57244866 -OEChem-03292400443D 55 54 0 1 0 0 0 0 0999 V2000 -1.8005 2.7281 -1.3888 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0157 -1.8527 1.6568 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4413 -3.3565 1.2099 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1105 -3.1650 0.0321 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9440 -2.2371 -1.8646 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3850 2.4314 0.1171 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2171 3.0089 0.9212 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5534 2.0604 1.0328 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0105 3.3896 0.0562 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7668 1.5042 0.2820 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6611 2.2251 -0.6862 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5240 0.2429 -0.5578 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1175 1.1241 0.2313 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1254 -1.3091 0.9843 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8132 -2.4872 0.2660 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9741 -0.9607 0.2082 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7294 -0.1544 0.0987 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8170 -2.1222 -0.8400 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9878 -1.2861 -0.4094 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7021 -2.1618 -0.6680 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2564 -0.0700 -0.9081 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4163 0.7733 -0.4691 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0375 1.6747 0.6954 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0510 1.5403 -0.4225 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7163 3.1619 -0.6303 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5592 3.9105 1.4448 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9125 2.2996 1.6997 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8730 2.9525 1.5860 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2202 1.3363 1.7854 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3118 4.1519 -0.6744 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7346 3.8855 0.6933 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1650 2.2860 -0.3769 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5546 1.2890 1.0147 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0214 1.8313 -1.4477 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8520 0.4837 -1.3907 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4752 -0.0430 -1.0255 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7967 1.3928 1.0362 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7939 -0.9506 1.7774 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0269 -3.0951 -0.2027 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6873 -1.2596 0.9840 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0253 -0.6927 0.6853 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0438 -0.4052 -0.7091 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2323 -3.0511 -1.2531 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2854 -1.6373 -1.6682 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4874 3.4166 -2.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6427 -1.7080 0.3487 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4720 -1.1189 2.1034 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7933 -4.1199 0.7213 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6023 0.3572 -1.6636 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7613 1.3778 -1.3155 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2593 0.1365 -0.1752 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9162 -3.9413 -0.5352 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7059 1.0915 1.5612 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8997 2.2749 1.0031 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2318 2.3623 0.4175 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 45 1 0 0 0 0 2 14 1 0 0 0 0 2 47 1 0 0 0 0 3 15 1 0 0 0 0 3 48 1 0 0 0 0 4 20 1 0 0 0 0 4 52 1 0 0 0 0 5 20 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 6 25 1 0 0 0 0 7 9 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 10 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 11 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 12 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 13 1 0 0 0 0 11 34 1 0 0 0 0 12 16 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 17 2 3 0 0 0 13 37 1 0 0 0 0 14 15 1 0 0 0 0 14 17 1 0 0 0 0 14 38 1 0 0 0 0 15 18 1 0 0 0 0 15 39 1 0 0 0 0 16 20 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 42 1 0 0 0 0 18 19 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 21 2 3 0 0 0 19 46 1 0 0 0 0 21 22 1 0 0 0 0 21 49 1 0 0 0 0 22 23 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 M END > 57244866 > 1.4 > 1 56 2 69 84 46 55 36 3 13 95 98 58 76 31 66 67 11 33 77 53 74 18 71 38 23 51 63 86 99 82 34 105 43 39 42 19 96 22 83 6 47 72 91 16 14 87 90 44 73 8 78 4 24 5 75 45 54 27 103 41 59 92 97 70 25 62 80 7 89 52 50 101 85 79 12 26 35 65 10 60 29 28 57 37 64 94 102 32 61 68 93 40 30 17 21 104 100 49 9 15 48 20 81 88 > 24 1 -0.68 11 0.42 13 -0.29 14 0.42 15 0.28 16 0.06 17 -0.29 18 0.14 19 -0.29 2 -0.68 20 0.66 21 -0.29 22 0.14 3 -0.68 37 0.15 4 -0.65 42 0.15 45 0.4 46 0.15 47 0.4 48 0.4 49 0.15 5 -0.57 52 0.5 > 14 > 10 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 23 hydrophobe 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 3 4 5 20 anion > 23 > 3 > 0 > 0 > 2 > 0 > 1 > 1 > 03697CC200000001 > 16.5852 > 50.81 > 10906281 52 18189622807741442456 12788726 201 18193564358915353598 13402501 40 18338513144804127680 13583140 156 16700043005745574657 14251757 17 18335690624771321717 14790565 3 18194120703662643833 17093844 170 18338229470788577784 19591789 44 18265330599662507945 19930381 70 18341045238130669566 21279426 13 18338794512254065269 21585483 110 18047183056675502541 23559900 14 18338233868724422860 23566358 2 18337093588802745836 3014063 31 18411135818745840792 3493558 16 15765574318222865923 3680242 22 18260818268445265898 404807 14 16481098015579029359 59755656 215 18411135844948232852 6433294 58 18411976962442167668 6443956 14 18339360880964498092 > 443.98 10.83 4.7 1.23 0.59 0.26 -0.03 0.78 -1.66 -1.39 0.26 -0.04 0.37 1.57 > 838 > 273.2 > 2 5 10 $$$$