44502277 -OEChem-04262423543D 88 90 0 1 0 0 0 0 0999 V2000 0.6909 -1.0818 4.0208 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6928 0.9176 0.2508 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6830 2.1996 -3.6243 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7350 -3.2355 -1.5392 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5243 0.2454 -2.8988 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1371 -0.9953 4.1065 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0666 -2.3675 3.7687 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1621 -0.9035 -1.3835 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1185 0.0829 2.8764 N 0 0 1 0 0 0 0 0 0 0 0 0 -1.7579 -2.3911 -5.6624 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5258 -1.5020 0.4784 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2889 -0.2141 0.8925 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1364 -1.5191 -1.0242 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2753 -0.0248 2.4128 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3761 -2.7461 0.7841 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2850 -1.1223 -0.4758 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4539 2.1202 0.3765 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2544 2.9712 -0.8727 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4375 -0.2549 -2.6031 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2028 3.3925 -1.0633 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3381 -2.0124 -1.1323 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4365 4.2112 -2.3395 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8812 0.2146 -0.0545 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0548 3.4856 -3.6448 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3771 -0.1452 -3.6289 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5444 1.4967 3.0723 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0001 1.1197 -4.1169 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0362 -0.4708 5.5489 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1843 -1.3114 -4.1620 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5700 4.2823 -4.8425 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9907 1.1948 -5.1001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1719 -1.2194 -5.1393 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2226 -0.8862 5.9835 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7777 0.4276 6.3162 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5794 0.0303 -5.6005 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7397 -0.4032 7.1855 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2605 0.9107 7.5181 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9981 0.4952 7.9529 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7858 -2.3073 -6.6810 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3338 -3.6955 -5.1934 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5512 1.0115 9.2381 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3432 -1.6050 1.1156 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3260 -0.3004 0.5428 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0500 -2.5584 -1.3646 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9432 -1.0628 -1.6056 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7917 -0.8569 2.8986 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8418 0.8675 2.7013 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2763 -2.7664 0.1598 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6964 -2.7870 1.8277 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8068 -3.6601 0.5822 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9855 -1.6657 0.4145 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1474 2.6764 1.2655 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5232 1.8948 0.4676 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8912 3.8612 -0.8136 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5854 2.3838 -1.7356 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8534 2.5116 -1.0765 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5181 3.9941 -0.2017 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1301 -2.2484 -0.4125 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8141 -1.5593 -2.0057 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5053 4.4615 -2.3656 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1095 5.1604 -2.2759 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1057 0.8996 0.2999 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5800 0.0593 0.7760 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4493 0.7207 -0.8386 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0380 3.4098 -3.6877 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7514 