6443527 -OEChem-04262418563D 55 54 0 1 0 0 0 0 0999 V2000 3.3325 2.8873 1.9035 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8157 -2.7431 -0.0602 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5109 -1.0759 0.7767 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7105 0.9517 0.0305 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0739 0.3272 0.3498 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3116 0.9431 -1.4511 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3791 0.2855 1.8484 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0265 1.6134 -1.8585 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6908 -0.4313 2.1306 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6556 -3.3849 -1.5481 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5873 -3.7443 -0.3839 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1488 2.2594 -1.0762 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1111 2.8964 -1.5890 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0164 -2.0194 -1.4031 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7864 -2.8493 -0.2690 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4348 2.5854 0.5127 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2762 -1.2361 0.9451 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3347 2.3313 -0.9291 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0577 -2.1019 0.8114 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1737 3.0538 -0.1700 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7881 1.1351 0.2954 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9207 0.1926 1.2429 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7749 -1.8760 -0.1089 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9390 0.4262 0.6068 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7190 1.9876 0.3934 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0949 -0.6937 -0.0514 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8598 0.8888 -0.1697 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1194 1.4116 -2.0276 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2601 -0.1006 -1.7863 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5696 -0.2303 2.3779 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4278 1.3062 2.2448 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8063 1.5453 -2.9228 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6562 -1.4668 1.7773 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5271 0.0733 1.6363 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8904 -0.4460 3.2066 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1158 -4.1615 -1.6222 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2138 -3.4082 -2.4922 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9539 -4.7663 -0.5435 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0250 -3.7729 0.5569 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3414 2.3525 -0.0108 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0409 3.9778 -1.4201 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2094 2.7573 -2.6724 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7305 -1.2188 -1.4494 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7114 -1.8426 -2.2318 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4676 -2.8325 -1.1161 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2694 3.1807 0.1221 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8983 -1.6190 1.7628 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8959 -1.2901 0.0410 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5276 1.2771 -1.1077 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3820 -2.1356 1.6633 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9458 4.1096 -0.0275 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9769 0.8482 -0.7384 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7422 0.4383 2.2862 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2333 3.8507 1.9937 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3287 -2.6525 0.7710 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 54 1 0 0 0 0 2 23 1 0 0 0 0 2 55 1 0 0 0 0 3 23 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 24 1 0 0 0 0 4 25 1 0 0 0 0 5 7 1 0 0 0 0 5 26 1 0 0 0 0 5 27 1 0 0 0 0 6 8 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 7 9 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 12 2 0 0 0 0 8 32 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 15 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 13 1 0 0 0 0 12 40 1 0 0 0 0 13 18 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 23 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 19 2 0 0 0 0 15 45 1 0 0 0 0 16 20 1 0 0 0 0 16 21 1 0 0 0 0 16 46 1 0 0 0 0 17 19 1 0 0 0 0 17 22 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 20 2 0 0 0 0 18 49 1 0 0 0 0 19 50 1 0 0 0 0 20 51 1 0 0 0 0 21 22 2 0 0 0 0 21 52 1 0 0 0 0 22 53 1 0 0 0 0 M END > 6443527 > 1.4 > 1 69 138 135 123 35 79 155 57 77 9 113 136 40 98 76 33 65 24 23 16 100 25 58 32 49 2 94 111 20 14 43 117 21 118 145 97 91 74 12 61 17 83 133 55 122 19 39 119 37 128 125 130 107 170 38 162 110 26 93 3 15 158 165 126 151 104 31 30 131 160 41 44 139 72 156 169 142 22 34 166 150 6 140 7 67 99 56 147 134 42 36 92 168 171 120 45 59 149 141 89 124 148 90 146 84 116 5 144 152 82 159 60 164 167 54 28 96 127 18 10 70 114 80 129 71 108 52 64 87 163 161 46 109 137 86 115 73 143 157 50 95 29 101 48 62 121 13 85 8 112 27 47 102 103 53 132 51 88 4 105 81 63 153 78 66 154 75 106 68 11 > 28 1 -0.68 11 0.14 12 -0.29 13 0.28 14 0.06 15 -0.29 16 0.56 17 0.28 18 -0.29 19 -0.29 2 -0.65 20 -0.29 21 -0.29 22 -0.29 23 0.66 3 -0.57 32 0.15 40 0.15 45 0.15 49 0.15 50 0.15 51 0.15 52 0.15 53 0.15 54 0.4 55 0.5 6 0.14 8 -0.29 > 14 > 8 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 9 hydrophobe 3 2 3 23 anion 4 10 11 14 15 hydrophobe 5 4 5 6 7 8 hydrophobe > 23 > 1 > 0 > 4 > 0 > 0 > 1 > 1 > 0062520700000001 > 7.3386 > 40.653 > 12422481 6 18261960747289737577 12661589 4 14854174050988878441 12717326 69 17536624016321196395 12788726 201 17116082937113136415 13075007 39 18114190726248635473 13122387 1 17979613668811206932 13402501 40 18191574268938985108 14251764 75 18127413564695956008 14363568 33 18341047398905082910 14765038 42 18200869695065365080 18785283 64 18409456890201930391 1979834 28 18409175428326717961 19930381 70 18051389813346764004 20429552 37 18050570643183840221 20765182 20 18339082579593728485 3493558 16 18199767876907743987 373842 8 18118971536525958115 6287921 2 18129941153023030575 > 455.72 10.87 5.13 1.92 16.26 1.19 0.2 -0.51 9.01 -5.38 -1.64 1.58 -0.4 1.81 > 859.992 > 279.8 > 2 5 10 $$$$