16760536 -OEChem-03282417073D 87 87 0 1 0 0 0 0 0999 V2000 5.5408 -0.7484 -1.0770 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9872 0.8073 -2.9039 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9132 -1.3214 -1.0245 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6524 -5.9586 2.8084 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7166 -4.7705 2.6279 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1619 -3.1682 -1.4284 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1993 -0.4209 -1.4233 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1929 -1.0441 -0.4197 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0298 1.1004 -1.6493 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2694 -2.5961 -0.4217 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6511 1.5290 -2.1590 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3012 -0.5086 1.0122 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0658 1.6345 -2.6424 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1678 2.9199 -1.7433 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2784 -3.3521 0.4476 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3553 3.6072 -2.8397 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5028 2.8478 -0.3923 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8391 -3.3036 0.0123 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7315 -4.0805 1.4857 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8571 3.3960 0.7879 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7942 1.4258 3.3543 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9679 -0.7713 -2.4170 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5784 -0.7598 -1.0077 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3403 1.8750 3.5994 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0493 3.1891 1.9837 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0887 4.2171 1.0398 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4579 2.0356 2.3335 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5783 2.4554 2.5674 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2059 2.2940 1.3817 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8909 -4.9369 2.3495 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7001 0.6147 -0.4272 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4968 1.1996 4.6985 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4781 -0.4161 -2.4004 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1475 0.9776 0.7413 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1693 -2.1338 -3.0145 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9445 3.4170 0.6834 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1520 -2.9503 -2.6246 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1509 -2.5078 -1.6393 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0462 4.2064 -0.2594 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0187 -0.9015 -2.3952 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1843 -0.7841 -0.7673 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2158 1.6065 -0.6951 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1461 -2.9522 -1.4537 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 -2.8919 -0.1383 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2565 -0.7932 1.4657 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2316 0.5814 1.0373 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4959 -0.8910 1.6473 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0853 1.4770 -2.2760 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9422 2.7089 -2.8143 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9716 1.1363 -3.6139 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0735 3.5304 -1.6620 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6712 -1.6972 -1.2406 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1238 4.6415 -2.5641 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9070 3.6182 -3.7860 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4081 3.0848 -3.0151 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5745 2.2739 -0.4247 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3670 -2.3845 0.3736 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2501 -4.1582 0.3516 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7748 -3.3096 -1.0816 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7971 -4.1049 1.7021 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7400 0.4473 2.8771 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4886 -0.0534 -3.0649 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9844 -1.3985 -0.3385 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1690 1.1248 4.2183 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3316 2.8066 4.1810 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9554 