46947264 -OEChem-04262410183D 64 69 0 1 0 0 0 0 0999 V2000 -5.1794 3.2647 1.5539 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5952 -5.3666 0.4884 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0280 -0.9166 -0.4352 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4367 1.7458 -0.7161 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0908 -0.5072 -0.3783 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2664 1.0515 -0.3779 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6462 -2.7719 -0.0275 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8490 -1.2841 -0.0193 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0339 1.0559 0.3461 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3364 0.8760 0.3019 N 0 0 0 0 0 0 0 0 0 0 0 0 10.2570 -0.5634 -0.2295 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0371 3.1507 -0.6182 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.8210 1.7147 -0.2410 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.2530 3.8632 -1.2365 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4323 2.9140 -0.9868 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9226 3.4639 0.8850 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7640 1.9815 1.2744 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5644 0.7237 -0.4823 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1740 -1.4606 -0.1468 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4678 -0.0027 -0.1464 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7051 -3.8681 0.2265 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0015 -2.9755 0.5026 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0595 0.2672 -0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3410 -5.1956 -0.1710 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5147 -4.3501 0.0895 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8734 -0.6988 -0.3983 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3722 1.4960 0.4784 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2379 -0.4360 -0.2760 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7364 1.7589 0.6007 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6693 0.7928 0.2236 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1284 0.2173 0.0222 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6539 0.3921 0.1234 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7419 1.1905 0.4583 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8660 -0.8835 -0.3878 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0117 0.6709 0.2647 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1749 -1.3105 -0.5435 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1149 3.3870 -1.1593 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3488 0.7840 -0.4731 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4209 4.8587 -0.8134 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1093 3.9829 -2.3171 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8429 2.5881 -1.9501 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2426 3.3923 -0.4273 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1628 2.8550 1.3866 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6462 4.5139 1.0271 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7758 1.9894 1.6927 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1915 1.2133 1.8068 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7794 -3.7499 -0.3486 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4514 -3.8782 1.2935 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9645 -2.9026 1.5964 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7121 -2.2267 0.1353 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4883 -5.2593 -1.2560 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6898 -6.0246 0.1241 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4730 -4.5533 0.5781 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6751 -4.4083 -0.9939 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5676 -1.6621 -0.7999 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3299 2.2658 0.7898 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8957 -1.2333 -0.5911 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0588 2.7199 0.9935 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2705 1.9725 0.7177 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2663 1.8174 0.6799 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6137 2.1903 0.8594 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0911 -1.5767 -0.6766 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8936 1.2534 0.5101 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3952 -2.2971 -0.9381 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 24 1 0 0 0 0 2 25 1 0 0 0 0 3 31 2 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 4 18 1 0 0 0 0 5 18 1 0 0 0 0 5 19 2 0 0 0 0 6 18 2 0 0 0 0 6 20 1 0 0 0 0 7 19 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 19 1 0 0 0 0 8 20 2 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 9 59 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 10 60 1 0 0 0 0 11 35 2 0 0 0 0 11 36 1 0 0 0 0 12 14 1 0 0 0 0 12 16 1 0 0 0 0 12 37 1 0 0 0 0 13 15 1 0 0 0 0 13 17 1 0 0 0 0 13 38 1 0 0 0 0 14 15 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 20 23 1 0 0 0 0 21 24 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 22 25 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 23 26 2 0 0 0 0 23 27 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 26 28 1 0 0 0 0 26 55 1 0 0 0 0 27 29 2 0 0 0 0 27 56 1 0 0 0 0 28 30 2 0 0 0 0 28 57 1 0 0 0 0 29 30 1 0 0 0 0 29 58 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 33 35 1 0 0 0 0 33 61 1 0 0 0 0 34 36 2 0 0 0 0 34 62 1 0 0 0 0 35 63 1 0 0 0 0 36 64 1 0 0 0 0 M END > 46947264 > 1 > 1 22 21 13 17 38 35 15 20 23 37 16 33 34 9 24 32 18 26 12 36 11 25 27 14 19 31 8 28 30 10 29 6 5 7 2 3 4 > 43 1 -0.56 10 -0.55 11 -0.62 12 0.37 13 0.37 16 0.28 17 0.28 18 0.72 19 0.72 2 -0.56 20 0.62 21 0.37 22 0.37 24 0.28 25 0.28 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 0.12 31 0.69 32 0.12 33 -0.15 34 -0.15 35 0.16 36 0.16 4 -0.84 5 -0.62 55 0.15 56 0.15 57 0.15 58 0.15 59 0.37 6 -0.62 60 0.37 61 0.15 62 0.15 63 0.15 64 0.15 7 -0.84 8 -0.62 9 -0.55 > 9.4 > 13 1 1 acceptor 1 10 donor 1 11 acceptor 1 2 acceptor 1 3 acceptor 1 9 donor 4 4 5 6 18 cation 4 5 7 8 19 cation 6 11 32 33 34 35 36 rings 6 2 7 21 22 24 25 rings 6 23 26 27 28 29 30 rings 6 5 6 8 18 19 20 rings 8 1 4 12 13 14 15 16 17 rings > 36 > 0 > 2 > 0 > 0 > 0 > 1 > 17 > 02CC5BC000000001 > 137.8261 > 66.068 > 10050765 1 18265331884142819300 100830 39 18410293601402895537 10165383 225 18339642236225761777 10411042 1 18048878799995154015 10580692 12 18410011035952442896 10835480 77 18271805684237047340 10940486 97 18260833721653577613 11103572 155 18409727323535985974 11135926 11 18186793648469502798 11411753 29 18058727047749644576 11411753 3 18128238160073409952 12013929 94 18266743674822231150 12082328 90 18411979191815044166 12089408 11 18040996255654573424 12144600 37 18340484586628316856 12539745 222 18059021691370735603 12643181 29 18411698768899553356 12758862 11 18201993327113476912 12788726 201 18188760786699453995 13885169 127 18410292519439856350 14856354 85 18412540998585166869 150020 25 18201725021191719710 15021287 119 17240491307380215764 15064986 266 18341609365042007221 15183329 4 18270675364529801832 15230672 131 18336259034282843202 15347591 1 18339080527248941456 15419008 91 18200296806979757184 15439362 3 18123468272451964223 15461852 350 17417801851163205180 15554971 5 17749105643674563716 1577012 14 18040990723193468730 15890870 6 18266172839135223069 15927050 60 18337104567272540747 16989713 51 18058165210040291910 20505436 4 17750227024600591161 21130935 74 18411135845454895050 21133410 127 17393036245497251725 21814621 53 18131060576736304936 21927370 108 17677339441254787979 23523766 6 17685212069296519791 3504750 166 18338236089153917223 395649 100 18411979165960941428 3986486 107 9799404457847774673 4073 2 18411983555496866534 4409770 3 18335696183735687591 44280117 145 18335984285319311606 44802255 64 18042114380943000573 4625314 4 18412829067644230494 5028188 123 18335145307019355166 54728670 133 16343162245759007546 58083652 198 15769768083832237866 6009941 240 18342739602965967420 6376802 90 18340493257328407246 6691757 9 18411700963775833409 6698420 124 17914352190430610449 6700243 42 17838376121360472821 9831232 110 18342748395555625686 99344 41 18408884019750131950 > 683.41 27.97 5.91 0.9 89.79 7.64 -0.08 -3.96 0.69 -19.77 -0.31 -1 -0.63 1.56 > 1499.649 > 361.1 > 2 5 10 $$$$