5280720 -OEChem-04252411153D 54 53 0 1 0 0 0 0 0999 V2000 5.7029 -0.4575 -1.4329 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1041 -1.0249 -1.0934 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5763 -1.4149 -2.5173 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0598 -1.2756 0.9131 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5171 1.2463 0.3070 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4048 2.0371 -0.3837 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6839 0.9795 -0.6455 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2234 2.2753 0.5591 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5543 -2.1080 1.2266 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7812 0.1604 0.0351 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7383 -1.8876 0.2769 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2305 -2.3633 0.4984 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8742 3.0949 -0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5463 -0.6601 -0.6249 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0623 -2.6548 1.4413 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9617 -0.0781 -0.9049 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0190 3.3557 0.8141 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3541 0.5811 0.2012 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2272 -2.8903 0.6693 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0985 2.5651 0.9063 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2743 1.3723 0.1095 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0679 -0.8525 -0.2330 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8753 1.8015 1.1824 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1162 0.2923 0.6710 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0600 1.4908 -1.2702 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8006 2.9995 -0.7298 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0975 1.9339 -0.9932 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3222 0.4419 -1.5305 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1783 1.3083 0.8874 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5726 2.7987 1.4583 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4442 -1.2648 1.9178 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7829 -2.9808 1.8514 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3732 -0.8021 0.3683 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1271 0.6842 0.9351 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6608 -1.7808 0.8626 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8857 -2.7821 -0.3407 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3573 -3.2075 -0.1908 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9623 -1.4940 -0.1111 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4637 4.0696 -0.4177 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1889 2.6295 -1.0616 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6875 -0.8039 -1.2918 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2874 -3.5385 2.0491 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9227 -1.8129 2.1293 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6289 -0.6451 -1.7814 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3712 0.8831 -1.2352 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9501 4.2278 1.4590 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1546 0.8390 0.8921 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1287 -3.7442 -0.0085 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0498 -3.0980 1.3607 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4964 -2.0097 0.0771 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8797 2.8246 1.6156 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4971 1.0798 -0.5877 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8401 -1.5273 -0.6833 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2414 -2.0383 -2.1787 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 14 1 0 0 0 0 2 22 1 0 0 0 0 2 53 1 0 0 0 0 3 54 1 0 0 0 0 4 22 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 8 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 10 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 13 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 16 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 14 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 15 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 17 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 18 1 0 0 0 0 14 41 1 0 0 0 0 15 19 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 22 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 20 2 0 0 0 0 17 46 1 0 0 0 0 18 21 2 0 0 0 0 18 47 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 20 21 1 0 0 0 0 20 51 1 0 0 0 0 21 52 1 0 0 0 0 M END > 5280720 > 1.2 > 1 66 15 57 73 80 27 36 92 28 38 21 8 19 52 77 74 85 60 14 25 23 91 46 84 26 69 51 53 54 9 39 62 48 41 63 55 34 61 16 68 72 13 87 2 30 29 81 33 17 71 50 79 45 59 89 43 93 12 75 44 22 5 4 35 10 37 83 11 90 70 32 47 20 78 24 86 64 65 6 7 58 67 82 40 31 42 18 49 3 76 88 56 > 18 1 -0.28 13 0.14 14 0.42 16 0.06 17 -0.29 18 -0.29 2 -0.65 20 -0.15 21 -0.15 22 0.66 3 -0.4 4 -0.57 46 0.15 47 0.15 51 0.15 52 0.15 53 0.5 54 0.4 > 15 > 5 1 19 hydrophobe 1 2 acceptor 1 4 acceptor 3 2 4 22 anion 4 9 11 12 15 hydrophobe > 22 > 1 > 0 > 2 > 0 > 0 > 1 > 1 > 005093D000000001 > 8.5383 > 25.429 > 10316853 100 18333728052429515995 114674 6 18338226150647210336 13383661 66 17773327738151700270 13533116 47 18130223869383063481 13955234 65 18128527365511685992 14931854 50 18262808367591291350 15003188 105 18189611653721651578 15110567 62 18335697234994827419 15721738 202 17988928859970323323 404807 78 17459486604699114563 437795 51 18334011735568139911 484989 97 18261122914538962346 5309563 4 18338513049713980161 59755656 215 18114454635336645433 60111433 81 12810543776588252572 > 429.27 18.07 4.2 1.34 36.63 1 0.59 -9.9 6.75 -3.84 -1.56 -1.61 -0.62 0.8 > 803.414 > 267 > 2 5 10 $$$$