69374203 -OEChem-04262419433D 52 54 0 1 0 0 0 0 0999 V2000 -4.7192 -3.3204 2.2650 I 0 0 0 0 0 0 0 0 0 0 0 0 4.9749 -1.2518 -2.1996 F 0 0 0 0 0 0 0 0 0 0 0 0 6.7770 -1.5977 2.1637 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.6746 3.6566 1.3084 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1962 0.6658 -1.3365 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5704 2.8356 -0.9192 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0753 -2.5441 -0.1722 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3234 1.5368 -0.5376 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0759 -1.2908 0.2030 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2278 0.1079 -0.1612 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0086 -2.2862 -0.2772 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2009 2.6809 -0.3109 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9091 0.2369 -0.4462 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4880 2.8771 1.1738 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0962 -0.8680 -0.6555 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0277 1.7334 -0.8303 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8807 -0.0953 0.4129 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7026 -1.1508 -0.0933 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8567 0.5086 -1.0464 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3145 -0.7118 -0.9602 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3312 0.4932 -0.9200 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7026 -2.1102 -0.5580 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3434 3.6072 1.8631 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7140 -2.6043 0.2595 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.2149 1.7218 -0.7544 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0864 0.1029 -0.4671 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9828 -0.8671 -0.9161 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0990 0.4983 0.8706 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8915 -1.4417 -0.0274 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0075 -0.0764 1.7593 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9039 -1.0465 1.3102 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1305 2.5342 -0.8763 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7526 3.5881 -0.7345 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6705 1.9263 1.6846 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3364 0.6539 1.0023 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7660 -0.3334 1.0161 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9016 -1.6094 -1.1250 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4626 0.7706 -1.5287 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8814 -0.2579 -1.4986 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1441 -3.0295 -0.7061 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1717 4.5903 1.4109 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5868 3.7887 2.9158 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5861 3.0322 1.8232 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2219 -3.3210 -0.4061 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6824 2.5154 -0.2206 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5133 2.1100 -1.7332 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1223 1.4775 -0.1932 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8498 3.7640 2.2588 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4853 -3.3865 0.0874 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4143 1.2597 1.2348 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5891 -2.1969 -0.3768 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0191 0.2326 2.8003 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 27 1 0 0 0 0 3 31 1 0 0 0 0 4 14 1 0 0 0 0 4 48 1 0 0 0 0 5 19 1 0 0 0 0 5 26 1 0 0 0 0 6 16 2 0 0 0 0 7 24 1 0 0 0 0 7 49 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 9 24 1 0 0 0 0 10 13 2 0 0 0 0 10 18 1 0 0 0 0 11 18 2 0 0 0 0 11 22 1 0 0 0 0 12 14 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 15 1 0 0 0 0 14 23 1 0 0 0 0 14 34 1 0 0 0 0 15 20 1 0 0 0 0 15 22 2 0 0 0 0 16 19 1 0 0 0 0 17 21 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 19 20 2 0 0 0 0 20 37 1 0 0 0 0 21 25 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 28 30 2 0 0 0 0 28 50 1 0 0 0 0 29 31 2 0 0 0 0 29 51 1 0 0 0 0 30 31 1 0 0 0 0 30 52 1 0 0 0 0 M END > 69374203 > 1 > 1 158 177 14 170 59 28 135 79 113 137 109 21 156 117 167 72 157 178 152 71 151 132 101 168 179 40 118 57 112 130 27 82 50 144 149 23 105 92 44 153 108 171 128 155 147 106 175 172 45 89 48 88 125 159 56 162 84 116 124 33 114 126 169 80 119 164 53 76 43 173 11 150 68 42 122 176 86 120 96 6 110 161 163 13 64 131 165 29 62 63 20 81 93 26 70 174 140 30 138 75 58 145 127 25 32 107 148 123 74 66 99 91 146 35 97 65 37 104 143 46 100 7 87 83 98 133 49 111 47 139 90 85 94 134 166 154 103 4 160 54 10 95 141 31 38 67 41 60 24 15 121 16 129 39 18 52 142 17 36 61 55 19 22 12 136 5 8 9 77 73 102 69 34 51 2 115 78 3 > 35 1 -0.19 10 -0.62 11 -0.62 12 0.3 13 0.43 14 0.28 15 0.03 16 0.62 17 0.37 18 0.72 19 0.09 2 -0.19 20 -0.18 22 0.16 24 0.84 26 0.08 27 0.19 28 -0.15 29 -0.15 3 -0.19 30 -0.15 31 0.19 37 0.15 4 -0.68 40 0.15 48 0.4 49 0.4 5 -0.16 50 0.15 51 0.15 52 0.15 6 -0.57 7 -0.68 8 -0.48 9 -0.84 > 8 > 12 1 1 hydrophobe 1 25 hydrophobe 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 7 donor 4 9 10 11 18 cation 6 10 11 13 15 18 22 rings 6 26 27 28 29 30 31 rings 6 8 13 15 16 19 20 rings > 31 > 0 > 2 > 0 > 0 > 0 > 1 > 1 > 042290FB00000001 > 84.2711 > 60.93 > 11456790 92 18337967770416025779 11646440 116 18273223001932954593 11796584 16 18040435503184316519 12166972 35 18114467863440317701 12236239 1 17822009817893299350 12403259 226 18051136088786839679 12422481 6 17845396417251890107 12596602 18 18186798106534455248 12788726 201 18340220673282100016 13140716 1 18197214956620456694 13383661 66 14276298269938091393 13782708 43 17823979150894288307 14178342 30 18269562632960825892 14705955 166 17917420991860782864 14955137 171 18340491191702598595 15131766 46 14979086195133227696 15183329 4 17749104495921484639 15420108 30 17760933935113484769 17980427 23 12679183847281577083 1979834 28 17916881204402991326 20642791 105 18409727327250399117 21033648 29 17417801796045430968 21703447 108 17118322637888670215 23522609 53 17096672957399616220 23559900 14 18271537476298354300 23845131 108 17552090502037577697 24893992 56 18334859438396595249 3004659 81 18260274079062084694 3472631 163 11167933706669780466 3886686 26 17617932535680035538 392239 28 17845938424745024353 5104073 3 18337683034841757681 59755656 215 18340771420827323527 6004065 56 17917136312859528893 7226269 152 18411981347646260541 7970288 3 17967525779715458474 > 591.95 15.39 4.08 1.79 6.82 1.83 0.85 -10.98 2.95 -5.3 2.28 1.12 -0.16 0.61 > 1237.729 > 342.1 > 2 5 10 $$$$