44039069 -OEChem-05082409293D 58 60 0 0 0 0 0 0 0999 V2000 -6.3559 0.2331 0.4062 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.9175 -2.3571 -1.9899 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7997 -1.3714 -2.3310 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4660 -1.8990 2.3672 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4596 -0.9576 1.7385 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1033 1.4683 -0.9143 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6599 2.8765 0.9449 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8159 1.7538 1.0299 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8457 -1.7619 -0.4318 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1224 -1.4670 0.4283 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3440 2.5736 -0.9877 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3967 -1.4531 0.4268 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5116 1.9617 0.5204 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5408 -1.3440 0.8283 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4016 -1.6585 -0.0562 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2535 -1.6329 1.5126 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9165 -1.3650 -0.8648 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1828 1.3473 1.2088 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0588 2.3694 -0.4846 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0388 -1.3582 0.6411 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2931 -1.4566 -1.0702 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6302 -1.7242 1.3071 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2598 -1.8028 -0.5050 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4476 2.1821 1.3952 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2905 1.9450 -0.8567 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9798 1.5219 0.3067 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8376 2.3857 0.8926 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0053 2.1490 -1.3593 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1500 -1.6362 0.0156 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4919 -2.1355 -1.3471 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5259 2.8082 -0.2725 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8661 -1.1885 -3.3943 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8622 -1.9843 2.0856 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7104 2.9782 -1.1905 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2977 -2.1312 0.7353 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2384 -1.3349 1.8809 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8636 -1.7079 2.5249 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2396 -1.1719 -1.6870 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9084 0.9748 2.1997 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6518 2.3285 1.3324 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8895 1.7822 2.0444 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6073 2.1957 2.4704 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0608 1.7767 -1.5957 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6104 2.5475 1.6309 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1544 2.1309 -2.4346 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2097 -1.6994 -0.2088 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4139 -2.1243 -1.2764 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3757 -2.3589 -1.9278 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4226 2.5451 -2.0022 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4415 -1.1563 -4.3255 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3444 -0.2288 -3.3109 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1754 -2.0346 -3.4770 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3768 -2.1226 3.0422 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2424 -1.0541 1.6500 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0956 -2.8583 1.4681 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6064 3.1969 -0.6031 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5293 3.8059 -1.8821 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8722 2.0566 -1.7568 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 18 1 0 0 0 0 2 23 1 0 0 0 0 2 30 1 0 0 0 0 3 21 1 0 0 0 0 3 32 1 0 0 0 0 4 22 1 0 0 0 0 4 33 1 0 0 0 0 5 20 2 0 0 0 0 6 26 2 0 0 0 0 7 31 2 0 0 0 0 8 13 1 0 0 0 0 8 26 1 0 0 0 0 8 41 1 0 0 0 0 9 20 1 0 0 0 0 9 23 1 0 0 0 0 9 47 1 0 0 0 0 10 15 1 0 0 0 0 10 23 2 0 0 0 0 11 19 1 0 0 0 0 11 31 1 0 0 0 0 11 49 1 0 0 0 0 12 16 2 0 0 0 0 12 17 1 0 0 0 0 12 20 1 0 0 0 0 13 24 2 0 0 0 0 13 25 1 0 0 0 0 14 15 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 30 2 0 0 0 0 16 22 1 0 0 0 0 16 37 1 0 0 0 0 17 21 2 0 0 0 0 17 38 1 0 0 0 0 18 26 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 19 27 2 0 0 0 0 19 28 1 0 0 0 0 21 29 1 0 0 0 0 22 29 2 0 0 0 0 24 27 1 0 0 0 0 24 42 1 0 0 0 0 25 28 2 0 0 0 0 25 43 1 0 0 0 0 27 44 1 0 0 0 0 28 45 1 0 0 0 0 29 46 1 0 0 0 0 30 48 1 0 0 0 0 31 34 1 0 0 0 0 32 50 1 0 0 0 0 32 51 1 0 0 0 0 32 52 1 0 0 0 0 33 53 1 0 0 0 0 33 54 1 0 0 0 0 33 55 1 0 0 0 0 34 56 1 0 0 0 0 34 57 1 0 0 0 0 34 58 1 0 0 0 0 M END > 44039069 > 1.4 > 1 112 107 86 29 103 115 22 58 74 8 2 96 57 38 62 76 106 51 21 31 24 53 97 19 32 35 40 4 14 54 110 16 59 46 18 118 60 73 27 67 7 72 108 45 10 95 65 3 28 113 61 98 33 52 92 82 56 93 49 101 83 25 68 121 87 91 80 30 66 44 117 50 94 26 70 12 84 89 100 104 63 69 42 20 123 99 17 71 11 116 88 5 13 48 15 79 34 105 119 36 75 77 6 120 122 102 64 47 9 111 41 85 23 81 114 109 90 55 43 39 37 78 > 45 1 -0.46 10 -0.57 11 -0.55 12 0.09 13 0.12 14 0.41 15 0.05 16 -0.15 17 -0.15 18 0.29 19 0.12 2 -0.08 20 0.54 21 0.08 22 0.08 23 0.44 24 -0.15 25 -0.15 26 0.57 27 -0.15 28 -0.15 29 -0.15 3 -0.36 30 -0.11 31 0.57 32 0.28 33 0.28 34 0.06 37 0.15 38 0.15 4 -0.36 41 0.37 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.37 48 0.15 49 0.37 5 -0.57 6 -0.57 7 -0.57 8 -0.55 9 -0.49 > 13 > 11 1 11 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 donor 1 9 donor 5 2 10 15 23 30 rings 6 12 16 17 21 22 29 rings 6 13 19 24 25 27 28 rings > 34 > 0 > 0 > 0 > 0 > 0 > 1 > 12 > 029FFB9D00000001 > 103.9477 > 55.824 > 1100329 8 18339643343730627673 11513181 2 17988086698145455015 11578080 2 17387146461974105258 12166972 35 17313103004287456970 12422481 6 18268971198694451728 12467345 10 18341621442463728197 13111901 25 18410006659460149848 131258 38 17749102267197786618 13140716 1 18410291398316339777 15001296 14 18410863170191031497 15484559 13 17111538131828595621 16112460 7 18271542931001830841 18336668 15 18335975390104522329 20691752 17 17749105612396547373 20905425 154 18268429212560628972 21360443 120 17896605179690308100 21421861 104 18411139177141247424 23559900 14 17774734043187379310 23566358 2 18341054102858649269 3411729 13 18339646762482669932 460360 51 18041264522388569989 581034 39 17274246387747061318 5895379 119 18059303058556038000 59755656 215 18269002053454831701 > 658.13 12.34 4.14 2.22 6.23 2.2 0.82 -3.11 -2.5 -2.63 0.4 -2.59 -1.22 -2.44 > 1371.804 > 375.2 > 2 5 10 $$$$