44246404 -OEChem-05112419053D 53 55 0 1 0 0 0 0 0999 V2000 1.8180 1.7110 2.9861 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6579 2.7788 0.2063 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4603 -2.1070 1.5409 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1059 -1.4766 0.9681 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7775 -0.5756 -0.0091 N 0 0 1 0 0 0 0 0 0 0 0 0 0.1810 1.6690 -0.7109 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1585 0.5095 -1.5703 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0777 2.2246 1.5782 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3702 0.4368 0.9825 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4401 1.0820 -0.5243 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0087 1.0665 0.7075 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4719 -0.0770 -1.3586 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1816 -0.9423 0.1346 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4047 1.6680 -2.0517 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3144 1.6854 1.8663 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4401 -2.3071 -0.4986 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9573 0.3013 -2.4487 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5471 2.2577 0.3352 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0610 -0.1749 -1.5365 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8948 -2.7231 -0.3432 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7535 -0.9315 -0.4057 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3886 0.1424 -1.8235 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7736 -1.3707 0.4383 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4088 -0.2970 -0.9797 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1013 -1.0535 0.1512 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0792 -2.3871 1.7617 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4353 -1.1095 0.6037 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1085 1.2485 1.0339 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3477 -0.0548 1.9627 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5682 -0.8971 -2.0776 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2088 0.6828 -1.6515 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8492 -0.1782 -0.2834 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4322 -1.0255 1.2006 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7989 0.5773 -2.5132 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3423 2.0157 -2.7748 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2139 2.4074 -2.0952 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7995 -3.0662 -0.0332 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2044 -2.2965 -1.5682 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3421 0.3594 -3.4752 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1712 -0.4616 -2.4821 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4265 2.6496 2.3513 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5625 -2.0043 -0.8291 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1731 -2.7915 0.7133 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0599 -3.7033 -0.8013 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7060 -1.1554 -0.2363 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6394 0.7335 -2.7004 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4158 -0.0124 -1.2645 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0136 -2.9786 2.6809 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5033 -1.4710 1.9325 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6581 -3.0015 0.9585 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1047 -1.5290 1.3620 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7268 -1.5497 -0.3560 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5738 -0.0232 0.6236 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 2 18 2 0 0 0 0 3 23 1 0 0 0 0 3 26 1 0 0 0 0 4 25 1 0 0 0 0 4 27 1 0 0 0 0 5 9 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 6 10 1 0 0 0 0 6 14 1 0 0 0 0 6 18 1 0 0 0 0 7 10 1 0 0 0 0 7 12 1 0 0 0 0 7 34 1 0 0 0 0 8 15 1 0 0 0 0 8 18 1 0 0 0 0 8 41 1 0 0 0 0 9 11 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 11 2 0 0 0 0 11 15 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 16 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 17 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 16 20 1 0 0 0 0 16 37 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 19 21 2 0 0 0 0 19 22 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 21 23 1 0 0 0 0 21 45 1 0 0 0 0 22 24 2 0 0 0 0 22 46 1 0 0 0 0 23 25 2 0 0 0 0 24 25 1 0 0 0 0 24 47 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 M END > 44246404 > 0.8 > 1 30 146 145 23 8 126 55 97 111 46 67 43 89 129 84 58 137 85 52 150 47 135 91 133 61 110 15 144 107 75 102 116 93 118 104 121 101 28 142 38 40 103 82 16 50 33 140 34 3 60 109 92 65 42 139 79 98 78 71 36 154 73 117 127 49 105 51 63 54 114 11 10 31 48 143 64 88 5 7 81 90 26 74 77 25 29 123 32 66 21 113 68 130 39 138 70 69 128 6 95 44 108 152 76 17 27 62 149 141 131 12 56 83 59 20 35 53 2 132 14 136 57 124 106 4 80 86 72 41 24 13 151 115 112 87 119 96 99 9 153 148 100 120 18 19 45 134 147 125 37 22 94 122 > 30 1 -0.57 10 0.21 11 -0.12 12 0.64 13 0.27 14 0.3 15 0.62 17 0.14 18 0.69 19 -0.14 2 -0.57 21 -0.15 22 -0.15 23 0.08 24 -0.15 25 0.08 26 0.28 27 0.28 3 -0.36 34 0.4 4 -0.36 41 0.37 45 0.15 46 0.15 47 0.15 5 -0.81 6 -0.47 7 -0.87 8 -0.49 9 0.41 > 7.8 > 12 1 1 acceptor 1 2 acceptor 1 20 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 cation 1 7 cation 1 7 donor 1 8 donor 6 19 21 22 23 24 25 rings 6 5 7 9 10 11 12 rings 6 6 8 10 11 15 18 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 8 > 02A3258400000001 > 82.9871 > 60.941 > 10369192 42 17467629734065533172 10674148 151 17676769786145462296 11140007 195 18335703909753897641 11640471 11 15623980675545672841 11961588 58 7781508201238099892 12422481 6 16986068702807726283 12633257 1 16845292782140748292 12760667 363 18271805679631168406 13103583 49 17561084734637793471 13402501 40 18259985959518434478 13583140 156 17056683917604266851 13965767 371 15192236320397159139 14251740 79 18041564637671194098 14251764 30 18408886247709400647 14844126 61 17486757598872301398 17492 54 12107789626661553990 17980427 23 14476953506392861105 192875 21 15051189972801508059 20465049 17 16660649600055656779 20739085 24 16773508971669018072 23175994 123 18411131455011680021 23559900 14 18261105322289380557 24893992 56 18335146415374209457 2838139 119 9079118834759142954 3004659 81 17458064872145883782 3027735 51 18266746770655018314 437815 12 18334860532410962843 484985 159 18338517413432180499 513202 73 17273706339070965110 > 512.25 11.99 2.86 2.24 6.39 0.12 -0.31 12.41 0.77 1.21 -1.1 -0.19 -0.88 1.99 > 1077.626 > 285.3 > 2 5 10 $$$$