5280936 -OEChem-05211307023D 59 59 0 1 0 0 0 0 0999 V2000 0.9792 -3.7962 -1.2054 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7610 -2.8925 -0.0238 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7221 2.0363 -0.2290 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4953 -0.2231 0.5181 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2428 0.8844 -1.0186 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3628 -1.9538 0.3701 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7253 -1.5737 -0.2412 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2712 -3.4710 0.1494 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2068 -1.1648 -0.2336 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6709 -3.9820 0.4806 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5409 -2.8196 0.0608 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1232 -1.5377 0.4199 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3433 -0.3615 0.3627 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2835 -0.7691 -0.2157 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7622 0.6957 -0.3481 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6449 -1.0968 0.4054 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3870 1.9171 0.2659 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.8422 -0.3399 -0.1763 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6457 3.2119 -0.0939 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1644 3.1875 0.2940 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1638 -0.6658 0.5184 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4035 4.4465 -0.1346 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0587 4.4568 0.3129 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3221 0.0906 -0.0915 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7699 5.7208 -0.1464 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3891 -1.7699 1.4547 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6486 -1.4974 -1.3333 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5157 -3.9415 0.7862 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3846 -0.0914 -0.0932 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1499 -1.3312 -1.3163 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7965 -4.1300 1.5572 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9437 -4.8798 -0.0792 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3180 -2.6102 0.3119 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0825 -1.3209 1.4941 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4568 -0.3461 1.4445 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1001 0.3083 -0.1196 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3217 -0.9890 -1.2897 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9566 -4.7658 -1.2753 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6593 0.6850 -1.4307 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8281 -2.1741 0.3038 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5934 -0.8930 1.4826 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4461 1.8285 1.3571 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6516 0.7386 -0.1056 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9235 -0.5686 -1.2464 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7393 3.3992 -1.1723 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1456 4.0592 0.3928 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6652 2.3239 -0.1598 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0823 3.0669 1.3813 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1011 -0.3984 1.5789 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3717 -1.7379 0.4312 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9111 5.3276 0.2777 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4504 4.5372 -1.2270 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2086 1.2380 0.0400 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1130 4.3872 1.4054 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5774 3.5814 -0.0948 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2919 6.6133 0.2700 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7594 5.8024 -1.2380 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8135 5.7091 0.1833 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2522 0.2621 0.1255 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 38 1 0 0 0 0 2 11 2 0 0 0 0 3 17 1 0 0 0 0 3 53 1 0 0 0 0 4 24 1 0 0 0 0 4 59 1 0 0 0 0 5 24 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 26 1 0 0 0 0 7 11 1 0 0 0 0 7 13 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 9 12 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 11 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 12 14 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 15 2 0 0 0 0 13 35 1 0 0 0 0 14 16 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 17 1 0 0 0 0 15 39 1 0 0 0 0 16 18 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 19 1 0 0 0 0 17 42 1 0 0 0 0 18 21 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 20 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 22 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 24 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 23 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 23 25 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 25 56 1 0 0 0 0 25 57 1 0 0 0 0 25 58 1 0 0 0 0 M END > 5280936 > 1.2 > 1 29 59 15 86 103 96 40 55 9 94 27 57 14 24 85 95 71 111 22 70 4 101 39 78 105 75 28 110 79 32 26 5 108 42 98 107 87 109 60 77 25 76 20 45 30 11 88 83 53 102 93 21 46 64 49 52 23 92 99 19 104 8 38 84 89 68 51 36 58 106 17 97 69 18 2 82 72 50 54 44 61 91 67 100 16 63 47 35 62 74 34 80 37 43 66 6 73 10 12 31 65 56 13 33 3 41 7 48 81 90 > 19 1 -0.68 10 0.06 11 0.45 13 -0.29 15 -0.29 17 0.42 2 -0.57 21 0.06 24 0.66 3 -0.68 35 0.15 38 0.4 39 0.15 4 -0.65 5 -0.57 53 0.4 59 0.5 7 0.2 8 0.28 > 13.8 > 13 1 1 acceptor 1 1 donor 1 2 acceptor 1 25 hydrophobe 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 3 16 18 21 hydrophobe 3 4 5 24 anion 3 9 12 14 hydrophobe 4 19 20 22 23 hydrophobe 5 6 7 8 10 11 rings > 25 > 4 > 0 > 1 > 0 > 0 > 1 > 5 > 005094A800000001 > 20.0716 > 66.031 > 10074138 170 16820764585529946162 10411042 1 18050286964989536250 10675989 125 18340488988126315792 10835480 77 18407758145470512443 11273773 38 18119253006775282356 12925494 130 18193837274485772235 13878862 14 18263062401663336311 14117953 113 18340208587434390596 14790565 3 17834679674858449571 15483637 11 18049441439866969661 18335252 114 18412259545277990710 19427546 62 18410012164986510227 21344244 78 17972296453252063410 23845131 108 18262237853758272538 373842 8 18339357470876750001 397830 11 18115600361113759563 44555599 121 18200882756493189025 5109719 28 18265345087130114059 > 485.14 15.86 7.6 0.76 43.73 8.84 0.05 0.12 0.16 -8.98 0.11 0.25 -0.17 0.31 > 944.576 > 293.4 > 2 5 10 $$$$