51457145 -OEChem-04262411173D 65 69 0 1 0 0 0 0 0999 V2000 -7.4413 0.4500 -1.4366 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3577 4.6396 0.2629 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1259 4.4947 0.0734 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0166 -0.2075 0.3032 N 0 0 3 0 0 0 0 0 0 0 0 0 -0.2103 -0.1834 0.1939 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7779 -1.3976 0.0147 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8993 -0.2591 -0.0870 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2749 -0.2800 1.5727 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8699 -0.8595 1.3169 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3512 0.4864 -0.8033 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9790 -0.1317 -1.0562 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2035 1.0917 2.2501 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3476 -0.6022 0.2087 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1847 -0.1920 0.0988 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8766 1.0160 0.0961 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2381 0.1306 -0.5760 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7912 -1.7307 0.8982 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2749 0.9286 -0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2343 2.2634 0.1849 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5722 -0.2652 -0.6713 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1171 -1.3575 -0.0742 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1254 -2.1264 0.8030 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0016 2.1166 -0.0073 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0159 -1.3936 0.0182 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9852 3.4346 0.1770 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3703 3.3609 0.0807 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7930 -2.6255 -0.1645 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0014 -2.7238 -0.8542 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2396 -3.7554 0.4376 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7907 -0.0107 -1.4888 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6565 -3.9522 -0.9419 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8947 -4.9837 0.3500 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0658 4.6245 0.3585 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1031 -5.0822 -0.3398 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3996 5.0824 -1.1969 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7603 -0.9467 2.2933 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2645 -0.7710 2.2279 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9522 -1.9292 1.0843 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9099 0.4018 -1.7427 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2624 1.5548 -0.5756 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0868 -1.1488 -1.4539 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4578 0.4640 -1.8157 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6793 1.8331 1.6423 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6837 1.0208 3.2114 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2109 1.4778 2.4405 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9291 1.0300 -1.1023 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1200 -2.3461 1.4900 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1545 2.2774 0.2554 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4684 -3.0100 1.3336 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0875 2.0780 -0.0809 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0370 -1.7578 -0.0126 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4538 -1.8643 -1.3429 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3045 -3.7099 0.9907 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8590 -1.0060 -1.9409 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2690 0.0320 -0.5044 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3412 0.6750 -2.1413 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5963 -4.0297 -1.4808 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4652 -5.8634 0.8206 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5273 4.1947 -0.5372 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4030 4.1358 1.2789 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3952 5.6673 0.4149 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6131 -6.0386 -0.4080 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 4.3877 -1.8270 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4696 5.3719 -1.6963 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0041 5.9792 -1.0365 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 30 1 0 0 0 0 2 25 1 0 0 0 0 2 33 1 0 0 0 0 3 26 1 0 0 0 0 3 35 1 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 4 13 1 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 5 14 1 0 0 0 0 6 14 2 0 0 0 0 6 21 1 0 0 0 0 7 18 1 0 0 0 0 7 21 2 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 36 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 11 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 12 45 1 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 14 15 1 0 0 0 0 15 18 1 0 0 0 0 15 19 2 0 0 0 0 16 20 1 0 0 0 0 16 46 1 0 0 0 0 17 22 2 0 0 0 0 17 47 1 0 0 0 0 18 23 2 0 0 0 0 19 25 1 0 0 0 0 19 48 1 0 0 0 0 20 24 2 0 0 0 0 21 27 1 0 0 0 0 22 24 1 0 0 0 0 22 49 1 0 0 0 0 23 26 1 0 0 0 0 23 50 1 0 0 0 0 24 51 1 0 0 0 0 25 26 2 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 28 31 1 0 0 0 0 28 52 1 0 0 0 0 29 32 2 0 0 0 0 29 53 1 0 0 0 0 30 54 1 0 0 0 0 30 55 1 0 0 0 0 30 56 1 0 0 0 0 31 34 2 0 0 0 0 31 57 1 0 0 0 0 32 34 1 0 0 0 0 32 58 1 0 0 0 0 33 59 1 0 0 0 0 33 60 1 0 0 0 0 33 61 1 0 0 0 0 34 62 1 0 0 0 0 35 63 1 0 0 0 0 35 64 1 0 0 0 0 35 65 1 0 0 0 0 M END > 51457145 > 1 > 2 28 20 9 22 11 30 33 18 15 17 13 7 26 31 32 25 24 27 19 16 21 23 29 14 4 10 8 12 6 5 1 3 > 43 1 -0.36 10 0.37 11 0.37 13 0.1 14 0.41 16 -0.15 17 -0.15 18 0.31 19 -0.15 2 -0.36 20 0.08 21 0.62 22 -0.15 23 -0.15 24 -0.15 25 0.08 26 0.08 28 -0.15 29 -0.15 3 -0.36 30 0.28 31 -0.15 32 -0.15 33 0.28 34 -0.15 35 0.28 4 -0.84 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.84 50 0.15 51 0.15 52 0.15 53 0.15 57 0.15 58 0.15 6 -0.62 62 0.15 7 -0.62 8 0.37 9 0.37 > 7.2 > 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 3 5 6 14 cation 3 6 7 21 cation 6 13 16 17 20 22 24 rings 6 15 18 19 23 25 26 rings 6 27 28 29 31 32 34 rings 6 4 5 8 9 10 11 rings 6 6 7 14 15 18 21 rings > 35 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 03112C7900000002 > 165.1623 > 56.004 > 10411042 1 18195525896766107830 10622 236 18200879465693489875 10673678 19 18045507670693751436 10835480 77 18335697300136995149 11411753 3 17967536805376015539 11719270 70 18267018539401155568 12107183 9 18126581011498158769 12166972 35 18201435827082845411 12440610 7 17751085923159677139 12633046 712 17971788564330379339 12645989 146 18124602980856643714 13009979 54 17773886311264103442 13533116 47 18342741827400681659 13540713 5 17987539060030083745 13636023 51 18410571825374050743 13782708 43 18040719138967849507 15183329 4 18188208672774589547 15320294 125 16773216411112828591 15400415 2 17834679670721952337 15840311 113 18333734612031753381 15890870 6 18121502620645896532 15927050 60 18125443265771515158 16991971 28 18199760159037032062 16992752 21 18123762955086905622 19301679 30 18266729196218198210 19311894 1 17761491391919395720 19315958 150 18335706104925628963 19319366 153 18057042630216540472 20505436 4 17701825616217693804 21033648 29 17458625687780068857 21133410 58 18338787941123706495 2132832 1 18059017181132257113 21344244 78 18200015275534683248 21814621 53 18113623396288467555 23559900 14 18409727361863157027 23845131 108 17905608053559138586 24771750 20 18190473847268740428 255183 451 18271810056197594606 32027 91 18408323259676585595 3627633 1 17906175053972519076 4015057 19 18335996302268866011 404807 14 18193563259809719531 4073 2 18042123340297332347 4144715 1 18187652444639457377 5309563 4 18267307526033294254 57527295 17 17606403146554781370 6004065 56 18409448073072565146 6695519 79 17693959782862549003 6697151 62 18194659524199503319 6700243 42 17268097670170290710 70251023 43 18337673010187511642 > 682.75 17.73 7.29 1.23 37.48 3.37 -0.22 -12.85 6.92 -19.29 0.53 1.5 0.07 0.7 > 1495.279 > 368.7 > 2 5 10 $$$$