69671755 -OEChem-03282411043D 81 84 0 1 0 0 0 0 0999 V2000 -4.3392 0.0751 -0.2085 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5195 -1.8724 0.8542 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8450 -1.7208 2.3543 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1366 3.8197 2.2400 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5994 -2.0326 1.6351 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3204 -2.4620 -1.7389 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2472 -4.1894 -0.5344 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3487 -2.0924 0.1045 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2338 1.4567 0.8783 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6622 -2.7322 -0.3785 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1346 -1.2707 -0.6353 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5869 -1.4338 -2.0881 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1065 -1.3192 -2.2200 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9013 -2.1977 0.3074 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8136 -2.2830 -1.2724 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3763 3.5535 0.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1989 -1.8839 1.1900 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5766 2.6639 0.8046 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2265 0.7707 0.1794 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0636 4.9639 -0.1899 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4608 1.5831 0.2348 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5654 2.8734 -0.2392 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0751 5.1106 -1.3636 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2240 2.9294 1.3812 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9580 2.1890 0.9697 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3073 0.4354 0.1958 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8058 0.2718 1.4766 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8928 -0.7099 0.7745 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1371 1.2765 1.4762 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1818 0.9739 -0.7224 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7923 6.5739 -1.7032 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6029 -0.8086 1.4397 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0027 1.9855 1.8714 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0476 1.6829 -0.3271 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4917 -3.9207 -0.5283 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7880 -1.8681 0.7150 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6903 -2.5019 -1.4448 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1524 6.6987 -2.8879 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2550 -4.8810 0.6301 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9622 -3.5365 -0.6352 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3528 -3.1530 -1.1821 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0174 -3.0177 -1.5330 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0722 -1.5430 -0.5698 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2672 -2.4146 -2.4608 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1204 -0.6716 -2.7221 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4058 -1.5265 -3.2533 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4150 -0.2911 -1.9939 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6300 -3.2427 0.1166 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6533 -1.9708 1.3495 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8954 -2.1453 -1.3509 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5949 -3.3215 -1.5478 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9898 5.4990 -0.4366 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6555 5.4630 0.6974 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4073 3.2775 -0.7852 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1312 4.6078 -1.1208 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4827 4.6021 -2.2469 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2701 0.5089 -0.3004 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8425 0.2505 1.9693 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9474 1.1193 2.1829 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2400 0.5965 -1.7392 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3527 7.0777 -0.8346 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7311 7.0893 -1.9370 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3068 -1.7454 1.8972 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9494 2.3676 2.8875 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2554 1.8370 -1.0547 