44457427 -OEChem-05142410163D 75 78 0 1 0 0 0 0 0999 V2000 -4.1858 0.8387 -1.3709 P 0 0 1 0 0 0 0 0 0 0 0 0 -1.3179 -2.7023 -1.3533 P 0 0 2 0 0 0 0 0 0 0 0 0 -5.2837 -0.6416 0.9195 P 0 0 1 0 0 0 0 0 0 0 0 0 -3.5286 -2.9708 0.5695 P 0 0 1 0 0 0 0 0 0 0 0 0 -0.3048 2.5344 -0.4794 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8234 0.2681 -1.3651 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2079 5.5170 -0.2103 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5086 1.4797 -4.0206 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3465 4.6581 2.3298 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7687 0.0841 -3.4023 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8554 1.7586 -1.4022 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4516 -1.3631 -1.6257 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6365 2.2791 2.3781 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7706 0.6460 -0.2855 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1853 0.2400 0.1300 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5877 -2.1970 -0.4906 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3979 1.9089 -1.3290 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4450 -3.5346 -0.2750 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2909 -0.1950 -2.4538 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6830 -3.4777 -2.5858 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0457 -1.9047 3.4776 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2103 -2.9220 2.5777 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9224 -2.1572 0.4919 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7936 -0.5685 2.4582 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8778 -4.3647 -0.1705 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7125 -0.2467 0.6892 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9591 -3.1115 1.9502 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5955 1.6000 1.4657 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7894 -0.5839 -0.4302 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8427 0.1960 2.9245 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4896 -1.1312 1.1396 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1185 4.5878 0.3764 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3518 0.1054 -3.6685 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4433 3.8301 1.5007 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5436 -0.3699 -2.8647 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3816 3.4839 -0.6389 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2221 0.0074 -2.6523 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4007 2.8229 0.7385 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2536 0.2168 -1.4941 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6973 2.7532 -0.4060 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5745 -1.3700 -2.6032 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7538 1.4266 2.2605 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0641 -0.2848 0.1071 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3538 0.5869 1.3886 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0557 -1.6531 0.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2555 -0.5807 2.0278 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4744 -2.4508 1.0568 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9242 -0.8413 2.8772 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7952 -2.2068 1.6710 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0066 5.1405 0.6954 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1920 -0.4629 -4.5892 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2003 3.3374 2.1226 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5605 -1.4662 -2.8415 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3328 3.8434 -1.6730 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4538 0.7744 -2.8016 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3764 3.2455 0.4695 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6371 1.2410 -1.4104 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5258 3.4651 -0.4822 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7386 2.2892 0.5822 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2874 -2.1615 -2.3584 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1272 -1.6036 -3.5753 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6698 