4.0528 2.6388 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8156 5.2351 1.3392 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7382 4.2993 0.1654 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6897 3.7717 1.8410 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5596 1.1495 1.7118 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6253 3.4434 3.0261 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2710 1.3252 -1.0177 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5216 0.8410 4.5495 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9655 0.4472 5.2918 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5432 2.1207 5.2908 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3182 0.5975 -2.0180 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0535 -0.4543 -3.4100 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9070 -1.1079 -1.7710 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4983 -2.4628 -3.8034 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6040 0.1833 1.2355 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3273 4.1129 1.4422 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8378 3.0588 0.1612 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2837 -3.9249 -3.0804 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1898 4.6345 0.2728 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6069 5.0300 -0.7130 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6628 3.5743 -1.0671 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1452 -6.5601 3.3942 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 52 1 0 0 0 0 2 11 2 0 0 0 0 3 23 1 0 0 0 0 3 38 1 0 0 0 0 4 30 1 0 0 0 0 4 87 1 0 0 0 0 5 30 2 0 0 0 0 6 38 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 40 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 8 41 1 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 9 42 1 0 0 0 0 10 15 1 0 0 0 0 10 43 1 0 0 0 0 10 44 1 0 0 0 0 11 14 1 0 0 0 0 12 45 1 0 0 0 0 12 46 1 0 0 0 0 12 47 1 0 0 0 0 13 48 1 0 0 0 0 13 49 1 0 0 0 0 13 50 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 14 51 1 0 0 0 0 15 18 1 0 0 0 0 15 19 2 0 0 0 0 16 53 1 0 0 0 0 16 54 1 0 0 0 0 16 55 1 0 0 0 0 17 20 2 0 0 0 0 17 56 1 0 0 0 0 18 57 1 0 0 0 0 18 58 1 0 0 0 0 18 59 1 0 0 0 0 19 30 1 0 0 0 0 19 60 1 0 0 0 0 20 25 1 0 0 0 0 20 26 1 0 0 0 0 21 24 1 0 0 0 0 21 28 1 0 0 0 0 21 32 1 0 0 0 0 21 61 1 0 0 0 0 22 23 1 0 0 0 0 22 33 1 0 0 0 0 22 35 1 0 0 0 0 22 62 1 0 0 0 0 23 31 1 0 0 0 0 23 63 1 0 0 0 0 24 27 1 0 0 0 0 24 64 1 0 0 0 0 24 65 1 0 0 0 0 25 27 2 0 0 0 0 25 66 1 0 0 0 0 26 67 1 0 0 0 0 26 68 1 0 0 0 0 26 69 1 0 0 0 0 27 70 1 0 0 0 0 28 29 2 0 0 0 0 28 71 1 0 0 0 0 29 34 1 0 0 0 0 29 36 1 0 0 0 0 31 34 2 0 0 0 0 31 72 1 0 0 0 0 32 73 1 0 0 0 0 32 74 1 0 0 0 0 32 75 1 0 0 0 0 33 76 1 0 0 0 0 33 77 1 0 0 0 0 33 78 1 0 0 0 0 34 80 1 0 0 0 0 35 37 2 0 0 0 0 35 79 1 0 0 0 0 36 39 1 0 0 0 0 36 81 1 0 0 0 0 36 82 1 0 0 0 0 37 38 1 0 0 0 0 37 83 1 0 0 0 0 39 84 1 0 0 0 0 39 85 1 0 0 0 0 39 86 1 0 0 0 0 M END > 16760536 > 1.6 > 1 54 135 2 136 27 128 168 83 34 60 159 185 15 122 144 139 181 137 8 86 166 142 170 21 176 110 125 157 12 79 80 121 57 70 116 134 149 40 177 93 138 87 58 69 55 172 132 49 165 13 150 107 146 78 50 123 35 48 161 71 64 63 158 72 174 140 126 119 52 112 167 95 97 153 75 66 53 84 133 103 65 117 3 102 44 118 46 51 147 145 109 4 127 151 100 25 115 180 106 59 188 90 98 36 89 94 18 45 6 77 179 56 28 39 10 73 143 162 81 14 82 164 154 105 43 183 175 99 5 31 9 156 38 24 29 85 130 169 171 92 62 37 96 47 16 11 22 91 30 104 108 114 187 88 182 141 32 42 101 113 67 131 120 129 20 184 152 61 124 26 68 186 74 111 19 23 33 178 7 76 163 173 155 148 160 17 41 > 43 1 -0.68 10 0.14 11 0.45 14 0.2 15 -0.28 17 -0.29 18 0.14 19 -0.14 2 -0.57 20 -0.14 21 0.14 22 0.14 23 0.42 24 0.14 25 -0.15 26 0.14 27 -0.29 28 -0.29 29 -0.14 3 -0.43 30 0.71 31 -0.29 34 -0.15 35 -0.29 36 0.14 37 -0.14 38 0.71 4 -0.65 5 -0.57 52 0.4 56 0.15 6 -0.57 60 0.15 66 0.15 7 0.28 70 0.15 71 0.15 72 0.15 79 0.15 80 0.15 83 0.15 87 0.5 9 0.06 > 15.6 > 16 1 1 acceptor 1 1 donor 1 12 hydrophobe 1 13 hydrophobe 1 16 hydrophobe 1 18 hydrophobe 1 2 acceptor 1 26 hydrophobe 1 32 hydrophobe 1 39 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 acceptor 3 4 5 30 anion 4 21 24 27 28 hydrophobe 6 3 22 23 35 37 38 rings > 39 > 7 > 0 > 5 > 0 > 0 > 1 > 5 > 00FFBED800000001 > 78.9014 > 81.298 > 11285246 1 18198634408740893647 11434127 23 16443922681208940180 12147406 95 17129837647515243437 14040222 75 15384125739629627582 15297060 5 16412682046748337931 161222 10 17702409285141024512 19315092 285 17981568797447538999 20764821 26 18051685839530755419 66674814 147 18334572495051096208 86090 222 17261860565628480427 > 767.39 10.41 7.89 4.75 4.49 6.09 2.85 4.48 -6.58 -2.04 4.85 1.16 0.34 -7.94 > 1526.029 > 454.8 > 2 5 10 $$$$