15034894 -OEChem-10101915593D 62 62 0 1 0 0 0 0 0999 V2000 -4.2797 0.7777 -3.3792 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.0064 -2.4676 0.5064 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3462 2.3198 -1.6706 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9248 -3.2546 0.1231 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4109 -2.2152 1.1208 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4451 -3.4384 0.1584 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1146 -2.0988 1.0628 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2769 -2.1969 -0.1813 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6242 -1.0385 2.0454 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9658 -1.6161 -1.5623 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8050 -0.3810 -1.9065 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1586 -0.8779 2.0210 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7177 0.7843 -0.9160 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3139 1.3827 -0.7957 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2735 2.4809 0.2699 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6953 -0.4674 0.6607 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6043 0.1198 3.0972 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8985 3.1402 0.4132 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7758 4.1864 1.5241 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5932 -1.2839 -0.0268 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2820 0.7414 0.1007 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7668 1.1337 -1.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0779 -0.8916 -1.2745 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4062 4.8441 1.5908 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6647 0.3172 -1.8346 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5976 -2.9977 -0.8904 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4623 -4.2231 0.3530 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8493 -1.2357 0.9039 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7223 -2.4933 2.1347 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7387 -3.7916 1.1548 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7103 -4.2404 -0.5421 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4096 -1.8428 0.0390 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5694 -3.0681 1.3000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1149 -1.4457 0.5980 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3393 -2.4663 -0.1358 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1349 -0.0801 1.8300 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3133 -1.3206 3.0598 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1468 -2.3838 -2.3248 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9066 -1.3510 -1.6374 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5131 -0.0269 -2.9029 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8564 -0.6851 -1.9844 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5826 -1.8483 2.3075 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4053 1.5702 -1.2541 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0818 0.4710 0.0686 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5888 0.6083 -0.5261 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0050 1.7927 -1.7644 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0140 3.2533 0.0283 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5649 2.0542 1.2377 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1616 1.1110 2.9515 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6940 0.2360 3.0975 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3069 -0.2306 4.0917 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1495 2.3573 0.5902 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6342 3.6076 -0.5440 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9925 3.7146 2.4897 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5343 4.9635 1.3726 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5822 1.3836 0.6293 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7779 -1.5295 -1.8096 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1750 5.3602 0.6537 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3754 5.5783 2.4017 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 4.0994 1.7741 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6247 -2.8958 -0.1102 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7249 2.7408 -1.0519 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 20 1 0 0 0 0 2 61 1 0 0 0 0 3 22 1 0 0 0 0 3 62 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 26 1 0 0 0 0 4 27 1 0 0 0 0 5 7 1 0 0 0 0 5 28 1 0 0 0 0 5 29 1 0 0 0 0 6 8 1 0 0 0 0 6 30 1 0 0 0 0 6 31 1 0 0 0 0 7 9 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 8 10 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 12 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 11 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 13 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 12 42 1 0 0 0 0 13 14 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 15 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 18 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 16 20 1 0 0 0 0 16 21 2 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 17 51 1 0 0 0 0 18 19 1 0 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 19 24 1 0 0 0 0 19 54 1 0 0 0 0 19 55 1 0 0 0 0 20 23 2 0 0 0 0 21 22 1 0 0 0 0 21 56 1 0 0 0 0 22 25 2 0 0 0 0 23 25 1 0 0 0 0 23 57 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 24 60 1 0 0 0 0 M END > 15034894 > 1.6 > 3 57 58 78 119 9 68 47 66 69 35 110 100 85 116 114 90 87 111 53 33 32 80 8 79 45 48 98 65 117 95 46 64 67 77 103 25 81 7 105 59 76 89 4 24 108 13 17 99 39 71 42 31 109 38 12 62 51 96 27 63 18 14 20 10 49 86 94 83 82 93 84 115 26 73 102 34 88 60 1 37 36 21 74 106 112 97 101 11 15 40 92 113 50 75 23 52 118 61 19 56 91 6 70 22 2 29 107 41 43 44 16 104 30 5 55 72 28 54 > 14 1 -0.18 12 0.14 16 -0.14 2 -0.53 20 0.08 21 -0.15 22 0.08 23 -0.15 25 0.18 3 -0.53 56 0.15 57 0.15 61 0.45 62 0.45 > 14 > 5 1 17 hydrophobe 1 2 donor 1 24 hydrophobe 1 3 donor 6 16 20 21 22 23 25 rings > 25 > 0 > 1 > 0 > 0 > 0 > 1 > 31 > 00E56A0E00000003 > 27.0516 > 25.372 > 12100795 323 17472986580580150336 12788726 201 17767686053405183068 13383661 66 16184926378067893087 13422730 73 18055614355921943488 13773456 30 17479448388804798800 14251757 17 17968388866177413072 14251764 3 18263923417978181676 14251764 38 17603873277926639238 19930381 70 18268715089425273993 23559900 14 18187074074735819469 238 59 18337658815262543294 341906 21 16009041596081400366 508706 21 17167871854405374822 574716 61 17989497324382281162 9981440 41 17095241419209903563 > 504.62 10.23 5.27 2.83 2.75 5.31 -0.42 -3.23 -7.12 5.46 2.83 -3.33 0.69 1.73 > 974.65 > 307.2 > 2 5 10 $$$$