317024 -OEChem-03242320363D 50 54 0 1 0 0 0 0 0999 V2000 5.2114 -2.3536 0.3469 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.2456 -2.0534 -0.7101 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.7680 -0.6990 -1.0209 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0291 -2.1029 -1.8633 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7333 -3.0532 0.6407 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6109 1.9494 -1.8194 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5525 -1.0114 2.5736 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1712 2.3168 0.2488 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2677 0.6235 0.6045 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7259 0.2057 -0.5645 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5294 1.1375 -0.4823 N 0 0 1 0 0 0 0 0 0 0 0 0 -3.7015 0.4990 1.1951 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1601 -1.2373 -0.7535 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3766 0.1744 -1.1213 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0567 -0.9957 0.2061 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6901 -1.6493 0.4641 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5852 -0.9282 -0.4165 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0461 0.7996 -0.2171 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7232 1.1014 -0.9382 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7468 -0.5011 1.4725 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 0.4587 -0.2657 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4966 2.5556 -0.7517 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6421 -1.8050 -0.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0275 1.9604 -0.4091 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9699 0.9818 0.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4813 1.0693 2.2858 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8848 -1.2743 0.1120 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0476 0.1094 0.2660 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6194 2.7502 1.5324 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1394 0.9716 -0.4668 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4228 0.3463 -2.2046 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2501 -1.2261 1.3777 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9175 -2.1850 -2.0695 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3652 -3.2364 1.3566 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0957 2.8056 -1.6339 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8545 3.1307 0.1075 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5220 2.9018 -0.9363 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4943 -2.8742 -0.3437 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6192 2.8891 0.0071 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2266 2.1560 -1.4700 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9900 1.7747 0.0806 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4252 2.1597 2.2404 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0969 0.7447 3.2564 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5187 0.7366 2.1929 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6965 2.9375 1.5089 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3722 2.0359 2.3257 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1188 3.6961 1.7601 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7178 1.7958 -1.0506 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3277 0.1130 -1.1187 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0912 1.2999 -0.0402 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 3 1 0 0 0 0 2 15 1 0 0 0 0 3 18 1 0 0 0 0 4 13 1 0 0 0 0 4 33 1 0 0 0 0 5 16 1 0 0 0 0 5 34 1 0 0 0 0 6 19 2 0 0 0 0 7 20 2 0 0 0 0 8 25 1 0 0 0 0 8 29 1 0 0 0 0 9 28 1 0 0 0 0 9 30 1 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 10 19 1 0 0 0 0 11 14 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 12 18 1 0 0 0 0 12 20 1 0 0 0 0 12 26 1 0 0 0 0 13 14 1 0 0 0 0 13 16 1 0 0 0 0 13 17 1 0 0 0 0 14 31 1 0 0 0 0 15 16 1 0 0 0 0 15 20 1 0 0 0 0 16 32 1 0 0 0 0 17 21 1 0 0 0 0 17 23 2 0 0 0 0 18 19 1 0 0 0 0 18 24 1 0 0 0 0 21 25 2 0 0 0 0 22 35 1 0 0 0 0 22 36 1 0 0 0 0 22 37 1 0 0 0 0 23 27 1 0 0 0 0 23 38 1 0 0 0 0 24 39 1 0 0 0 0 24 40 1 0 0 0 0 24 41 1 0 0 0 0 25 28 1 0 0 0 0 26 42 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 27 28 2 0 0 0 0 29 45 1 0 0 0 0 29 46 1 0 0 0 0 29 47 1 0 0 0 0 30 48 1 0 0 0 0 30 49 1 0 0 0 0 30 50 1 0 0 0 0 M END > 317024 > 0.8 > 1 7 9 4 12 6 2 3 8 11 5 10 > 32 1 -0.18 10 -0.66 11 -0.84 12 -0.66 13 0.42 14 0.67 15 0.59 16 0.28 17 -0.14 18 0.59 19 0.57 2 -0.23 20 0.57 21 0.1 22 0.37 23 -0.15 25 0.08 26 0.3 27 0.18 28 0.08 29 0.28 3 -0.23 30 0.28 33 0.4 34 0.4 38 0.15 4 -0.68 5 -0.68 6 -0.57 7 -0.57 8 -0.36 9 -0.36 > 3 > 13 1 11 cation 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 5 10 13 14 15 16 rings 5 11 13 14 17 21 rings 6 17 21 23 25 27 28 rings 8 2 3 10 12 15 18 19 20 rings > 30 > 0 > 5 > 0 > 0 > 0 > 1 > 1 > 0004D66000000001 > 142.2636 > 66.543 > 10366900 7 18187359969481413664 10863032 1 18272649082232210351 11045977 3 18187086109439514242 11370993 144 18336552633371403640 11552529 35 18058727060218054679 11578080 2 17057499707807978146 11640471 11 16773529771720495571 12107183 9 17984991388335043058 12166972 35 18059854008144182705 12236239 1 17632571622322352893 12633257 1 18341335500393949690 12788726 201 18265328413740575448 13140716 1 18411698776956906911 13224815 77 18202004330238738319 13402501 40 18262234421973160724 13583140 156 18335986462224301890 14178342 30 17975969084118054658 14739800 52 16987700468057225080 14790565 3 17975701898782933164 15196674 1 18409725145374974654 15788980 27 18260831470911060558 1601671 61 18413111676022990684 16945 1 18116725212077520439 17349148 13 17418091022726220630 1813 80 16370728123707469958 21033648 144 18342726451312254044 21033648 29 18261379036297421884 21033650 10 14979687575905809002 21421861 104 17823121355920154034 23184049 59 18413111636714020886 23557571 272 11887956561817631770 23559900 14 18336258016037548636 2838139 119 18270110194458194125 335352 9 18338511929196683518 3380486 145 18336274513307307465 350125 39 18270398407626253159 474 4 18060140916396680931 508706 21 17967810548641122025 5104073 3 18411979173949756282 5265222 85 17822592525124154390 6086070 43 18060412530508463504 6328613 192 18338805627972558756 9709674 26 18261390100016722638 > 576.8 11.45 2.9 1.58 6.66 0.07 0.7 2.49 1.6 1.28 0.04 -1.85 0.21 0.31 > 1244.444 > 326.2 > 2 5 10 $$$$