44498025 -OEChem-04232402183D 81 85 0 1 0 0 0 0 0999 V2000 -0.8586 -0.0905 2.8684 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1629 -2.6272 5.5034 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0818 -5.4892 3.3599 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4267 3.3842 1.6072 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3245 -3.0497 3.2601 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8739 0.4630 -0.6268 N 0 0 2 0 0 0 0 0 0 0 0 0 0.5728 2.3062 2.5703 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3168 6.3505 0.2246 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1666 -1.8220 1.1698 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8462 -0.3359 1.4539 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1313 -2.7723 1.8253 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8395 0.6341 0.8164 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0009 -4.3021 3.5891 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6089 -2.2071 1.5083 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2349 -2.3136 4.3139 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4220 -0.0047 3.3434 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9904 -1.0817 4.0229 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0243 -5.2849 4.2318 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7103 1.0967 -1.2534 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1864 -4.0278 4.5055 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1107 1.0152 -1.1864 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1368 1.1868 3.1870 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2868 -0.9706 4.5384 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4069 0.5019 -2.6028 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4336 1.2887 3.6887 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0088 0.2105 4.3607 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2165 -0.7428 -2.6922 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7497 1.1953 -3.7635 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4971 -1.2938 -3.9424 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4692 0.6441 -5.0137 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1542 -0.6004 -5.1032 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2253 3.3074 1.8406 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4459 -1.1719 -6.4000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3420 4.3626 1.2785 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6664 -0.9060 -7.0206 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4932 -1.9886 -7.0296 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7218 5.0541 0.1335 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8663 4.6640 1.8972 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9480 -1.4568 -8.2708 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2118 -2.5396 -8.2797 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0088 -2.2736 -8.9004 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1353 6.0300 -0.3491 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6524 5.6573 1.3357 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0498 -1.9752 0.0886 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1544 -0.1476 1.0427 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8781 -2.3685 1.6827 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1338 -3.7284 1.2869 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6242 1.6746 1.0745 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8278 0.4536 1.2598 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3815 -4.7456 2.6618 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3078 -1.7603 0.7933 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7588 -3.2890 1.4477 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8969 -1.8572 2.5021 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3593 -4.9600 5.2019 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5176 -6.2518 4.3819 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8424 2.1854 -1.3299 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2043 0.9793 -0.6607 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8950 -3.7848 5.5313 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8137 -4.9245 4.5712 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8193 -3.2158 4.1441 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1986 2.0943 -1.0140 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1856 0.8259 -2.2619 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9831 0.5273 -0.7364 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7433 -1.7934 5.0828 