20894969 -OEChem-04182420283D 57 60 0 0 0 0 0 0 0999 V2000 0.9096 -0.2117 2.2167 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8340 0.0310 -0.2689 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4595 3.8818 -1.0488 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0127 -1.7167 0.6930 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5390 -1.7411 -0.5129 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4873 -0.6836 1.2394 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6641 1.7149 -0.5925 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2370 -2.5760 -0.4117 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3218 -0.9419 0.4822 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3302 -1.7083 1.3181 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9970 -0.9123 1.2153 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5179 -2.5768 -0.9749 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4158 -0.0403 0.9116 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7454 -3.4270 -0.9437 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5548 1.2375 0.3733 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8008 -3.4255 -2.0549 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2250 -0.6787 0.6521 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3140 -0.4964 1.8747 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4527 -4.2673 -2.0194 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8210 -4.2679 -2.5749 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5957 2.0624 0.7998 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3550 0.3286 2.3010 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5983 0.1262 0.9035 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4959 1.6079 1.7634 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6643 2.9653 -1.2280 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4788 1.0511 -0.1206 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5745 1.8487 -0.4508 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7821 -0.0237 1.6067 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5146 3.0767 -2.2182 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7740 1.7099 0.2477 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8778 0.7737 1.2763 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4639 2.8495 -1.5513 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4591 4.4303 -2.9033 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2184 -1.4035 2.3666 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7892 -2.7000 1.3400 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7610 -3.4573 -0.5633 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7932 -3.4299 -2.5001 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2139 -1.4912 2.3010 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2224 -4.9179 -2.4244 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0511 -4.9195 -3.4124 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7772 3.0636 0.4374 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6466 -1.3402 2.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9251 1.0727 -0.8683 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0557 -0.0252 3.0516 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3069 2.2491 2.0966 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5807 1.2101 -0.6992 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8737 -0.7497 2.4098 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5755 2.8992 -1.6813 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6291 2.2882 -2.9707 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6355 2.3253 0.0023 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8115 0.6659 1.8204 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0094 2.3967 -2.4389 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4450 3.2338 -1.8500 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8498 3.6966 -1.2293 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3796 4.6258 -3.4631 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6188 4.4689 -3.6032 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3331 5.2359 -2.1725 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 17 2 0 0 0 0 3 25 2 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 9 2 0 0 0 0 5 12 1 0 0 0 0 6 17 1 0 0 0 0 6 23 1 0 0 0 0 6 42 1 0 0 0 0 7 15 1 0 0 0 0 7 25 1 0 0 0 0 7 43 1 0 0 0 0 8 12 1 0 0 0 0 8 14 2 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 10 17 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 12 16 2 0 0 0 0 13 15 1 0 0 0 0 13 18 2 0 0 0 0 14 19 1 0 0 0 0 14 36 1 0 0 0 0 15 21 2 0 0 0 0 16 20 1 0 0 0 0 16 37 1 0 0 0 0 18 22 1 0 0 0 0 18 38 1 0 0 0 0 19 20 2 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 21 24 1 0 0 0 0 21 41 1 0 0 0 0 22 24 2 0 0 0 0 22 44 1 0 0 0 0 23 26 1 0 0 0 0 23 28 2 0 0 0 0 24 45 1 0 0 0 0 25 29 1 0 0 0 0 26 27 2 0 0 0 0 26 46 1 0 0 0 0 27 30 1 0 0 0 0 27 32 1 0 0 0 0 28 31 1 0 0 0 0 28 47 1 0 0 0 0 29 33 1 0 0 0 0 29 48 1 0 0 0 0 29 49 1 0 0 0 0 30 31 2 0 0 0 0 30 50 1 0 0 0 0 31 51 1 0 0 0 0 32 52 1 0 0 0 0 32 53 1 0 0 0 0 32 54 1 0 0 0 0 33 55 1 0 0 0 0 33 56 1 0 0 0 0 33 57 1 0 0 0 0 M END > 20894969 > 1 > 1 88 85 119 28 143 42 146 53 109 10 144 99 64 92 54 50 98 122 104 123 120 133 57 131 106 139 61 140 97 125 91 116 89 96 36 147 101 137 132 103 112 111 130 83 29 19 70 134 115 45 127 63 67 77 142 136 48 71 128 105 76 78 26 135 100 82 118 81 110 59 74 80 114 37 84 108 93 43 17 117 18 58 141 94 124 31 86 65 49 8 44 90 52 87 33 46 62 32 95 30 145 13 126 138 21 55 72 69 60 23 9 102 66 68 35 129 27 39 75 56 73 51 20 14 79 12 5 47 41 121 15 38 2 22 40 107 7 25 16 34 113 6 4 24 11 3 > 46 1 -0.57 10 0.36 11 0.63 12 0.18 13 0.09 14 -0.15 15 0.12 16 -0.15 17 0.57 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 0.12 24 -0.15 25 0.57 26 -0.15 27 -0.14 28 -0.15 29 0.06 3 -0.57 30 -0.15 31 -0.15 32 0.14 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.48 40 0.15 41 0.15 42 0.37 43 0.37 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.63 50 0.15 51 0.15 6 -0.55 7 -0.55 8 0.12 9 0.36 > 8 > 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 33 hydrophobe 1 5 acceptor 1 6 donor 1 7 donor 6 13 15 18 21 22 24 rings 6 23 26 27 28 30 31 rings 6 4 5 8 9 11 12 rings 6 8 12 14 16 19 20 rings > 33 > 0 > 0 > 0 > 0 > 0 > 1 > 8 > 013ED4F900000001 > 108.801 > 55.851 > 10673678 19 18202005421751372979 11093857 51 18198087857310427462 11297750 10 17906453221709029782 11513181 2 17842549653157755701 12403259 118 18261954179609827355 12422481 6 18187918482570360672 12788726 201 17477490167101138190 14294032 229 17985555691351225547 14918310 93 18198623225591216518 17980427 23 18261667181400229607 19319366 153 17632286831520665511 1979834 28 18412268302721724621 20715895 44 18335415734317398153 20775438 99 17255085997510928877 21033648 29 18200295745805674888 21716022 299 16843900645791112014 22121540 332 18264768749489207870 22149856 69 18057912237389444451 23559900 14 18195265342559291271 25223398 141 17985816258400720379 394071 54 18263934250608850017 46194498 28 18338530634122103031 5081480 168 17839484205938143109 5109719 28 18260845782654980745 54728670 133 17534868989599663872 6608658 132 17545331129830270663 > 641.59 13.89 5.7 2.63 22.1 1.52 -0.98 -13.26 7.87 -3.57 -7.16 -1.85 -0.38 0.74 > 1396.344 > 346.1 > 2 5 10 $$$$