1.9638 2.1083 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2055 2.0742 3.6194 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4871 1.5434 3.6250 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1758 -2.2682 -3.7968 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6620 4.3692 -4.8138 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3260 3.7846 -5.7857 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1391 5.2881 -4.8621 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3134 2.1439 -5.5160 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4366 -3.7832 -1.9307 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8188 -1.5816 5.3998 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7595 0.7654 5.9978 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3419 0.1529 -6.3638 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7212 -0.7346 7.5140 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8482 1.6091 8.1079 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6622 -1.7609 -6.3149 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4052 -1.8257 -7.5886 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1409 -3.2997 -6.9806 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5168 -3.8091 -4.1189 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8849 -4.5026 -5.6890 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2727 -3.8671 -5.4061 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2587 0.3550 10.0636 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1861 2.0228 9.4475 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6446 1.0668 9.2039 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 7 2 0 0 0 0 1 9 1 0 0 0 0 1 28 1 0 0 0 0 2 12 1 0 0 0 0 2 17 1 0 0 0 0 3 24 1 0 0 0 0 3 27 1 0 0 0 0 4 21 1 0 0 0 0 4 74 1 0 0 0 0 5 19 2 0 0 0 0 8 13 1 0 0 0 0 8 16 1 0 0 0 0 8 19 1 0 0 0 0 9 14 1 0 0 0 0 9 26 1 0 0 0 0 10 32 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 15 1 0 0 0 0 11 42 1 0 0 0 0 12 14 1 0 0 0 0 12 43 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 15 50 1 0 0 0 0 16 21 1 0 0 0 0 16 23 1 0 0 0 0 16 51 1 0 0 0 0 17 18 1 0 0 0 0 17 52 1 0 0 0 0 17 53 1 0 0 0 0 18 20 1 0 0 0 0 18 54 1 0 0 0 0 18 55 1 0 0 0 0 19 25 1 0 0 0 0 20 22 1 0 0 0 0 20 56 1 0 0 0 0 20 57 1 0 0 0 0 21 58 1 0 0 0 0 21 59 1 0 0 0 0 22 24 1 0 0 0 0 22 60 1 0 0 0 0 22 61 1 0 0 0 0 23 62 1 0 0 0 0 23 63 1 0 0 0 0 23 64 1 0 0 0 0 24 30 1 0 0 0 0 24 65 1 0 0 0 0 25 27 2 0 0 0 0 25 29 1 0 0 0 0 26 66 1 0 0 0 0 26 67 1 0 0 0 0 26 68 1 0 0 0 0 27 31 1 0 0 0 0 28 33 2 0 0 0 0 28 34 1 0 0 0 0 29 32 2 0 0 0 0 29 69 1 0 0 0 0 30 70 1 0 0 0 0 30 71 1 0 0 0 0 30 72 1 0 0 0 0 31 35 2 0 0 0 0 31 73 1 0 0 0 0 32 35 1 0 0 0 0 33 36 1 0 0 0 0 33 75 1 0 0 0 0 34 37 2 0 0 0 0 34 76 1 0 0 0 0 35 77 1 0 0 0 0 36 38 2 0 0 0 0 36 78 1 0 0 0 0 37 38 1 0 0 0 0 37 79 1 0 0 0 0 38 41 1 0 0 0 0 39 80 1 0 0 0 0 39 81 1 0 0 0 0 39 82 1 0 0 0 0 40 83 1 0 0 0 0 40 84 1 0 0 0 0 40 85 1 0 0 0 0 41 86 1 0 0 0 0 41 87 1 0 0 0 0 41 88 1 0 0 0 0 M END > 44502277 > 1 > 2 9 72 109 103 38 99 36 105 54 111 67 74 49 95 104 11 19 34 27 53 71 89 101 68 69 13 51 87 21 12 66 41 112 77 23 114 108 46 113 39 64 102 44 45 79 80 63 96 78 55 58 48 31 60 29 10 50 82 107 86 28 93 62 97 73 17 100 76 84 57 8 61 14 26 106 42 98 83 22 56 52 6 40 91 15 90 47 30 110 65 37 94 85 4 81 32 16 92 75 33 115 3 88 59 24 43 18 70 35 25 1 7 5 20 > 42 1 1.45 10 -0.84 12 0.28 13 0.3 14 0.36 16 0.3 17 0.28 19 0.54 2 -0.56 21 0.28 24 0.28 25 0.09 26 0.36 27 0.08 28 -0.01 29 -0.15 3 -0.36 31 -0.15 32 0.1 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 -0.14 39 0.37 4 -0.68 40 0.37 41 0.14 5 -0.57 6 -0.65 69 0.15 7 -0.65 73 0.15 74 0.4 75 0.15 76 0.15 77 0.15 78 0.15 79 0.15 8 -0.66 9 -0.85 > 9.2 > 10 1 10 cation 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 1 7 acceptor 6 25 27 29 31 32 35 rings 6 28 33 34 36 37 38 rings > 41 > 4 > 0 > 0 > 0 > 0 > 1 > 1 > 02A70D0500000002 > 132.733 > 50.772 > 10290309 65 15681864353547353114 10369192 42 15396459846336750622 11007060 377 14455748466941961702 11756154 5 15595163412047227927 12422481 6 15759005062337501230 12522641 33 11015103007420954175 13726171 33 15682708744175944049 13782708 43 14578487684532800043 14068700 675 15443460399343554727 14856354 85 15812464279890229783 15064986 96 16255522531904069733 15183329 4 14031869219367894027 15276724 80 15458926280229040209 15876981 60 15810497197980177084 16067689 68 14658694871861855779 18608769 82 15814433526927380675 21756936 100 15312555937901234358 21814621 53 15894095300022280875 23559900 14 12377375902269900507 249057 25 15226452989341222778 392239 28 16243693788370494861 469060 322 15013931659674082736 > 797.45 19.36 4.31 2.6 35.95 3.09 -1.78 -1.24 11.87 -8.55 0.33 -1.48 -1.83 2.27 > 1628.771 > 463.2 > 2 5 10 $$$$