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0135 2.2037 3.6195 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0133 0.2967 4.7651 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4398 2.2785 2.5250 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6665 -6.1376 3.7879 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4924 -1.2912 -1.7956 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2358 2.1657 -3.7083 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9844 -2.2647 -3.9942 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7432 1.1980 -5.9085 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4097 -0.2714 -6.5437 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4496 -2.2061 -6.5598 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6529 4.8471 -0.3831 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2053 4.1819 2.8071 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8983 -1.2498 -8.7541 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9430 -3.1757 -8.7700 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2278 -2.7025 -9.8739 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1139 6.5968 -1.2400 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6008 5.9350 1.7837 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 16 1 0 0 0 0 2 15 2 0 0 0 0 3 18 1 0 0 0 0 3 68 1 0 0 0 0 4 32 2 0 0 0 0 5 11 1 0 0 0 0 5 13 1 0 0 0 0 5 15 1 0 0 0 0 6 12 1 0 0 0 0 6 19 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 7 32 1 0 0 0 0 7 67 1 0 0 0 0 8 42 2 0 0 0 0 8 43 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 9 44 1 0 0 0 0 10 12 1 0 0 0 0 10 45 1 0 0 0 0 11 46 1 0 0 0 0 11 47 1 0 0 0 0 12 48 1 0 0 0 0 12 49 1 0 0 0 0 13 18 1 0 0 0 0 13 20 1 0 0 0 0 13 50 1 0 0 0 0 14 51 1 0 0 0 0 14 52 1 0 0 0 0 14 53 1 0 0 0 0 15 17 1 0 0 0 0 16 17 2 0 0 0 0 16 22 1 0 0 0 0 17 23 1 0 0 0 0 18 54 1 0 0 0 0 18 55 1 0 0 0 0 19 24 1 0 0 0 0 19 56 1 0 0 0 0 19 57 1 0 0 0 0 20 58 1 0 0 0 0 20 59 1 0 0 0 0 20 60 1 0 0 0 0 21 61 1 0 0 0 0 21 62 1 0 0 0 0 21 63 1 0 0 0 0 22 25 2 0 0 0 0 23 26 2 0 0 0 0 23 64 1 0 0 0 0 24 27 2 0 0 0 0 24 28 1 0 0 0 0 25 26 1 0 0 0 0 25 65 1 0 0 0 0 26 66 1 0 0 0 0 27 29 1 0 0 0 0 27 69 1 0 0 0 0 28 30 2 0 0 0 0 28 70 1 0 0 0 0 29 31 2 0 0 0 0 29 71 1 0 0 0 0 30 31 1 0 0 0 0 30 72 1 0 0 0 0 31 33 1 0 0 0 0 32 34 1 0 0 0 0 33 35 2 0 0 0 0 33 36 1 0 0 0 0 34 37 2 0 0 0 0 34 38 1 0 0 0 0 35 39 1 0 0 0 0 35 73 1 0 0 0 0 36 40 2 0 0 0 0 36 74 1 0 0 0 0 37 42 1 0 0 0 0 37 75 1 0 0 0 0 38 43 2 0 0 0 0 38 76 1 0 0 0 0 39 41 2 0 0 0 0 39 77 1 0 0 0 0 40 41 1 0 0 0 0 40 78 1 0 0 0 0 41 79 1 0 0 0 0 42 80 1 0 0 0 0 43 81 1 0 0 0 0 M END > 44498025 > 1.2 > 1 72 6 80 19 47 13 30 25 59 46 54 84 77 34 49 69 79 36 10 43 89 56 32 33 20 92 82 40 16 61 68 11 41 12 35 64 28 67 27 37 8 15 26 87 18 38 62 39 88 31 83 75 76 5 86 7 4 65 91 66 14 73 9 48 90 63 22 71 24 55 60 58 85 51 2 50 81 3 23 44 78 70 74 45 53 42 17 57 29 52 21 > 56 1 -0.36 10 0.28 11 0.3 12 0.27 13 0.3 15 0.54 16 0.08 17 0.09 18 0.28 19 0.41 2 -0.57 21 0.27 22 0.12 23 -0.15 24 -0.14 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.68 30 -0.15 32 0.54 34 0.09 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.57 40 -0.15 41 -0.15 42 0.16 43 0.16 5 -0.66 6 -0.81 64 0.15 65 0.15 66 0.15 67 0.37 68 0.4 69 0.15 7 -0.55 70 0.15 71 0.15 72 0.15 73 0.15 74 0.15 75 0.15 76 0.15 77 0.15 78 0.15 79 0.15 8 -0.62 80 0.15 81 0.15 > 11 > 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 6 cation 1 7 donor 1 8 acceptor 6 16 17 22 23 25 26 rings 6 24 27 28 29 30 31 rings 6 33 35 36 39 40 41 rings 6 8 34 37 38 42 43 rings > 43 > 3 > 0 > 0 > 0 > 0 > 1 > 2 > 02A6FC6900000001 > 159.1625 > 60.899 > 10675989 125 15525363274142797797 10721379 63 15526201028967210621 11115154 58 15385462264806305045 11204353 107 15737316083094640046 11377469 6 15897480851201235501 11578080 2 14674455370355672465 11607047 403 15096099503763235521 13782708 43 14601567979555950318 15001296 14 15310592348116410414 15082195 135 15666378745534224751 15484559 13 15958556540534312440 15950262 2 14134085984418498280 15968369 26 14801113788263339191 19319366 153 15021797947789327317 20775438 99 15162534293693903638 23522609 53 16684777356509788197 3388396 114 16679705124602867176 4015057 19 16100981581701163143 4046055 25 15605017136044029118 44280117 145 15321575111626103379 44344687 77 16678016403507018519 45266715 3 16028924133381503912 57527358 35 15618288533681515617 6004065 56 15669754306292344001 6695519 79 16094522153115283247 6700243 42 16261720376408774784 70251023 43 15742656290948242093 9831232 110 15382363974241260630 > 841.52 17.35 8.87 2.45 52.31 10.08 0.07 -22.58 9.19 -12.68 -2.42 -2.03 0.28 -2.45 > 1820.602 > 457.4 > 2 5 10 $$$$