54676535 -OEChem-04242420553D 58 61 0 0 0 0 0 0 0999 V2000 -3.7892 1.1088 -0.3174 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8979 2.1884 0.3245 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5688 -2.2682 -0.8795 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8763 -1.7773 -0.5615 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0983 2.6952 0.6240 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0271 -1.0192 0.1153 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2018 2.4646 -0.0473 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4595 0.7957 -0.2877 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4498 1.7086 0.0172 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1399 -0.5314 -0.5842 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1186 1.2584 0.0155 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2236 -0.0614 -0.2785 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0958 3.4325 0.2939 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8093 -0.9566 -0.5800 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8076 3.0853 0.3264 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2289 -1.5075 -0.9095 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9327 2.9533 -1.3034 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1861 2.3883 1.1258 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6362 -0.4509 -0.2591 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5966 0.4466 0.0365 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9975 -1.9488 0.3089 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2450 1.8565 0.3517 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0205 0.0637 0.0577 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5870 -3.1390 0.5316 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5554 -3.1851 0.2105 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5997 -0.4036 1.2375 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7879 0.1675 -1.1025 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5332 -4.2227 -0.5124 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3414 -3.5145 1.7753 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9461 -0.7673 1.2571 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1343 -0.1962 -1.0831 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7134 -0.6636 0.0967 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3668 4.4607 0.5212 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0422 3.8102 0.5749 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9326 -1.0286 -1.6040 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8321 -2.3559 -1.4733 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3505 3.9574 -1.1714 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2560 2.9726 -2.1662 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7499 2.2723 -1.5691 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6928 1.9981 2.0243 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6159 3.3669 1.3667 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0073 1.6971 0.9019 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1003 -1.2080 1.1017 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8305 -1.9519 -0.5246 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1713 -3.9720 -0.0113 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5370 -3.6518 0.3161 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2737 -2.7055 1.1543 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0143 -0.4900 2.1497 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3505 0.5301 -2.0296 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8205 -4.9978 -0.2127 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5189 -4.6911 -0.6147 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2643 -3.8720 -1.5111 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3845 -3.7448 1.5363 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8867 -4.3921 2.2460 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3379 -2.7021 2.5094 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3854 -1.1301 2.1824 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7269 -0.1133 -1.9900 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2596 -1.3190 1.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 2 11 1 0 0 0 0 2 22 1 0 0 0 0 3 14 1 0 0 0 0 3 25 1 0 0 0 0 4 19 1 0 0 0 0 4 44 1 0 0 0 0 5 22 2 0 0 0 0 6 32 1 0 0 0 0 6 58 1 0 0 0 0 7 13 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 9 11 2 0 0 0 0 9 15 1 0 0 0 0 10 14 1 0 0 0 0 10 16 1 0 0 0 0 11 12 1 0 0 0 0 12 14 2 0 0 0 0 12 19 1 0 0 0 0 13 15 2 0 0 0 0 13 33 1 0 0 0 0 15 34 1 0 0 0 0 16 21 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 20 2 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 21 24 2 0 0 0 0 21 43 1 0 0 0 0 23 26 2 0 0 0 0 23 27 1 0 0 0 0 24 28 1 0 0 0 0 24 29 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 26 30 1 0 0 0 0 26 48 1 0 0 0 0 27 31 2 0 0 0 0 27 49 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 29 53 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 30 32 2 0 0 0 0 30 56 1 0 0 0 0 31 32 1 0 0 0 0 31 57 1 0 0 0 0 M END > 54676535 > 0.8 > 1 7 14 11 10 5 13 4 12 3 9 2 8 6 > 39 1 -0.36 10 -0.14 11 0.08 12 0.03 13 -0.29 14 0.08 15 -0.18 16 0.28 19 0.05 2 -0.23 20 -0.01 21 -0.29 22 0.71 23 0.03 24 -0.28 25 0.28 26 -0.15 27 -0.15 28 0.14 29 0.14 3 -0.36 30 -0.15 31 -0.15 32 0.08 33 0.15 34 0.15 4 -0.53 43 0.15 44 0.45 48 0.15 49 0.15 5 -0.57 56 0.15 57 0.15 58 0.45 6 -0.53 7 0.42 8 0.08 9 0.03 > 4.4 > 11 1 1 acceptor 1 3 acceptor 1 4 donor 1 5 acceptor 1 6 donor 3 24 28 29 hydrophobe 3 7 17 18 hydrophobe 6 1 7 8 9 13 15 rings 6 2 11 12 19 20 22 rings 6 23 26 27 30 31 32 rings 6 8 9 10 11 12 14 rings > 32 > 0 > 0 > 0 > 0 > 0 > 1 > 8 > 03424C3700000001 > 119.8627 > 55.875 > 10050765 1 18339078302202655104 10319926 262 18341601625452787960 10411042 1 18195526120173128527 1100329 8 18341891883290186496 11545043 162 18273208716512895690 11991303 11 18113892720528514669 12107698 1 18336265755473683442 12166972 35 17677331752657018078 12236239 1 18113900443111522172 12422481 6 17774457095343802559 12788726 201 18261957456665053979 13073987 5 18336823191279628536 13140716 1 18413107281960606841 13540713 4 18198324329514892993 13726171 33 18124907731032135564 13782708 43 17846778546592568574 14790565 3 18053387587288831904 14844126 61 18408886257106379251 14856354 85 18410014320942976829 14866123 147 18411139143361920475 15042514 8 18411419540169905761 15131766 46 16879376565119434844 15927050 60 18267302032791215295 16087824 20 18411417277756265333 17492 89 18266174113885382792 18608769 82 18413111679716603706 21033648 29 17273956031189101258 21236236 1 18412825780933952303 21267235 1 18338520841327850614 21792961 116 17203332158023333790 22182313 1 17845670169508397543 22311459 1 18339642222470493173 23522609 53 18047506514092244821 23559900 14 18130777950466258856 23569943 247 16770991983036049870 23576562 1 18187091680313506092 25269216 80 18190485864571969062 3178227 256 18339655429494961489 335352 9 18342171133584562348 350125 39 18411985788341751333 392239 28 18337962289341825987 4058900 60 17976256834200798949 4073 2 18341049636635979882 4409770 3 18408880742610691263 5104073 3 18342453781197926592 513202 73 18336836398051200779 5265222 85 18200876292583037614 5385378 56 18055641607272827649 59755656 215 18199463269031753308 7226269 152 17917143893139936664 9896288 288 18411422782723034771 > 623.33 15.49 4.75 1.11 22.64 1.37 -0.14 5.03 -1.87 -10.85 -0.64 -0.23 0.27 0.78 > 1366.473 > 338.3 > 2 5 10 $$$$