20801098 -OEChem-05042407083D 63 67 0 0 0 0 0 0 0999 V2000 -6.8241 3.5623 -2.0522 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.0042 3.7653 -1.1446 S 0 0 0 0 0 0 0 0 0 0 0 0 0.4231 -0.6525 2.9933 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1605 3.7439 -0.0733 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5531 -0.5651 -1.9997 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6111 -1.7459 -2.0258 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1654 -4.4017 -0.1764 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3822 -2.1838 1.2815 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0092 1.1000 1.2006 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0968 3.5914 0.4984 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5937 -3.0484 1.9063 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0189 -2.6258 1.5423 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3641 -4.5110 1.5184 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3710 -2.9722 0.0922 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7712 -4.7941 0.0689 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5549 -4.7263 -1.5485 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0746 -4.8246 -1.6352 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0176 -3.6737 -2.5140 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8332 -1.0136 1.8887 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8504 -0.2586 1.1437 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0493 1.4911 0.3878 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7990 -0.7601 0.2823 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5652 0.3361 -0.2039 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1996 1.9968 1.9997 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6515 0.4569 -1.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5675 2.7658 0.1337 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0111 2.4765 1.2296 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1800 1.7257 -1.3569 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6447 2.8611 -0.7520 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2635 1.8882 1.1583 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2256 -0.7135 -1.7352 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9616 2.7237 0.3272 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3108 2.6055 -0.0928 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2074 1.6178 0.2508 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4805 1.8155 -0.3575 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5085 2.9471 -1.1427 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4709 -2.9576 2.9924 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7243 -3.1386 2.2095 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1576 -1.5503 1.7051 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6883 -4.7842 1.6622 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9535 -5.1545 2.1849 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7507 -2.3211 -0.5348 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4167 -2.6847 -0.0611 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6574 -5.8721 -0.1006 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0715 -4.2915 -0.6079 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1561 -5.7101 -1.8280 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7042 -2.4161 0.3469 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3711 -5.1838 -2.6274 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4657 -5.5379 -0.9008 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5776 -3.8651 -1.4793 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1553 -4.0382 -3.5403 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9454 -3.4842 -2.4078 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5595 -2.7222 -2.4707 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9356 -1.8041 0.0346 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9117 1.5269 2.9400 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8272 2.8457 2.2968 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1609 3.6585 0.5960 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0102 1.8571 -2.0470 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0686 3.8373 -0.9733 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6121 0.9901 1.6468 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9296 -1.3603 -2.4335 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9805 0.7843 0.9043 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3291 1.1568 -0.2220 H 0 0 0 0 0 0 0 0 0 0 0 0 1 36 1 0 0 0 0 2 33 1 0 0 0 0 2 36 1 0 0 0 0 3 19 2 0 0 0 0 4 10 1 0 0 0 0 4 32 1 0 0 0 0 5 31 1 0 0 0 0 5 61 1 0 0 0 0 6 31 2 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 8 11 1 0 0 0 0 8 19 1 0 0 0 0 8 47 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 9 24 1 0 0 0 0 10 27 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 37 1 0 0 0 0 12 14 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 15 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 46 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 19 20 1 0 0 0 0 20 22 2 0 0 0 0 21 23 1 0 0 0 0 21 26 2 0 0 0 0 22 23 1 0 0 0 0 22 54 1 0 0 0 0 23 25 2 0 0 0 0 24 27 1 0 0 0 0 24 55 1 0 0 0 0 24 56 1 0 0 0 0 25 28 1 0 0 0 0 25 31 1 0 0 0 0 26 29 1 0 0 0 0 26 57 1 0 0 0 0 27 30 1 0 0 0 0 28 29 2 0 0 0 0 28 58 1 0 0 0 0 29 59 1 0 0 0 0 30 32 2 0 0 0 0 30 60 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 34 62 1 0 0 0 0 35 36 2 0 0 0 0 35 63 1 0 0 0 0 M END > 20801098 > 1 > 1 76 83 87 82 111 14 72 81 73 35 48 29 40 85 30 71 36 109 54 103 19 75 21 24 18 86 33 38 108 93 58 43 96 84 67 60 51 39 63 77 3 66 25 99 11 80 44 56 5 102 91 64 95 69 112 20 97 88 104 42 92 79 78 98 28 8 37 70 47 101 89 94 55 46 105 16 9 59 57 6 65 27 110 10 15 90 100 68 34 26 107 50 45 106 22 74 52 53 41 13 32 17 31 61 62 7 49 23 4 2 12 > 40 1 -0.12 10 -0.41 11 0.3 14 0.27 15 0.27 16 0.27 19 0.71 2 -0.08 20 -0.24 21 -0.15 22 -0.15 24 0.44 25 0.09 26 -0.15 27 0.11 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 0.63 32 0.14 33 0.04 34 -0.15 35 -0.15 36 0.16 4 -0.02 47 0.37 5 -0.65 54 0.15 57 0.15 58 0.15 59 0.15 6 -0.57 60 0.15 61 0.5 62 0.15 63 0.15 7 -0.81 8 -0.73 9 0.05 > 9.2 > 14 1 10 acceptor 1 3 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 1 8 donor 1 9 cation 3 16 17 18 hydrophobe 3 5 6 31 anion 5 2 33 34 35 36 rings 5 4 10 27 30 32 rings 5 9 20 21 22 23 rings 6 21 23 25 26 28 29 rings 6 7 11 12 13 14 15 rings > 36 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 013D664A00000001 > 57.1053 > 71.196 > 11093857 51 18051671275633783891 11170278 133 18191294988901774085 11991303 11 18408895035412455421 12977781 61 17917137395507883178 13150687 139 18189059694652571148 14114211 80 18270972237401768065 14289585 56 17767691920567406294 14930077 153 17534939503813223180 15264996 19 18335976567447483311 15484559 13 17898004638352815225 15775530 1 18055060227747453264 16993438 75 18343025535860515966 18681886 176 18046333150997284216 20775438 99 18200856462044149516 21304303 94 18269270171130503348 21344244 181 18200323116999092595 21857420 4 17470714980845782045 23559900 14 17471553453278561889 26353 1 17834128806705463434 4066623 53 17832971020834879461 437795 70 18125157384432249399 46194498 28 16752406310789798258 5080951 261 18340505417082312578 > 703.18 12.34 8.38 2.38 0.3 9.66 0.03 -12.09 11.43 -11.65 2.11 0.64 1.49 0.55 > 1510.859 > 393.3 > 2 5 10 $$$$