68130562 -OEChem-05062417013D 55 58 0 0 0 0 0 0 0999 V2000 -4.2926 -2.6898 -0.2252 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6638 -1.3717 0.3182 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4888 0.9679 0.2378 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1095 2.7837 0.0431 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1068 -0.3323 0.4585 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1976 -0.5142 -0.7669 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7900 1.0034 1.1492 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7240 -0.3390 -0.3911 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2951 1.1246 1.4561 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0679 1.1423 0.5389 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5765 -0.4642 0.1085 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7020 1.6028 -0.6992 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1651 1.8077 -0.3970 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1978 -1.7118 0.1644 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3069 0.6623 -0.2696 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1516 0.7916 -0.2577 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7846 3.0213 -0.2064 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3623 1.4307 0.0179 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5496 -1.8330 -0.1575 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6586 0.5413 -0.5916 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1304 -0.6150 -0.3400 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2801 -0.7064 -0.5356 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5577 0.7308 0.2158 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3187 -1.3282 -0.1442 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5126 -0.6636 0.1293 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0335 -3.4036 0.9812 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4550 -1.6375 -0.8372 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -1.1262 1.1807 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3454 -1.5104 -1.2021 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4651 0.2103 -1.5479 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0499 1.8627 0.5211 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3640 1.0987 2.0791 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4193 -1.1560 0.2767 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1372 -0.4388 -1.3106 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1224 2.1153 1.8946 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0105 0.3799 2.2113 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3673 0.2319 0.9719 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0593 1.9239 1.3013 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6215 0.8737 -1.5137 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2750 2.5412 -1.0768 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6393 -2.5976 0.4552 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8648 1.6478 -0.3576 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4031 4.0328 -0.2253 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0332 -2.8045 -0.1148 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2264 1.4169 -0.8927 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8025 3.4977 0.2203 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2043 -1.1416 -0.5541 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3321 -0.8008 -0.7880 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4848 1.2532 0.4294 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0521 -4.4736 0.7571 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8033 -3.1897 1.7293 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0451 -3.1458 1.3748 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3307 -2.2146 -0.5276 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8888 -2.2258 -1.5661 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7958 -0.7022 -1.2925 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 1 26 1 0 0 0 0 2 25 1 0 0 0 0 2 27 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 4 46 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 5 28 1 0 0 0 0 6 8 1 0 0 0 0 6 29 1 0 0 0 0 6 30 1 0 0 0 0 7 9 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 12 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 12 13 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 16 1 0 0 0 0 13 17 2 0 0 0 0 14 19 1 0 0 0 0 14 41 1 0 0 0 0 15 20 2 0 0 0 0 15 42 1 0 0 0 0 16 18 1 0 0 0 0 16 21 2 0 0 0 0 17 43 1 0 0 0 0 18 23 2 0 0 0 0 19 22 2 0 0 0 0 19 44 1 0 0 0 0 20 22 1 0 0 0 0 20 45 1 0 0 0 0 21 24 1 0 0 0 0 21 47 1 0 0 0 0 22 48 1 0 0 0 0 23 25 1 0 0 0 0 23 49 1 0 0 0 0 24 25 2 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 M END > 68130562 > 0.8 > 1 100 90 52 81 82 51 42 34 56 72 29 59 98 87 53 96 91 21 73 10 89 61 3 76 92 95 99 78 55 83 68 48 46 77 101 27 6 47 31 64 9 69 66 22 50 86 88 18 41 49 74 75 2 39 37 97 14 93 38 71 45 5 8 15 30 7 67 43 54 80 63 28 11 26 94 44 62 25 70 13 60 84 36 57 32 23 19 4 35 33 12 79 20 58 40 65 16 24 17 85 > 33 1 -0.36 10 0.27 11 -0.14 12 0.18 13 -0.18 14 -0.15 15 -0.15 17 -0.3 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.08 25 0.08 26 0.28 27 0.28 3 -0.81 4 0.03 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.27 47 0.15 48 0.15 49 0.15 5 0.14 8 0.27 9 0.27 > 7.2 > 9 1 1 acceptor 1 2 acceptor 1 3 cation 1 4 cation 1 4 donor 5 4 13 16 17 18 rings 6 11 14 15 19 20 22 rings 6 16 18 21 23 24 25 rings 6 3 5 6 7 8 9 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 040F970200000001 > 75.6417 > 45.768 > 10299344 5 18409732846388317256 10319926 262 18270950272174112408 10391435 84 18189046654746784402 10595046 47 18261112933715194516 10670039 82 18333726901694674563 11315181 36 18334860493946447157 11315621 246 18259701207290896126 11524674 6 16917064468996332823 11646440 116 16343981391339698784 117089 54 17972606764539232123 11963148 33 18340198597393655942 12166972 35 18408326584271370900 12760667 363 18412542141916184183 13167372 99 10015578407638143658 1361 4 18337953386154455714 13631057 29 18411698772841300761 13673619 4 18201718470111500872 13690498 29 18187642492377968893 13782708 43 18060131072337010702 13947920 75 17821728351363871482 14394314 77 18335705984313253241 14461889 52 18339634638570222128 14556957 393 15792022121093780390 14856354 85 18411423903360735420 14931854 50 17967801761439156747 14933364 13 18412826859509151516 15183329 4 18334293154578517914 15230672 131 18120369852880093114 15352257 5 18342739607261194510 15361156 5 18340205301351379431 18335252 98 18343021100018732278 18608769 82 18342175578959830118 18643901 69 18408887326315404133 21150785 3 17748829618583882036 21236236 1 18410294692070919914 21267235 1 18335422396307071793 21307412 95 18264477546997744319 21623969 137 17489591134831492798 21781051 124 17846226532195374766 21792961 116 17774441578090730940 2303208 19 17988921176569372360 23081809 10 16443622386154971168 23424782 7 18411136957471551560 23516275 137 17974588904593556474 23522609 53 18195557872597796720 23559900 14 18339633538299841513 3004659 81 17895187852976795549 3178227 256 17275383206066969874 335352 9 18408879630372644613 335507 130 18342453781915136492 3383291 50 18262519316767868947 395649 100 17894918473139953626 397830 11 18201706393354359816 4073 2 18409169896498284202 4107672 100 18188487969691249885 4325135 7 18333453136368993580 439807 62 18411420613790332594 44802255 64 17241035506592430559 54039377 194 18113909294786262595 54583773 228 18410580622321686540 6138700 20 18410007763651911807 636775 8 18260556648918189411 8863177 126 18201432627674756826 999808 66 18041573498394103811 > 533.95 23.94 2.91 0.92 24.46 0.6 -0.15 12.1 3.15 -5 -0.26 0.29 -0.01 0.54 > 1148.141 > 295.6 > 2 5 10 $$$$