70689235 -OEChem-05052413123D 45 47 0 1 0 0 0 0 0999 V2000 3.3899 -0.7731 -0.8643 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8601 2.2555 1.0135 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1585 1.6359 -0.3670 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7167 -3.0653 0.0503 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0101 0.0893 2.3239 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1166 -0.1237 -0.2579 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5964 -1.4537 0.2582 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4729 -0.4928 0.0384 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0920 1.8840 -0.8970 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5039 1.5669 -0.6997 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1775 0.8943 0.8018 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5441 0.3246 -0.4634 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6534 0.6628 0.5462 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6490 -0.6868 -0.1602 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7391 -1.8641 0.8012 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0124 0.6155 -0.4679 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.3586 0.1773 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0633 -0.2270 -0.1422 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3480 0.2912 -0.2710 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8172 -0.0106 -0.0760 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.7897 -1.1938 -0.1584 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1284 0.8661 1.1372 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3828 2.2736 -0.9819 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5024 -2.1102 -1.3410 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8542 0.3252 1.6820 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5066 1.0515 -1.2837 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2633 0.7045 1.4531 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4372 -0.7658 -0.9176 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8883 -1.8880 1.4892 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6687 -1.8271 1.3775 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3875 2.5632 1.7702 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0945 1.4261 -0.5271 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4144 -2.1455 0.4224 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9352 0.5861 -0.9897 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3008 -1.4147 0.4250 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7781 -3.8006 0.6837 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8156 -0.8157 -0.2448 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7493 -1.7986 0.7560 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4450 1.7175 1.2153 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1518 1.2518 1.0791 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5450 3.2907 -1.3222 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5161 -1.5511 -2.2820 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2662 -2.8923 -1.4023 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5306 -2.6042 -1.2463 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2256 0.6744 3.0700 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 14 1 0 0 0 0 2 11 1 0 0 0 0 2 31 1 0 0 0 0 3 13 1 0 0 0 0 3 32 1 0 0 0 0 4 15 1 0 0 0 0 4 36 1 0 0 0 0 5 22 1 0 0 0 0 5 45 1 0 0 0 0 6 12 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 7 17 2 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 8 35 1 0 0 0 0 9 16 2 0 0 0 0 9 23 1 0 0 0 0 10 19 1 0 0 0 0 10 23 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 13 14 1 0 0 0 0 13 27 1 0 0 0 0 14 15 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 16 18 1 0 0 0 0 17 33 1 0 0 0 0 18 19 2 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 34 1 0 0 0 0 21 24 1 0 0 0 0 21 37 1 0 0 0 0 21 38 1 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 M END > 70689235 > 0.8 > 1 53 162 77 160 52 132 109 92 30 96 156 168 170 66 98 133 127 157 155 108 137 126 40 85 164 138 165 131 105 120 107 175 141 88 65 112 143 102 134 161 154 136 18 178 158 55 172 86 82 151 106 166 163 150 75 111 74 41 97 171 104 145 16 152 99 113 159 103 147 36 101 80 39 114 177 89 22 27 33 43 121 95 93 87 62 69 46 29 129 123 26 84 44 81 110 61 173 130 119 91 122 60 8 100 56 67 149 38 125 176 94 58 144 167 124 35 140 12 139 23 118 59 90 117 64 13 73 11 68 48 135 57 115 54 7 153 31 79 28 3 174 142 148 146 15 70 9 37 49 50 71 72 116 19 20 24 47 63 169 51 10 128 14 78 21 42 17 6 76 4 83 45 32 5 34 25 2 > 29 1 -0.56 10 -0.62 11 0.28 12 0.54 13 0.28 14 0.28 15 0.28 16 0.11 17 0.04 18 0.23 19 0.41 2 -0.68 20 0.37 22 0.28 23 0.47 3 -0.68 31 0.4 32 0.4 33 0.15 35 0.4 36 0.4 4 -0.68 41 0.15 45 0.4 5 -0.68 6 0.05 7 -0.57 8 -0.87 9 -0.57 > 7 > 18 1 1 acceptor 1 2 acceptor 1 2 donor 1 24 hydrophobe 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 8 cation 1 8 donor 3 6 7 17 cation 3 6 9 16 cation 3 9 10 23 cation 5 1 11 12 13 14 rings 5 6 7 16 17 18 rings 6 9 10 16 18 19 23 rings > 24 > 5 > 0 > 0 > 0 > 0 > 1 > 3 > 0436A1D300000001 > 54.3211 > 91.971 > 10912923 1 18059859475864254139 12236239 1 18272651264587260703 12403259 226 18337100164756482476 12403259 415 18335415734364779716 12422481 6 18059577936468751103 12596602 18 17775566450646029795 13140716 1 18044103577480963001 13533116 47 18410571778060864434 13862211 1 18260826012276847415 14251764 18 18411414034332880458 14341114 328 17704082776314062089 14787075 74 18338233868355099157 15196674 1 18335135354414727972 15788980 27 17966970517657680399 15880784 105 18343582954096311875 17349148 13 17603309232592727887 17492 89 18265608785084646942 17844677 252 18408606928795625700 1813 80 17312824874630964276 18222031 100 17749104508684781261 20028762 73 18272363191903376927 21267235 1 18336267843497702182 21682296 61 18264773168473153499 23402539 116 18335134289652988423 23522609 53 18196683793752440364 23559900 14 17386014987289031850 23569914 152 17109557941393927799 34797466 226 16486702483922319645 350125 39 18335985247128118076 4340502 62 15841555184286288055 5104073 3 18272366455887617498 7495541 125 17703501181469752162 9996256 80 18343018891245259175 > 439.66 13.99 2.38 1.16 5.17 0.45 0.41 5.09 2.15 -1.46 -0.33 1.28 -0.15 -0.71 > 930.01 > 243 > 2 5 10 $$$$