5.9500 -0.9486 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7056 1.7509 -4.4975 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7999 4.0837 2.9700 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4742 -0.1873 -2.7908 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2214 0.7537 0.7679 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0860 -1.8473 -0.3612 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6677 0.0493 3.4993 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4028 -0.9346 1.5398 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0121 -1.3471 1.9404 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8742 -3.2750 1.4220 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3214 1.5808 -1.3700 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7148 -4.4510 -0.0525 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3523 -0.9753 3.1543 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3834 -5.0483 0.3185 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 15 1 0 0 0 0 1 17 1 0 0 0 0 1 19 2 0 0 0 0 2 12 1 0 0 0 0 2 16 1 0 0 0 0 2 18 1 0 0 0 0 2 20 2 0 0 0 0 3 15 1 0 0 0 0 3 23 1 0 0 0 0 3 24 1 0 0 0 0 3 26 2 0 0 0 0 4 16 1 0 0 0 0 4 23 1 0 0 0 0 4 25 1 0 0 0 0 4 27 2 0 0 0 0 5 36 1 0 0 0 0 5 38 1 0 0 0 0 6 37 1 0 0 0 0 6 39 1 0 0 0 0 7 32 1 0 0 0 0 7 62 1 0 0 0 0 8 33 1 0 0 0 0 8 63 1 0 0 0 0 9 34 1 0 0 0 0 9 64 1 0 0 0 0 10 35 1 0 0 0 0 10 65 1 0 0 0 0 11 40 1 0 0 0 0 12 41 1 0 0 0 0 13 42 2 0 0 0 0 14 43 2 0 0 0 0 17 72 1 0 0 0 0 18 73 1 0 0 0 0 21 48 2 0 0 0 0 22 49 2 0 0 0 0 24 74 1 0 0 0 0 25 75 1 0 0 0 0 28 38 1 0 0 0 0 28 42 1 0 0 0 0 28 44 1 0 0 0 0 29 39 1 0 0 0 0 29 43 1 0 0 0 0 29 45 1 0 0 0 0 30 42 1 0 0 0 0 30 48 1 0 0 0 0 30 68 1 0 0 0 0 31 43 1 0 0 0 0 31 49 1 0 0 0 0 31 69 1 0 0 0 0 32 34 1 0 0 0 0 32 36 1 0 0 0 0 32 50 1 0 0 0 0 33 35 1 0 0 0 0 33 37 1 0 0 0 0 33 51 1 0 0 0 0 34 38 1 0 0 0 0 34 52 1 0 0 0 0 35 39 1 0 0 0 0 35 53 1 0 0 0 0 36 40 1 0 0 0 0 36 54 1 0 0 0 0 37 41 1 0 0 0 0 37 55 1 0 0 0 0 38 56 1 0 0 0 0 39 57 1 0 0 0 0 40 58 1 0 0 0 0 40 59 1 0 0 0 0 41 60 1 0 0 0 0 41 61 1 0 0 0 0 44 46 2 0 0 0 0 44 66 1 0 0 0 0 45 47 2 0 0 0 0 45 67 1 0 0 0 0 46 48 1 0 0 0 0 46 70 1 0 0 0 0 47 49 1 0 0 0 0 47 71 1 0 0 0 0 M END > 44457427 > 2 > 1 66 138 148 4 113 145 20 115 18 88 13 131 144 2 68 92 5 111 130 25 89 143 19 47 99 140 98 32 74 41 17 116 64 107 129 57 109 51 117 12 91 132 34 95 136 120 123 40 105 118 73 83 101 139 60 104 97 128 35 135 114 3 80 48 147 36 125 46 146 10 86 103 50 65 63 54 43 108 42 124 112 126 31 58 106 26 22 93 134 56 90 53 119 85 142 102 49 55 16 61 87 137 6 96 84 23 72 69 52 33 127 7 38 100 82 141 8 78 70 15 75 37 77 110 59 9 122 76 121 94 62 81 39 27 71 67 14 24 45 29 133 30 44 28 11 79 21 > 63 1 1.51 10 -0.68 11 -0.55 12 -0.55 13 -0.57 14 -0.57 15 -0.54 16 -0.54 17 -0.77 18 -0.77 19 -0.7 2 1.51 20 -0.7 21 -0.57 22 -0.57 23 -0.54 24 -0.77 25 -0.77 26 -0.7 27 -0.7 28 -0.47 29 -0.47 3 1.51 30 -0.49 31 -0.49 32 0.28 33 0.28 34 0.28 35 0.28 36 0.28 37 0.28 38 0.58 39 0.58 4 1.51 40 0.28 41 0.28 42 0.69 43 0.69 44 -0.04 45 -0.04 46 -0.14 47 -0.14 48 0.62 49 0.62 5 -0.56 6 -0.56 62 0.4 63 0.4 64 0.4 65 0.4 66 0.15 67 0.15 68 0.37 69 0.37 7 -0.68 70 0.15 71 0.15 72 0.5 73 0.5 74 0.5 75 0.5 8 -0.68 9 -0.68 > 16 > 28 1 10 acceptor 1 10 donor 1 13 acceptor 1 14 acceptor 1 17 acceptor 1 18 acceptor 1 19 acceptor 1 20 acceptor 1 21 acceptor 1 22 acceptor 1 24 acceptor 1 25 acceptor 1 26 acceptor 1 27 acceptor 1 30 donor 1 31 donor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 7 donor 1 8 acceptor 1 8 donor 1 9 acceptor 1 9 donor 5 5 32 34 36 38 rings 5 6 33 35 37 39 rings 6 28 30 42 44 46 48 rings 6 29 31 43 45 47 49 rings > 49 > 8 > 0 > 0 > 0 > 0 > 1 > 6 > 02A65DD300000001 > 35.3103 > 142.221 > 10838868 49 18338220579568172866 10974685 15 17838066901095905108 11421498 54 18186525427213410482 11828532 37 18338499916447372247 12156800 1 18196386822369325114 12422481 6 17417800764683613176 12467345 10 17749108850923344295 12788726 201 18263385640664519422 15001296 14 16153994668099726595 15721738 202 16443068292518533817 20600515 1 17630913644497336046 20764821 26 18199448004501458823 3493558 16 18043531607832878714 469060 322 17911840969944124165 5081480 168 18059866103278477173 550186 83 18199771252504442714 57527358 35 16805903818048466405 > 868.88 10.93 5.63 3.97 2.53 4.37 1.43 -6.17 -0.41 3.94 -1.65 -3.71 -0.55 -0.47 > 1772.116 > 504.8 > 2 5 10 $$$$