60189724 -OEChem-04192418013D 78 83 0 1 0 0 0 0 0999 V2000 0.6132 7.9309 -2.3692 F 0 0 0 0 0 0 0 0 0 0 0 0 3.5748 2.4184 2.8356 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5657 2.6338 1.2421 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2077 -3.1292 0.7039 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3380 -5.2785 -1.6983 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1317 -1.4844 -0.2855 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2371 1.1800 1.3168 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3725 -1.8827 0.0423 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0839 -1.0058 0.3071 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5537 3.4576 0.7716 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5550 -1.0394 -0.2615 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.0842 -0.1006 -0.1685 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4241 -1.1417 0.6758 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8936 -1.4317 0.4075 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3655 0.0482 1.6970 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3180 -2.3457 1.3305 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2616 -0.7359 -0.6578 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8728 -0.4894 0.6719 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6956 0.8895 1.2271 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4312 -2.9244 0.4562 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7842 -0.6747 -0.5493 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5540 -2.5654 -0.1705 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9211 -2.2693 -0.2097 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3625 1.0412 2.5940 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6472 2.4524 1.1116 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1362 -3.8148 -0.6770 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3549 -0.3129 0.3716 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7639 -2.0954 0.2001 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8796 -3.1572 -0.7129 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0829 -4.7132 -1.1837 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4351 -4.3879 -1.1989 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3133 4.6008 -0.0306 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9695 -0.9420 -0.2480 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3412 5.5125 -0.2717 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0488 4.8143 -0.5796 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7089 -4.8860 -1.6861 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8664 -1.9739 -0.3318 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7826 0.2001 -0.1482 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1046 6.6376 -1.0613 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1879 5.9394 -1.3691 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7378 -3.4325 -0.4567 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3627 1.6065 -0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8401 6.8511 -1.6100 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6666 0.3845 1.8366 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7110 -0.2844 2.6852 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3760 -3.1467 1.6098 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7850 -2.0281 2.2730 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1164 0.2281 -1.0204 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0023 -1.4630 -1.4402 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1331 1.5928 0.5110 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0324 -3.3810 -0.4551 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9476 -3.7173 1.0067 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0876 0.1811 0.0632 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2203 -0.5350 -1.5451 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3352 0.5477 2.6554 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7393 0.6385 3.3997 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0892 -4.0964 -0.6810 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9212 -0.5210 -0.5402 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2093 0.7662 0.4332 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8972 -0.6790 1.2468 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9188 -2.8548 -0.7015 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7487 -5.6737 -1.5687 