69797426 -OEChem-05082416093D 61 64 0 1 0 0 0 0 0999 V2000 7.4490 -3.4691 0.4462 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.9791 -0.4541 -2.7874 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.0771 -2.6880 1.6410 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0871 2.1061 -1.5382 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5219 2.9748 2.7122 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9804 -0.2819 0.1187 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6801 2.7046 1.3357 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9706 0.1300 -0.9564 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7563 1.5627 0.8976 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9637 -1.3330 -0.1788 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6781 -0.2857 1.5565 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4121 -2.6970 0.2493 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1512 -1.6557 2.0003 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.4783 1.0266 -0.3022 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2906 1.2061 -1.8052 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4482 -3.7938 0.0352 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7444 -1.9618 1.4881 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8254 1.0903 -2.2030 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7838 1.8187 -1.2249 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1925 2.4023 -0.1005 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0523 0.9472 -2.0241 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8568 1.2521 -0.5645 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1283 2.1339 0.2505 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2695 0.6613 -1.6967 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1728 1.0086 -0.1818 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9639 2.3881 1.6003 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0344 -0.7239 -0.6251 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0288 -0.9995 -1.5639 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0964 -1.2970 0.6452 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0848 -1.8484 -1.2323 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1522 -2.1462 0.9766 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1466 -2.4218 0.0377 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8741 2.6433 2.9936 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1853 -1.3729 -1.2506 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9052 -1.1308 0.3499 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5862 -0.0489 2.1273 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9287 0.4796 1.7928 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5216 -2.9536 -0.3366 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1064 -1.6621 3.0958 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5330 1.1662 -0.0324 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9289 1.8279 0.2088 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8909 0.4914 -2.3774 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6536 2.2071 -2.0705 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7419 -3.8647 -1.0164 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0475 -4.7630 0.3518 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3438 -3.6121 0.6397 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0201 -1.2502 1.8973 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4449 -2.9735 1.7813 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6783 -1.9139 0.3968 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7353 1.2459 -3.2845 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4682 0.0800 -1.9684 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7828 3.0810 0.5132 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4619 0.4946 -2.9218 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8133 -0.0244 -2.3403 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8929 0.3016 -1.9553 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3275 -1.1088 1.3898 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8522 -2.0541 -1.9740 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1861 -2.5881 1.9691 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1718 3.1819 3.8982 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5354 2.9613 2.1805 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9848 1.5713 3.1893 H 0 0 0 0 0 0 0 0 0 0 0 0 1 32 1 0 0 0 0 2 28 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 5 26 1 0 0 0 0 5 33 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 14 1 0 0 0 0 7 23 1 0 0 0 0 7 26 2 0 0 0 0 8 25 1 0 0 0 0 8 27 1 0 0 0 0 8 55 1 0 0 0 0 9 25 2 0 0 0 0 9 26 1 0 0 0 0 10 12 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 13 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 16 1 0 0 0 0 12 38 1 0 0 0 0 13 17 1 0 0 0 0 13 39 1 0 0 0 0 14 15 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 18 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 23 1 0 0 0 0 20 52 1 0 0 0 0 21 24 2 0 0 0 0 21 53 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 24 54 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 29 31 2 0 0 0 0 29 56 1 0 0 0 0 30 32 2 0 0 0 0 30 57 1 0 0 0 0 31 32 1 0 0 0 0 31 58 1 0 0 0 0 33 59 1 0 0 0 0 33 60 1 0 0 0 0 33 61 1 0 0 0 0 M END > 69797426 > 1.4 > 1 44 62 2 61 45 55 42 29 24 47 56 7 14 34 72 69 22 58 26 18 20 67 15 13 48 9 64 30 46 35 40 65 77 68 75 74 66 3 63 49 70 21 4 73 32 33 11 19 57 54 23 78 12 79 31 71 51 50 39 52 36 5 16 76 38 6 41 10 60 43 17 25 53 59 28 37 8 27 > 36 1 -0.18 10 0.27 11 0.27 12 0.28 13 0.28 14 0.27 18 0.28 19 0.08 2 -0.19 20 -0.15 21 -0.15 23 0.31 24 -0.15 25 0.41 26 0.7 27 0.1 28 0.19 29 -0.15 3 -0.56 30 -0.15 31 -0.15 32 0.18 33 0.28 4 -0.36 5 -0.36 52 0.15 53 0.15 54 0.15 55 0.4 56 0.15 57 0.15 58 0.15 6 -0.81 7 -0.62 8 -0.6 9 -0.62 > 9.2 > 10 1 3 acceptor 1 4 acceptor 1 6 cation 1 8 donor 3 7 9 26 cation 3 8 9 25 cation 6 19 20 21 22 23 24 rings 6 27 28 29 30 31 32 rings 6 3 6 10 11 12 13 rings 6 7 9 22 23 25 26 rings > 33 > 0 > 2 > 0 > 0 > 0 > 1 > 3 > 0429063200000001 > 105.3489 > 50.919 > 105312 117 10881700021552592112 11135609 99 18189332382554196318 11621639 307 13479406115837226103 11763389 116 18337955558759684886 12422481 6 16128103247386363604 12559416 39 17757536831248321931 1361 87 18337386050532263231 13690498 29 17095525072341460957 13782708 43 18410011048141279031 14910302 57 18261103115314233617 14950920 106 17846509170654145211 14951699 99 12175615188092123618 15021287 119 17131829850261599421 15082195 135 16806473421217485646 15183329 4 17022625264495814554 15530120 55 17168441427156448862 16112460 7 17561073739880042790 18603816 31 18116444656487523433 19841028 212 17844235441023167351 21796203 349 17704074010602061664 23559900 14 18259702311224845517 244849 19 18340473556218741185 392239 28 13614524030701787315 42626532 9 18408329878131531393 437795 51 18129947896823642672 437815 12 18342461413286070370 44880168 125 18187370948151188379 484985 159 18338242566370489137 508706 21 17894627102463569347 563151 74 17273124924419797776 58902169 19 16443919245551432510 6371380 46 18267860589383463341 7918774 8 18201730509178742046 8863177 126 18411135861516146423 > 636.19 18.51 4.36 2.53 3.8 1.81 -0.53 21.38 1.04 -0.16 -2.13 0.99 -1.57 4.51 > 1350.105 > 358.3 > 2 5 10 $$$$