10189100 -OEChem-03282421413D 78 82 0 0 0 0 0 0 0999 V2000 -5.7657 -4.5250 0.3484 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7551 2.2143 0.6572 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.5779 -1.4864 2.8485 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7947 -2.9147 -1.9968 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3198 -1.1670 -0.0256 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9672 -3.5115 -1.6078 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3997 -2.5310 0.4352 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4512 -0.3331 0.3394 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5464 1.0135 0.2947 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9481 -0.0069 -0.6626 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5327 2.8667 -0.2326 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5628 1.7860 0.1221 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9698 3.6506 -1.4775 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9631 2.3732 0.2842 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3709 4.2348 -1.3125 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3904 3.1590 -0.9516 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1520 2.2479 -0.4420 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5132 1.8587 0.8899 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1586 1.2291 0.6839 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8013 -0.0902 0.5005 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1965 0.8089 0.4040 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7556 -1.1626 0.4729 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1167 -1.8295 1.6435 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3245 -1.5341 -0.7453 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9258 0.5504 0.0578 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5449 0.0358 0.0872 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1080 0.7103 -0.4736 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8056 1.7586 0.3981 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4254 1.6449 0.7251 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2546 -2.5724 -0.7928 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0468 -2.8680 1.5960 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8270 -1.1809 -1.5026 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8298 2.6557 0.7610 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3885 0.5132 -1.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6157 -3.2395 0.3778 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1155 2.4709 0.2399 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3885 1.4154 -0.6279 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1032 -2.4571 -0.7495 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2066 3.4157 0.6215 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3807 -2.1564 3.2356 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9917 -2.2434 -2.3834 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1991 -4.8037 -1.0378 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4787 3.5808 0.6009 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5846 1.0174 -0.6614 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2937 1.2792 1.0546 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2627 4.4649 -1.6764 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9533 2.9931 -2.3563 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6808 1.5671 0.4740 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9832 3.0320 1.1611 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3563 5.0019 -0.5285 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6737 4.7327 -2.2406 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3681 3.6215 -0.7751 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5100 2.4712 -1.7978 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2186 1.3823 -1.1125 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4989 2.9734 -0.9449 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4191 2.7430 1.5331 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1463 1.1531 1.4378 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8304 1.9865 0.3712 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0477 -1.0211 -1.6642 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8720 2.2985 1.3864 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3244 -3.3822 2.5134 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5444 -1.0877 -2.3243 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8268 -1.2033 -1.9436 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6173 3.4799 1.4365 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6150 -0.3069 -1.6751 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3907 1.2797 -1.0284 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2513 4.2449 -0.0914 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0438 3.8240 1.6248 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1789 2.9113 0.6358 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0031 -1.6830 4.1461 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6117 -2.0846 2.4611 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5923 -3.2084 3.4516 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3338 -2.6711 -3.3297 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7786 -2.3768 -1.6346 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7968 -1.1764 -2.5326 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0593 -5.5516 -1.8228 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4808 -4.9979 -0.2356 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2250 -4.8741 -0.6641 H 0 0 0 0 0 0 0 0 0 0 0 0 1 35 1 0 0 0 0 2 19 1 0 0 0 0 2 21 1 0 0 0 0 3 23 1 0 0 0 0 3 40 1 0 0 0 0 4 30 1 0 0 0 0 4 41 1 0 0 0 0 5 26 2 0 0 0 0 6 38 1 0 0 0 0 6 42 1 0 0 0 0 7 38 2 0 0 0 0 8 20 1 0 0 0 0 8 21 2 0 0 0 0 9 21 1 0 0 0 0 9 26 1 0 0 0 0 9 58 1 0 0 0 0 10 25 1 0 0 0 0 10 27 1 0 0 0 0 10 32 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 17 1 0 0 0 0 11 43 1 0 0 0 0 12 14 1 0 0 0 0 12 44 1 0 0 0 0 12 45 1 0 0 0 0 13 15 1 0 0 0 0 13 46 1 0 0 0 0 13 47 1 0 0 0 0 14 16 1 0 0 0 0 14 48 1 0 0 0 0 14 49 1 0 0 0 0 15 16 1 0 0 0 0 15 50 1 0 0 0 0 15 51 1 0 0 0 0 16 52 1 0 0 0 0 16 53 1 0 0 0 0 17 18 1 0 0 0 0 17 54 1 0 0 0 0 17 55 1 0 0 0 0 18 19 1 0 0 0 0 18 56 1 0 0 0 0 18 57 1 0 0 0 0 19 20 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 23 31 2 0 0 0 0 24 30 1 0 0 0 0 24 59 1 0 0 0 0 25 26 1 0 0 0 0 25 29 2 0 0 0 0 27 28 2 0 0 0 0 27 34 1 0 0 0 0 28 29 1 0 0 0 0 28 33 1 0 0 0 0 29 60 1 0 0 0 0 30 35 2 0 0 0 0 31 35 1 0 0 0 0 31 61 1 0 0 0 0 32 38 1 0 0 0 0 32 62 1 0 0 0 0 32 63 1 0 0 0 0 33 36 2 0 0 0 0 33 64 1 0 0 0 0 34 37 2 0 0 0 0 34 65 1 0 0 0 0 36 37 1 0 0 0 0 36 39 1 0 0 0 0 37 66 1 0 0 0 0 39 67 1 0 0 0 0 39 68 1 0 0 0 0 39 69 1 0 0 0 0 40 70 1 0 0 0 0 40 71 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 > 10189100 > 1.2 > 1 61 39 35 62 60 46 10 17 5 16 19 50 55 54 9 51 53 8 30 40 13 41 36 52 18 34 57 63 58 37 33 42 44 45 23 47 11 21 27 29 31 24 48 56 28 43 22 12 4 59 14 6 15 3 7 32 38 26 20 2 49 25 > 41 1 -0.18 10 0.05 18 0.18 19 -0.14 2 -0.08 20 0.17 21 0.44 22 0.05 23 0.08 24 -0.15 25 -0.24 26 0.71 27 -0.15 29 -0.15 3 -0.36 30 0.08 31 -0.15 32 0.32 33 -0.15 34 -0.15 35 0.18 36 -0.14 37 -0.15 38 0.66 39 0.14 4 -0.36 40 0.28 41 0.28 42 0.28 5 -0.57 58 0.37 59 0.15 6 -0.43 60 0.15 61 0.15 64 0.15 65 0.15 66 0.15 7 -0.57 8 -0.57 9 -0.49 > 13.2 > 11 1 10 cation 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 acceptor 1 9 donor 5 10 25 27 28 29 rings 5 2 8 19 20 21 rings 6 11 12 13 14 15 16 rings 6 22 23 24 30 31 35 rings 6 27 28 33 34 36 37 rings > 42 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 009B792C00000001 > 102.8552 > 55.916 > 10190206 1 18261942030275883933 10677351 14 18341621434454068580 10835480 77 18413109450950837224 11991303 11 18334295324058728573 12373685 5 18334846213390710746 12539745 222 16153995768228124553 13150687 139 18264488378836121373 14118638 360 18342177799816624718 14340393 91 18129648829623600845 15064986 266 18411419514653439863 15131766 46 14348371175159662015 15347591 1 18410572873230285834 1577012 14 18186795899217093056 19301676 85 18124601881656863183 19315958 150 18410578348886398349 23191077 185 18189887613876133481 23576562 1 18334853966050254261 4073 2 18409732872158186208 4403749 210 18270116941634972900 44880568 143 18262522606216737124 4874694 18 18413103936397023112 50009960 94 18116138997426701354 5265222 85 18409727332119931021 57527295 17 18337656603845535867 6086070 43 17489582385387226345 6691757 9 16009024033880597272 6698420 124 18198073478245743065 > 825.77 27.74 6.23 1.82 26.79 3.04 -0.59 -21.34 7.87 -7.22 1.44 -2.01 1.51 4.52 > 1754.801 > 467.5 > 2 5 10 $$$$