42475 -OEChem-05042418573D 57 58 0 1 0 0 0 0 0999 V2000 -3.1526 1.3034 -1.0015 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7112 2.4224 0.6186 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5622 1.5444 3.4353 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5570 -0.7891 1.4925 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1705 -2.8570 0.7886 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1798 1.8767 -1.9555 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7421 1.5910 -1.4827 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6836 3.2754 -1.5260 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9031 2.5215 -0.1990 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7134 1.5412 0.0708 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2432 0.2827 -2.0922 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6138 1.9216 0.6390 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9944 -0.9638 -1.7214 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3383 1.1270 1.4402 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6734 1.5149 2.0111 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5011 -2.0695 -1.1431 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7863 0.5190 1.6571 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3343 -3.2692 -0.7972 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9541 0.3118 0.1490 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0100 -0.7403 -0.2058 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3375 -3.6064 0.7002 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2305 -0.8991 -1.7106 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8994 -2.4914 1.5875 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2784 -1.9611 -2.0081 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3240 -2.1060 1.2536 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4105 1.6257 -2.9955 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0983 2.4023 -1.8486 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5993 3.6126 -2.0200 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9431 4.0780 -1.5137 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7787 2.8284 0.3789 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9951 0.5451 0.4275 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8171 0.1560 -1.8379 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2786 0.3679 -3.1863 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9957 2.9073 0.3839 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0526 -0.9618 -1.9760 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9548 0.1447 1.7066 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9709 2.5176 1.6823 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5557 -2.1111 -0.8927 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7314 0.8660 2.0942 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5797 -0.4463 2.1390 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 -4.1288 -1.3418 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3621 -3.1491 -1.1584 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2252 1.2683 -0.3147 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0051 -0.0017 -0.3007 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7100 -1.7051 0.2218 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9604 -0.4661 0.2691 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3159 -3.8364 1.0272 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9284 -4.5190 0.8475 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8915 2.2105 3.6648 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2874 -1.1756 -2.1962 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5504 0.0564 -2.1419 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2608 -1.6051 1.5126 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8863 -2.8146 2.6345 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2420 -1.6978 -1.5602 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9715 -2.9360 -1.6159 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4215 -2.0595 -3.0887 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4730 -0.5306 1.2552 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 9 1 0 0 0 0 2 10 1 0 0 0 0 3 15 1 0 0 0 0 3 49 1 0 0 0 0 4 25 1 0 0 0 0 4 57 1 0 0 0 0 5 25 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 26 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 27 1 0 0 0 0 8 9 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 10 12 1 0 0 0 0 10 31 1 0 0 0 0 11 13 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 14 2 3 0 0 0 12 34 1 0 0 0 0 13 16 2 3 0 0 0 13 35 1 0 0 0 0 14 15 1 0 0 0 0 14 36 1 0 0 0 0 15 17 1 0 0 0 0 15 37 1 0 0 0 0 16 18 1 0 0 0 0 16 38 1 0 0 0 0 17 19 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 21 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 20 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 22 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 23 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 22 24 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 23 25 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 24 54 1 0 0 0 0 24 55 1 0 0 0 0 24 56 1 0 0 0 0 M END > 42475 > 1.2 > 1 87 36 46 47 114 58 24 43 132 111 136 152 115 154 113 118 26 53 106 4 141 75 31 134 147 121 9 39 29 119 73 100 158 49 59 92 91 103 42 19 99 74 155 37 129 145 84 142 153 25 98 149 156 104 94 28 159 66 148 137 128 133 64 56 12 135 45 95 83 22 138 55 126 38 21 143 14 125 144 40 51 60 10 77 78 127 13 117 6 82 101 157 102 97 62 109 7 65 20 130 146 150 3 123 105 151 69 85 54 81 89 68 124 71 108 18 2 35 131 8 15 41 17 63 72 61 30 16 80 90 23 120 32 48 76 96 34 79 33 86 88 67 57 5 110 70 50 140 11 27 107 112 122 139 116 52 93 44 > 23 1 -0.52 10 0.42 11 0.14 12 -0.29 13 -0.29 14 -0.29 15 0.42 16 -0.29 18 0.14 2 -0.54 23 0.06 25 0.66 3 -0.68 34 0.15 35 0.15 36 0.15 38 0.15 4 -0.65 49 0.4 5 -0.57 57 0.5 6 0.26 9 0.52 > 13 > 11 1 1 acceptor 1 2 acceptor 1 24 hydrophobe 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 3 4 5 25 anion 4 16 18 21 23 hydrophobe 4 17 19 20 22 hydrophobe 7 1 2 6 7 8 9 10 rings > 25 > 5 > 0 > 0 > 2 > 0 > 1 > 1 > 0000A5EB00000001 > 31.6264 > 55.907 > 10764073 3 17773622488608318403 11578080 2 17469604006077523893 12788726 201 17822853203114057706 13135754 10 18260551142959507131 14932701 244 17605839351194331628 15163728 17 17392186326828706981 23419403 2 17915762906592874479 35225 105 18116410627382404835 4058900 60 17687753739893293852 7097593 13 17327175958511783627 9709674 26 17344598587932344172 9981440 41 16264268034844471616 > 485.14 9.39 4.47 2.71 16.4 2.31 -0.8 3.63 2.22 -5.37 -0.12 1.75 -0.64 4.34 > 960.039 > 284.2 > 2 5 10 $$$$