69933352 -OEChem-04252410283D 62 62 0 1 0 0 0 0 0999 V2000 -0.7778 1.1000 -1.0389 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9850 0.8330 -2.2494 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0982 -1.8999 -2.6669 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5250 -2.0687 0.6267 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4278 -2.5290 -0.2176 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7433 -0.1282 -1.7867 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1496 0.2070 -3.1491 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7822 1.3477 -2.8081 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0300 2.0981 -1.7601 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1377 -0.7197 -1.8662 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6734 -1.0806 -0.4752 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7776 2.9278 -0.7788 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1992 -1.2246 -0.4580 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7043 -1.6128 0.9331 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0894 3.9130 -0.0524 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2217 -1.7961 0.9425 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2320 3.9401 1.2813 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7238 -2.2147 2.3152 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4589 2.9871 2.2125 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3249 1.7189 2.3835 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2379 0.5146 2.5635 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7206 0.2857 2.6162 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2024 -0.7322 1.5782 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7172 -0.9466 1.6073 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1662 -1.9416 0.5610 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1048 -2.9786 -0.3136 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0689 -0.8159 -1.2600 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9275 0.5602 -3.8368 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3509 -0.6568 -3.5967 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0410 1.9746 -3.6662 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7725 2.7210 -2.2771 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8112 0.0025 -2.3442 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4045 -0.3057 0.2523 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2186 -2.0199 -0.1364 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3254 2.2632 -0.1067 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5279 3.5099 -1.3285 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5094 -1.9877 -1.1811 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6619 -0.2792 -0.7662 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4241 0.3058 -2.9385 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4215 -0.8392 1.6573 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2215 -2.5450 1.2512 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0122 -2.2056 -2.7913 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6257 4.6472 -0.6481 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7113 -0.8603 0.6489 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5100 -2.5575 0.2085 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8904 4.6847 1.7215 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2779 -3.1660 2.6229 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8111 -2.3386 2.2995 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4786 -1.4601 3.0694 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5156 3.4793 3.1924 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4950 2.8574 1.8978 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4105 1.7845 2.4040 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4083 -0.3482 2.7031 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3182 1.1937 2.5260 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9496 -0.1096 3.6148 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6940 -1.6918 1.7398 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9070 -0.3934 0.5763 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0170 -1.3228 2.5915 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2264 0.0045 1.4160 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7188 -3.9892 -0.1500 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9008 -2.6473 -1.3363 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1866 -2.9864 -0.1565 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 9 1 0 0 0 0 2 8 1 0 0 0 0 2 39 1 0 0 0 0 3 10 1 0 0 0 0 3 42 1 0 0 0 0 4 25 1 0 0 0 0 4 26 1 0 0 0 0 5 25 2 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 27 1 0 0 0 0 7 8 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 9 1 0 0 0 0 8 30 1 0 0 0 0 9 12 1 0 0 0 0 9 31 1 0 0 0 0 10 11 1 0 0 0 0 10 32 1 0 0 0 0 11 13 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 15 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 14 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 16 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 17 2 0 0 0 0 15 43 1 0 0 0 0 16 18 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 19 1 0 0 0 0 17 46 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 20 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 20 21 2 0 0 0 0 20 52 1 0 0 0 0 21 22 1 0 0 0 0 21 53 1 0 0 0 0 22 23 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 23 24 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 24 25 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 26 60 1 0 0 0 0 26 61 1 0 0 0 0 26 62 1 0 0 0 0 M END > 69933352 > 1.6 > 6 9 112 77 50 64 61 95 41 38 44 92 57 113 72 104 111 103 87 1 98 74 82 47 84 28 59 58 109 86 106 85 2 30 70 102 110 99 108 80 76 12 94 93 29 101 97 51 24 75 37 18 8 31 107 73 25 33 71 16 14 22 49 45 21 7 81 19 79 32 39 20 78 90 17 13 55 11 63 48 35 65 96 91 83 68 15 52 27 66 100 36 40 42 5 62 4 60 105 43 67 56 88 3 34 69 10 53 89 26 46 54 23 > 25 1 -0.56 10 0.28 12 0.14 15 -0.29 17 -0.29 19 0.28 2 -0.68 20 -0.29 21 -0.29 22 0.14 24 0.06 25 0.66 26 0.28 3 -0.68 39 0.4 4 -0.43 42 0.4 43 0.15 46 0.15 5 -0.57 52 0.15 53 0.15 6 0.28 8 0.28 9 0.28 > 15 > 10 1 1 acceptor 1 18 hydrophobe 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 5 acceptor 4 11 13 14 16 hydrophobe 4 21 22 23 24 hydrophobe 5 1 6 7 8 9 rings > 26 > 2 > 2 > 2 > 0 > 0 > 1 > 1 > 042B192800000006 > 33.9677 > 50.748 > 10764073 3 16629972001368986385 107951 10 17194870139335340240 11607047 403 16390147367160189172 11954058 11 18268136738294473071 12156800 1 17771935768782911960 12422481 6 16200153157717217427 12633257 1 17131823291941639983 12778500 126 18261117426425086033 13135754 10 18126563427559001072 13773456 22 17022907839511394467 14251764 30 18260825986317601355 14932701 244 18339062810697899242 15664445 248 13118553117420434711 15721738 202 18408044009624094782 17492 54 14273458071772258539 17974551 9 16127225974678487475 20429585 67 18265037189430507560 35225 105 17626363646264303060 469060 322 17677618545087947178 539174 4 16266250475631063788 6823239 73 16515951688418655827 > 505.72 10.79 4.56 3.71 8.67 3.59 0.92 -19.16 -5.96 -2.84 -1.21 0.56 1.06 0.69 > 981.588 > 305.5 > 2 5 10 $$$$