0 0 5 51 1 0 0 0 0 6 21 2 0 0 0 0 7 24 1 0 0 0 0 7 52 1 0 0 0 0 8 30 1 0 0 0 0 8 57 1 0 0 0 0 9 31 2 0 0 0 0 10 16 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 10 39 1 0 0 0 0 11 31 1 0 0 0 0 11 55 1 0 0 0 0 11 56 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 12 34 1 0 0 0 0 13 14 1 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 19 1 0 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 16 38 1 0 0 0 0 17 22 1 0 0 0 0 17 26 1 0 0 0 0 18 19 1 0 0 0 0 18 24 2 0 0 0 0 20 23 2 0 0 0 0 21 23 1 0 0 0 0 22 25 1 0 0 0 0 22 29 2 0 0 0 0 23 31 1 0 0 0 0 24 25 1 0 0 0 0 25 30 2 0 0 0 0 26 40 1 0 0 0 0 26 41 1 0 0 0 0 26 42 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 28 49 1 0 0 0 0 29 32 1 0 0 0 0 30 33 1 0 0 0 0 32 33 2 0 0 0 0 32 53 1 0 0 0 0 33 54 1 0 0 0 0 M CHG 1 10 1 M END > 54748509 > 0.8 > 2 3 1 > 40 1 -0.18 10 -0.96 11 -0.8 13 0.14 15 0.48 16 0.56 17 0.42 18 -0.12 19 0.49 2 -0.68 20 -0.06 21 0.49 22 -0.14 23 0.03 24 0.05 25 0.03 27 0.5 28 0.5 29 0.18 3 -0.68 30 0.08 31 0.62 32 -0.15 33 -0.15 39 0.45 4 -0.57 43 0.4 5 -0.53 50 0.4 51 0.45 52 0.45 53 0.15 54 0.15 55 0.37 56 0.37 57 0.45 6 -0.57 7 -0.53 8 -0.53 9 -0.57 > 2.6 > 17 1 10 cation 1 10 donor 1 11 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 donor 1 6 acceptor 1 7 donor 1 8 donor 1 9 acceptor 6 12 13 14 15 18 19 rings 6 12 15 16 20 21 23 rings 6 13 17 18 22 24 25 rings 6 22 25 29 30 32 33 rings > 33 > 5 > 0 > 0 > 0 > 0 > 1 > 132 > 0343655D00000002 > 127.1012 > 86.349 > 10595046 47 18411981381720837628 1100329 8 17546445574885124688 11135609 12 17531827855851953611 11578080 2 16843024589138767946 12107183 9 17906735795785216960 12107698 1 18412542123876718863 12166972 35 18342178886306181208 12236239 1 18059578035036428183 12403259 226 18342450448150446913 12403260 363 18411418423035069854 12788726 201 18131350757137373177 13140716 1 18337680715126985281 13224815 77 18259985963533086288 13402501 40 18407758135878258167 13533116 47 18342738554788179848 14341114 176 18408326600585251804 14347332 77 18411414008035523495 14790565 3 18409735036895556324 15082195 135 17969234485430662268 15131766 46 15336557302173557641 15183329 4 18408602531007116140 15196674 1 18408885118406723782 17349148 13 18187359956686195485 17492 89 18340768152320748831 17844677 252 18411707569187504502 17899979 129 16889743534088770109 18608769 82 18264208195595176850 18681886 176 18411130373054188368 19591789 44 18409164373154536614 200 152 18343017800508110855 20691752 17 17458348503137823088 20775438 99 16831741508310701895 21033648 144 18333725797656231204 21033648 29 18338785814428157209 21236236 1 18411702058754889669 21267235 1 18409173220265121831 21279426 13 18263641779834977174 221357 26 18342457053988865922 22393880 68 18262510412170937967 23522609 53 18126596567601380593 23559900 14 18409439302163497993 3004659 81 18187081746470049326 335352 9 18265053544538921878 3380486 145 17974306592551487403 34797466 226 17346885580908122980 350125 39 18411420609337109665 3633792 109 18260819364100068525 4073 2 17968381254989320002 460360 51 18265919993871625174 463206 1 18195806495253109023 497634 4 18409448059849715461 5104073 3 18335701624741593680 59755656 215 18408323310762025190 6669772 16 17699836621532800112 9709674 26 18333733541429413747 > 624.08 13.51 3.55 1.03 1.73 0.56 0.13 -1.81 -2.15 -0.15 0.56 -0.59 0.33 -1.04 > 1369.043 > 335 > 2 5 10 $$$$