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -4.4396 -1.4522 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0928 -1.7239 1.6362 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5307 -1.4302 -1.5867 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0825 -2.8807 -2.3952 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1129 6.2183 -2.6758 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3419 7.7531 -3.1121 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2751 6.2329 -3.7816 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6132 -4.4891 1.5867 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1951 -5.1211 0.7500 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7868 -5.8226 0.4525 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3602 -3.1076 0.2891 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1156 -2.8037 -1.4352 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5689 -4.4181 -0.8697 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7101 -2.3725 -2.0330 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2166 -3.0463 -0.4645 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0417 -4.0190 -1.9700 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 19 1 0 0 0 0 2 17 1 0 0 0 0 2 67 1 0 0 0 0 3 17 2 0 0 0 0 4 24 2 0 0 0 0 5 36 2 0 0 0 0 6 41 1 0 0 0 0 6 42 1 0 0 0 0 7 41 2 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 9 21 1 0 0 0 0 9 27 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 11 43 1 0 0 0 0 12 13 1 0 0 0 0 12 44 1 0 0 0 0 12 45 1 0 0 0 0 13 15 1 0 0 0 0 13 46 1 0 0 0 0 13 47 1 0 0 0 0 14 48 1 0 0 0 0 14 49 1 0 0 0 0 15 50 1 0 0 0 0 15 51 1 0 0 0 0 16 18 2 0 0 0 0 16 20 1 0 0 0 0 16 22 1 0 0 0 0 18 24 1 0 0 0 0 19 29 2 0 0 0 0 19 30 1 0 0 0 0 20 23 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 21 22 2 0 0 0 0 21 26 1 0 0 0 0 22 54 1 0 0 0 0 23 31 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 24 25 1 0 0 0 0 25 33 2 0 0 0 0 25 34 1 0 0 0 0 26 28 2 0 0 0 0 26 57 1 0 0 0 0 27 32 2 0 0 0 0 27 58 1 0 0 0 0 28 32 1 0 0 0 0 28 36 1 0 0 0 0 29 33 1 0 0 0 0 29 59 1 0 0 0 0 30 34 2 0 0 0 0 30 60 1 0 0 0 0 31 38 1 0 0 0 0 31 61 1 0 0 0 0 31 62 1 0 0 0 0 32 63 1 0 0 0 0 33 64 1 0 0 0 0 34 65 1 0 0 0 0 35 39 1 0 0 0 0 35 40 1 0 0 0 0 35 66 1 0 0 0 0 37 41 1 0 0 0 0 37 68 1 0 0 0 0 37 69 1 0 0 0 0 38 70 1 0 0 0 0 38 71 1 0 0 0 0 38 72 1 0 0 0 0 39 73 1 0 0 0 0 39 74 1 0 0 0 0 39 75 1 0 0 0 0 40 76 1 0 0 0 0 40 77 1 0 0 0 0 40 78 1 0 0 0 0 42 79 1 0 0 0 0 42 80 1 0 0 0 0 42 81 1 0 0 0 0 M END > 69671755 > 1.4 > 1 197 175 170 25 110 149 80 88 28 86 61 157 152 57 135 172 65 164 174 38 121 59 180 171 136 105 6 134 26 45 84 78 159 71 68 16 51 102 185 203 99 178 173 186 128 97 147 113 131 100 77 192 187 55 200 195 8 74 23 130 118 76 202 201 177 168 179 184 37 96 167 56 199 166 62 142 75 153 183 162 165 10 104 163 148 189 109 127 32 129 69 116 194 52 144 141 30 140 119 124 115 39 126 21 94 63 193 137 154 46 31 106 123 98 108 107 85 169 33 190 47 160 50 138 7 205 133 182 114 91 83 67 4 79 58 92 9 90 117 198 204 27 122 22 196 151 111 161 35 176 41 17 15 145 40 132 158 11 36 13 82 60 143 103 191 146 53 95 112 44 64 73 139 70 93 24 2 155 12 181 14 49 125 87 29 150 120 156 34 42 72 43 19 48 20 89 101 66 3 188 81 18 54 5 > 44 1 -0.36 10 -0.66 11 0.28 14 0.3 15 0.3 16 -0.18 17 0.78 18 -0.24 19 0.08 2 -0.65 20 0.18 21 -0.2 22 -0.15 24 0.57 25 0.09 26 -0.11 27 -0.18 28 0.01 29 -0.15 3 -0.57 30 -0.15 32 -0.15 33 -0.15 34 -0.15 35 0.3 36 0.62 37 0.36 4 -0.57 41 0.66 42 0.28 5 -0.57 54 0.15 57 0.15 58 0.15 59 0.15 6 -0.43 60 0.15 63 0.15 64 0.15 65 0.15 67 0.5 7 -0.57 8 -0.66 9 0.33 > 15.2 > 13 1 1 acceptor 1 3 acceptor 1 38 hydrophobe 1 4 acceptor 1 5 acceptor 1 7 acceptor 1 9 cation 3 2 3 17 anion 3 35 39 40 hydrophobe 5 9 16 18 21 22 rings 6 19 25 29 30 33 34 rings 6 8 11 12 13 14 15 rings 6 9 21 26 27 28 32 rings > 42 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 04271B4B00000001 > 105.9164 > 66.073 > 10319688 140 18339080505256542856 10462674 296 18339924805569436608 10622 236 18343298145908390633 11227688 84 18117002074201827427 117089 54 18342183206685182290 13690498 29 18045227033620401620 14004853 49 17251757144326701277 15264996 151 18334013869882140538 19301676 85 17692805996345131839 19301679 30 18272379672509796043 19319366 153 17911512422126128564 20764821 26 18269573666542113066 20775530 9 18271516503556602011 23522609 53 17839207413225689881 255183 451 18412267224869328694 3534868 343 18193284211606439461 4394409 98 16028445403478114822 4435113 14 17971481938637685027 4461854 278 17775284976197658654 6058803 2 18199488626403501912 6677587 24 17179357546407039541 > 808.31 16.8 9.22 2.15 25.45 13.28 0.36 -28.48 -1.47 -10.06 5.65 1.86 1.27 0.24 > 1712.703 > 449.4 > 2 5 10 $$$$