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5105 3.3633 1.0977 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9887 2.4971 3.7119 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1045 -0.1409 -0.4012 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3311 5.3577 0.1499 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7805 4.1299 -0.4503 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8841 -4.0115 -2.3219 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0779 -4.7397 -0.6651 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2846 -5.7121 -2.1165 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9046 7.3476 -1.2494 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1703 6.1038 -1.8019 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6013 -3.8985 0.5233 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6446 -3.8621 -0.8968 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9072 -3.7092 -1.1125 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6991 1.7369 0.8341 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2170 2.2788 0.1056 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8230 1.9233 -0.9254 H 0 0 0 0 0 0 0 0 0 0 0 0 1 43 1 0 0 0 0 2 24 1 0 0 0 0 2 64 1 0 0 0 0 3 25 2 0 0 0 0 4 28 2 0 0 0 0 5 31 1 0 0 0 0 5 36 1 0 0 0 0 6 12 1 0 0 0 0 6 37 1 0 0 0 0 7 15 1 0 0 0 0 7 19 1 0 0 0 0 7 25 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 8 28 1 0 0 0 0 9 18 1 0 0 0 0 9 23 1 0 0 0 0 9 27 1 0 0 0 0 10 25 1 0 0 0 0 10 32 1 0 0 0 0 10 63 1 0 0 0 0 11 28 1 0 0 0 0 11 33 1 0 0 0 0 11 65 1 0 0 0 0 12 38 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 17 1 0 0 0 0 14 18 2 0 0 0 0 14 22 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 20 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 21 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 19 1 0 0 0 0 19 24 1 0 0 0 0 19 50 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 22 23 2 0 0 0 0 22 26 1 0 0 0 0 23 29 1 0 0 0 0 24 55 1 0 0 0 0 24 56 1 0 0 0 0 26 30 2 0 0 0 0 26 57 1 0 0 0 0 27 58 1 0 0 0 0 27 59 1 0 0 0 0 27 60 1 0 0 0 0 29 31 2 0 0 0 0 29 61 1 0 0 0 0 30 31 1 0 0 0 0 30 62 1 0 0 0 0 32 34 2 0 0 0 0 32 35 1 0 0 0 0 33 37 2 0 0 0 0 33 38 1 0 0 0 0 34 39 1 0 0 0 0 34 66 1 0 0 0 0 35 40 2 0 0 0 0 35 67 1 0 0 0 0 36 68 1 0 0 0 0 36 69 1 0 0 0 0 36 70 1 0 0 0 0 37 41 1 0 0 0 0 38 42 1 0 0 0 0 39 43 2 0 0 0 0 39 71 1 0 0 0 0 40 43 1 0 0 0 0 40 72 1 0 0 0 0 41 73 1 0 0 0 0 41 74 1 0 0 0 0 41 75 1 0 0 0 0 42 76 1 0 0 0 0 42 77 1 0 0 0 0 42 78 1 0 0 0 0 M END > 60189724 > 1.2 > 1 60 43 38 67 76 8 81 53 68 36 5 28 78 63 27 9 14 57 66 72 25 50 80 22 75 70 49 11 19 74 13 21 64 65 44 31 46 52 10 23 55 69 7 51 20 48 73 41 35 12 39 4 40 18 42 6 83 29 54 45 34 2 62 33 17 26 59 47 56 82 24 71 77 16 61 37 15 30 58 3 32 79 > 50 1 -0.19 10 -0.55 11 -0.49 12 -0.41 13 0.18 14 -0.18 15 0.3 18 -0.33 19 0.48 2 -0.68 20 0.3 21 0.3 23 -0.15 24 0.28 25 0.69 26 -0.15 27 0.26 28 0.69 29 -0.15 3 -0.57 30 -0.15 31 0.08 32 0.12 33 0.06 34 -0.15 35 -0.15 36 0.28 37 -0.04 38 0.11 39 -0.15 4 -0.57 40 -0.15 41 0.18 42 0.18 43 0.19 5 -0.36 57 0.15 6 -0.02 61 0.15 62 0.15 63 0.37 64 0.4 65 0.37 66 0.15 67 0.15 7 -0.66 71 0.15 72 0.15 8 -0.66 9 0.05 > 9.6 > 15 1 10 donor 1 11 donor 1 12 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 9 cation 5 6 12 33 37 38 rings 5 9 14 18 22 23 rings 6 22 23 26 29 30 31 rings 6 32 34 35 39 40 43 rings 6 7 13 14 15 18 19 rings 6 8 13 16 17 20 21 rings > 43 > 1 > 0 > 0 > 0 > 0 > 1 > 4 > 03966C1C00000001 > 125.0796 > 76.302 > 10010297 198 18125438868262684823 10462674 296 18339081463657339729 10483366 6 18192440873429328836 10985338 8 17831848423673882113 11062273 19 18266743678003641263 11297750 10 18128246793226349154 11386260 185 18338785768127581007 13617811 41 18411990183063953862 13944108 23 18263922327452997733 14725015 67 18268702810811133442 14790565 3 17471855178435203273 14849402 71 18336266846928126445 15082195 135 18338523057303674043 15198563 99 18122914126727800031 15439362 3 17834677471925556536 16988056 13 18409445907933819893 18365409 1 17615137581084672876 21133410 127 17825376643332498605 21365058 113 18410860936707603079 21987440 362 17684652417028766332 23559900 14 18272925051641746283 23576562 1 18341051929906592743 24180151 214 11267432924566451256 24771750 20 17976265960267019317 3103668 31 17977387131657819317 4066623 53 18340774728411005798 4144715 1 18411701015658846019 53794403 172 18118681252407143265 > 818.41 15.83 11.79 1.7 33.58 26.38 -0.51 -24.19 4.04 -12.22 9.29 -2.33 1.39 3.59 > 1785.173 > 448.1 > 2 5 10 $$$$