44559173 -OEChem-04232421473D 55 54 0 1 0 0 0 0 0999 V2000 -3.7707 3.6205 -0.3023 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8698 -1.1365 -2.5645 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5806 -3.3124 -1.1277 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8617 0.8447 -2.2119 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0774 -0.5198 -1.8837 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3141 2.2373 0.8271 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9127 2.1408 1.7380 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4275 1.3017 1.3027 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0676 3.0503 1.3036 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6959 1.3758 0.4478 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6702 2.7367 -0.0737 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8430 0.4412 0.8553 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1655 1.3215 -0.1934 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1794 -0.9616 -1.3224 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0400 -1.9999 -1.2900 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1215 0.5697 0.0268 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7478 0.4726 -1.1462 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9259 -1.7715 -0.2553 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3659 -1.7308 1.1800 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9314 0.2316 -1.4342 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5938 -2.1190 2.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8030 -2.6413 2.0472 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8141 -4.1515 1.8709 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0480 1.9716 -0.2015 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6803 3.2706 0.8119 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6197 2.4264 2.7563 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2564 1.1041 1.8002 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0606 0.2716 1.2995 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6866 1.5417 2.3412 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7327 4.0959 1.3167 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8601 2.9962 2.0625 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0675 2.4083 0.4666 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4183 1.1695 -0.5928 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9329 2.9525 -0.8553 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0936 0.6331 1.9059 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4837 -0.5943 0.8057 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8955 0.9837 0.5378 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9102 -1.2138 -0.5435 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5650 -2.0032 -2.2808 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4883 1.5999 0.1025 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8923 -0.0986 0.4254 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0236 0.8310 -1.8759 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4187 -0.8267 -0.4841 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1876 -2.5671 -0.4035 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4311 4.5304 -0.2521 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3573 -1.3497 1.4065 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1644 -2.0625 -2.6075 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8436 -3.9447 -1.1790 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9941 -2.0607 3.2145 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3240 -2.1651 1.2098 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3764 -2.3742 2.9430 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7528 0.6171 -3.1599 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2721 -4.4604 0.9713 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8442 -4.5119 1.7827 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -4.6523 2.7307 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 0 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 0 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 > 44559173 > 1.6 > 1 18 51 61 49 42 39 55 95 25 37 38 58 54 91 20 67 59 63 79 64 44 77 90 73 12 47 14 80 33 8 87 35 36 68 22 24 82 26 65 74 34 93 72 15 27 70 50 9 7 41 2 88 31 66 10 85 32 53 21 94 45 81 92 62 23 19 57 86 17 43 75 48 76 29 6 96 71 16 56 60 83 84 28 46 52 78 4 89 30 3 40 69 13 5 11 > 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 > 0 > 3 > 2 > 0 > 0 > 1 > 1 > 02A7EB4500000001 > 18.6211 > 50.81 > 107951 10 18261972746795392185 13941206 138 18260838055359773506 14114211 68 18041268916309152607 14251740 79 18409448111367989744 14251757 17 17917991659643593772 14251757 5 18272378585155134828 15322534 239 18337114445760306962 15463212 79 18261395512097937448 20600515 1 17322631590617132504 22907989 373 17824556385475516410 23559900 14 17703498944457189624 474144 1 17976529516592808755 484985 159 16557929843707420596 5282940 2 18119518847743208610 > 443.98 9.18 4.82 2.46 13.88 1.97 0.44 -4.27 7.68 -4.19 -2.59 0.48 1.32 -1.93 > 838.041 > 273.2 > 2 5 10 $$$$