16061034 -OEChem-03292408213D 47 46 0 0 0 0 0 0 0999 V2000 4.0811 -0.3185 0.8666 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3334 1.9213 1.1800 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4344 1.9923 -0.7478 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8131 2.6819 -1.3032 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6168 2.1214 -1.7155 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0526 2.5208 -0.4141 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8799 1.4121 -1.2093 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4573 1.0769 -0.1165 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4650 1.8607 0.1042 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5925 1.1339 1.2254 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7085 0.9775 0.7189 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1536 -0.2965 1.3482 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7315 -0.3903 1.8202 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9033 -1.3952 1.4978 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2944 -2.5519 0.6248 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0260 -2.2654 -0.8241 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2976 -3.2045 -0.7603 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1290 -2.5561 -1.4414 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2246 -4.7203 -0.8539 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2383 0.9270 -0.5944 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6848 2.4277 0.2259 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6114 3.7515 -1.4376 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0407 2.2757 -2.2967 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8399 3.1834 -1.8759 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3435 1.7016 -2.6913 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8917 3.0401 -0.8945 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8762 3.0450 0.5341 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6623 1.5521 -1.9670 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6789 0.3388 -1.2072 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6648 0.5664 0.4395 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6305 0.5467 -1.0597 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8123 2.8917 0.1336 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0230 1.6036 2.1064 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3436 -0.8400 0.4198 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7959 -0.7680 2.1033 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3590 0.3818 2.4899 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1106 -1.3808 1.8892 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3524 -2.8127 0.7455 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7625 -3.4445 0.9721 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9035 -0.4052 1.3943 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8207 -1.8047 -1.4031 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3847 -2.8986 0.2872 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2163 -2.8543 -1.2463 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2295 -2.3284 -2.4992 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2033 -5.0507 -1.8982 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1028 -5.1688 -0.3784 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3339 -5.1159 -0.3553 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 40 1 0 0 0 0 2 11 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 4 6 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 5 7 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 8 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 9 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 11 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 10 2 0 0 0 0 9 32 1 0 0 0 0 10 12 1 0 0 0 0 10 33 1 0 0 0 0 12 13 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 14 2 0 0 0 0 13 36 1 0 0 0 0 14 15 1 0 0 0 0 14 37 1 0 0 0 0 15 16 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 18 2 0 0 0 0 16 41 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 M END > 16061034 > 1.4 > 2 19 67 34 63 31 64 71 56 58 39 54 59 57 6 1 68 32 37 7 22 50 3 8 48 18 42 10 40 52 36 35 66 49 17 51 5 9 21 24 60 45 4 30 26 53 47 69 43 15 13 11 46 14 61 70 62 29 55 44 65 16 41 38 12 28 72 27 25 33 20 23 > 21 1 -0.65 10 -0.29 11 0.66 12 0.28 13 -0.29 14 -0.29 15 0.28 16 -0.29 17 0.14 18 -0.29 2 -0.57 32 0.15 33 0.15 36 0.15 37 0.15 40 0.5 41 0.15 44 0.15 7 0.14 8 0.06 9 -0.29 > 12 > 4 1 1 acceptor 1 19 hydrophobe 1 2 acceptor 3 1 2 11 anion > 19 > 0 > 0 > 3 > 0 > 0 > 1 > 1 > 00F5126A00000002 > 10.1919 > 20.354 > 11014199 57 17329432156693681230 11321824 6 17617964842428680213 11370993 70 18201725080155457008 12422481 6 18191330323740013491 12539773 59 18050586319180838561 13004483 165 17689428708539991593 13402501 40 18118974589761726614 19777482 4 17690830585854863285 21141583 151 17112419913961994719 23419403 2 18048891688473818231 23728640 28 18266738180545794073 238918 7 18192699065033977434 35225 105 17128475412078470869 6438718 38 18262792003549706592 > 379.27 6.34 5.29 1.81 1.99 4.86 -0.12 -4.21 -2.85 3.82 2.35 -0.62 0.01 1.97 > 711.269 > 234.2 > 2 5 10 $$$$