53248432 -OEChem-04262415293D 57 56 0 1 0 0 0 0 0999 V2000 -3.9332 -2.0911 -2.0691 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0752 -2.0598 0.4769 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8887 2.7257 2.0785 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6895 2.1636 -2.1010 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3282 3.5901 -0.3733 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6514 -2.2406 -0.2002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6854 -1.9184 -1.2802 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7849 -1.9085 -0.6206 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1170 -2.3367 -0.9183 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8302 -2.2624 0.4389 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2554 -1.8721 0.0329 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7242 -1.6254 0.3066 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3377 -2.1227 1.0887 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7428 2.7847 0.9881 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1594 2.1895 0.9728 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7406 -0.1263 0.1913 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7522 -1.6823 0.7047 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8501 2.2433 -0.1297 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1676 0.6912 1.0881 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5772 2.8058 -0.1252 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7782 -1.9110 1.8033 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4946 2.2115 -1.1954 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9074 2.7517 -1.1579 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8844 -1.6846 0.7149 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7127 -3.3069 0.0499 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6521 -0.8499 -1.5270 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3974 -2.4302 -2.2084 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0221 -2.4449 -1.5477 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8424 -0.8428 -0.8513 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1565 -3.4192 -0.7449 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7949 -3.3393 0.6426 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5757 -1.7534 1.3767 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2667 -0.8053 -0.2248 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5243 -2.4136 -0.8827 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1772 -1.9389 1.2033 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3520 -3.1934 1.3282 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0482 -1.6039 2.0115 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2738 2.5908 1.9621 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8111 3.8773 0.9098 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6762 2.5069 0.0591 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2473 0.3016 -0.6703 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0664 -2.2229 -0.1958 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7410 -0.6165 0.4475 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3147 2.4584 -1.1000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7777 1.1528 -0.0491 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6693 0.2633 1.9550 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0244 2.6320 0.8621 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5331 3.8949 -0.2518 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5799 -2.6250 -2.8010 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4172 -1.6523 1.2913 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8418 -2.9724 2.0628 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7682 -1.5801 1.4743 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5143 -1.3518 2.7065 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5597 1.1311 -1.0573 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0790 2.4177 -2.1879 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9032 3.6929 1.9786 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6109 2.4990 -2.0724 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 49 1 0 0 0 0 2 12 1 0 0 0 0 2 50 1 0 0 0 0 3 15 1 0 0 0 0 3 56 1 0 0 0 0 4 23 1 0 0 0 0 4 57 1 0 0 0 0 5 23 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 9 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 10 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 12 1 0 0 0 0 9 30 1 0 0 0 0 10 11 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 13 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 16 1 0 0 0 0 12 35 1 0 0 0 0 13 17 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 15 1 0 0 0 0 14 18 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 19 1 0 0 0 0 15 40 1 0 0 0 0 16 19 2 0 0 0 0 16 41 1 0 0 0 0 17 21 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 20 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 46 1 0 0 0 0 20 22 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 22 23 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 M END > 53248432 > 1.2 > 1 154 135 22 25 55 137 125 79 99 24 133 101 108 102 85 142 152 26 112 6 75 56 126 33 107 156 77 159 89 111 45 27 5 54 62 147 48 87 162 136 38 167 160 4 90 168 116 19 66 12 39 143 120 61 106 98 157 130 150 10 100 129 145 118 72 47 104 113 78 140 16 93 34 44 59 119 95 20 153 2 74 40 109 151 161 71 43 76 37 67 64 141 170 149 15 121 8 132 35 58 155 42 68 65 50 3 53 97 52 49 115 163 128 70 11 57 94 28 63 148 146 14 29 127 92 96 30 103 88 84 158 9 124 164 138 122 41 51 32 31 144 123 114 110 105 86 13 69 7 73 46 23 91 166 131 60 80 21 82 139 169 81 36 83 117 165 134 18 17 > 18 1 -0.68 12 0.42 15 0.42 16 -0.29 19 -0.29 2 -0.68 22 0.06 23 0.66 3 -0.68 4 -0.65 41 0.15 46 0.15 49 0.4 5 -0.57 50 0.4 56 0.4 57 0.5 9 0.28 > 15 > 11 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 21 hydrophobe 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 3 4 5 23 anion 4 14 18 20 22 hydrophobe > 23 > 3 > 0 > 1 > 0 > 0 > 1 > 1 > 032C81B000000001 > 14.4352 > 55.889 > 10087517 78 18341881971096381314 13941206 138 17611203932550157908 14117953 113 17834403319472044405 14295343 760 17772215054428849510 14784336 7 17766266957560705854 16120349 306 18269289017326127593 17627616 140 18264491870038163520 18336668 15 18409162195600784448 21360443 120 17898296263023191660 5282940 2 18335996353591889788 57828716 94 17386015001155389116 7064713 232 18057328279727357400 > 443.98 12.01 5.32 1.69 14.05 3.63 -0.16 -7.22 5.49 0.63 -0.87 0.1 0.44 -4.96 > 829.645 > 276.2 > 2 5 10 $$$$