11954063 -OEChem-04262413563D 57 57 0 1 0 0 0 0 0999 V2000 3.2698 -2.8035 -1.5363 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3563 0.1577 1.8533 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9550 1.8977 0.2940 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8787 -0.0351 0.1628 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8475 2.1390 -0.4896 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0966 -2.0157 -0.3516 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9597 -2.2734 -1.2972 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8284 -0.7040 -0.3621 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9297 -3.2923 -0.9908 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1087 0.3729 0.4646 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1718 -2.7506 -0.0692 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5424 1.8120 0.1263 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8385 2.8851 0.9749 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2534 -3.7960 0.2057 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3088 2.9123 0.8425 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8261 3.2673 -0.5654 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3246 -3.2524 1.1507 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6992 3.3707 -0.6749 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4735 2.0751 -0.4093 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3843 -4.3002 1.4528 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9945 2.2504 -0.4766 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7443 0.9658 -0.1191 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2481 1.1172 -0.1855 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1238 -2.5239 0.6024 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6076 -1.4744 -1.9354 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9316 -0.3583 -1.3981 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8376 -0.8733 0.0315 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4819 -3.6329 -1.9321 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3851 -4.1750 -0.5240 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0290 0.2778 0.3051 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6252 -1.8616 -0.5257 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2760 -2.4222 0.8771 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3472 1.9979 -0.9355 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1058 2.7513 2.0308 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2420 3.8699 0.7049 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7945 -4.6893 0.6466 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7167 -4.1036 -0.7395 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9242 3.6644 1.5432 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8945 1.9546 1.1695 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0043 -0.7184 2.0843 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2648 4.2261 -0.8672 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1729 2.5164 -1.2838 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8632 -2.9283 2.0908 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8033 -2.3729 0.7044 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2249 2.7999 0.0519 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9469 3.7235 -1.6839 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0498 4.1465 0.0174 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2189 1.6922 0.5850 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1609 1.3122 -1.1326 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8874 -4.6245 0.5362 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1411 -3.8897 2.1286 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9417 -5.1794 1.9319 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2798 2.5764 -1.4845 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3011 3.0507 0.2085 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4814 0.6601 0.8999 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4553 0.1679 -0.8124 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8547 0.0588 0.1320 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 10 1 0 0 0 0 2 40 1 0 0 0 0 3 12 1 0 0 0 0 3 45 1 0 0 0 0 4 23 1 0 0 0 0 4 57 1 0 0 0 0 5 23 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 24 1 0 0 0 0 7 9 1 0 0 0 0 7 25 1 0 0 0 0 8 10 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 11 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 12 1 0 0 0 0 10 30 1 0 0 0 0 11 14 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 13 1 0 0 0 0 12 33 1 0 0 0 0 13 15 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 17 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 16 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 18 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 20 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 19 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 21 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 21 22 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 22 23 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 M END > 11954063 > 1.6 > 1 47 78 38 90 29 9 93 6 32 81 3 92 69 101 33 35 70 54 99 13 8 46 10 76 66 18 98 31 51 21 87 67 103 24 56 5 30 50 60 105 104 79 15 2 74 100 94 75 59 95 89 57 48 7 34 28 26 58 63 44 45 43 27 36 20 23 72 40 91 52 102 65 64 88 49 53 80 42 39 86 97 96 62 84 25 11 82 77 4 55 73 12 37 22 61 83 17 14 19 68 71 85 16 41 > 18 1 -0.3 10 0.28 12 0.28 2 -0.68 22 0.06 23 0.66 24 0.1 25 0.1 3 -0.68 4 -0.65 40 0.4 45 0.4 5 -0.57 57 0.5 6 -0.05 7 -0.05 8 0.09 9 0.09 > 15.6 > 10 1 1 acceptor 1 2 acceptor 1 2 donor 1 20 hydrophobe 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 3 4 5 23 anion 4 9 11 14 17 hydrophobe > 23 > 0 > 4 > 0 > 0 > 0 > 1 > 1 > 00B6678F00000001 > 17.0875 > 50.812 > 10049733 57 18263096560387944347 10316853 100 18408328770271833855 10864689 126 18120941603643308847 114674 6 18267859480410930245 12100795 323 18268711782421736131 13402501 40 18410856521006228444 13533116 47 18059287674347914601 13561361 72 18335701693413882955 1361 2 18410570682960124961 14251764 38 18339918329017535383 14647877 51 18412549803484095775 14725015 67 18048587132115973154 15110567 62 18266742372608169205 17093844 170 18412260623462468256 19930381 70 18194962937811002845 21197605 99 18270115850602796079 325973 47 18123187068153248973 373842 8 18048880985990894447 437795 96 18265058123080269003 5309563 4 18054786187311314373 532947 4 18410852123830402357 653340 110 17550092010704731760 > 443.98 10.6 6.94 1.24 10.5 3.97 0.19 -3.99 0.85 2.6 0.16 -0.55 0.73 3.63 > 839.83 > 274.3 > 2 5 10 $$$$