70500441 -OEChem-04252404463D 63 64 0 1 0 0 0 0 0999 V2000 -6.4091 2.0690 0.3826 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2468 -1.2159 2.8502 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6755 -2.1383 -1.2094 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0760 2.3405 0.4383 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1473 0.1930 -0.9437 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6446 0.3315 -0.4794 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3660 -0.8026 0.8529 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4783 0.0326 -0.7268 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5375 0.3824 0.9848 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3108 0.4215 -1.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5063 1.4068 -0.9690 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6788 -0.7709 1.4990 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4048 -0.7175 -0.6126 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5976 1.3586 -2.4890 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8878 1.2317 -0.3511 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2343 -1.0324 1.6318 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7951 -0.3642 -0.2849 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0746 -1.0666 0.9487 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4858 -1.2058 -1.3508 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7060 -1.1137 1.0381 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0078 -0.1795 1.3166 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3535 -0.0816 0.7238 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0916 1.0943 0.8594 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8895 -1.1651 0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1636 -1.0729 -0.5324 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3657 1.1865 0.2992 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9017 0.1028 -0.3965 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8556 -3.3019 -1.3018 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4550 3.3999 1.1641 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2323 0.6780 -2.2819 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1005 1.3368 1.3082 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5139 0.2872 1.4719 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3507 0.3327 -2.1782 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8406 1.3847 -0.8485 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1321 2.3939 -0.6658 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5720 -0.6924 2.5860 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1631 -1.7329 1.2891 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7794 -1.6821 -0.9768 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4027 -0.5787 -1.0263 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7144 0.3403 -2.8782 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7181 1.8077 -2.9630 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4651 1.9312 -2.8393 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9357 -0.6394 -1.2613 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3888 0.5439 -0.1251 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1921 -1.7869 0.1491 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4982 -1.4811 -1.0377 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5606 -0.6522 -2.2932 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9284 -2.1272 -1.5536 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7007 -1.4036 1.3921 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2412 -0.4916 1.8108 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1001 -2.0214 0.9397 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7881 0.5389 2.1037 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6265 1.9066 1.4086 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3051 -2.0739 -0.0386 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4171 -4.0444 -1.8786 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9323 -3.1042 -1.8571 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6680 -3.7438 -0.3173 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1604 4.2374 1.1765 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2740 3.1228 2.2082 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5490 3.7566 0.6623 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2857 0.6917 -2.5749 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8377 1.6968 -2.3485 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6878 0.0193 -2.9659 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 2 16 2 0 0 0 0 3 25 1 0 0 0 0 3 28 1 0 0 0 0 4 26 1 0 0 0 0 4 29 1 0 0 0 0 5 27 1 0 0 0 0 5 30 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 7 16 1 0 0 0 0 8 15 1 0 0 0 0 8 17 1 0 0 0 0 8 43 1 0 0 0 0 9 12 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 13 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 17 44 1 0 0 0 0 18 21 2 3 0 0 0 18 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 21 22 1 0 0 0 0 21 52 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 23 26 1 0 0 0 0 23 53 1 0 0 0 0 24 25 2 0 0 0 0 24 54 1 0 0 0 0 25 27 1 0 0 0 0 26 27 2 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 29 58 1 0 0 0 0 29 59 1 0 0 0 0 29 60 1 0 0 0 0 30 61 1 0 0 0 0 30 62 1 0 0 0 0 30 63 1 0 0 0 0 M END > 70500441 > 1 > 14 101 136 127 86 27 38 159 43 139 117 91 109 166 93 83 88 116 58 145 56 62 148 156 167 121 146 137 52 39 147 78 140 120 29 150 71 35 45 61 155 118 162 26 135 125 111 165 44 21 79 32 51 169 114 74 104 85 57 152 131 123 119 64 80 102 134 143 66 41 107 124 72 40 113 158 13 161 149 103 98 141 33 95 59 112 164 99 81 65 94 128 122 53 24 48 76 130 70 54 25 126 17 151 133 138 55 36 92 1 106 144 163 84 11 87 47 115 100 50 60 63 77 37 75 96 15 67 23 82 9 3 49 69 20 8 89 142 19 154 42 90 157 168 18 2 129 10 160 97 108 12 105 16 34 4 7 68 132 5 22 73 110 31 153 28 6 46 30 > 32 1 -0.57 10 0.27 11 0.33 12 0.3 13 0.3 15 0.57 16 0.62 17 0.3 18 -0.14 2 -0.57 21 -0.18 22 0.03 23 -0.15 24 -0.15 25 0.08 26 0.08 27 0.08 28 0.28 29 0.28 3 -0.36 30 0.28 4 -0.36 43 0.37 45 0.15 5 -0.36 52 0.15 53 0.15 54 0.15 6 -0.81 7 -0.66 8 -0.73 9 0.27 > 11.2 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 8 donor 3 17 19 20 hydrophobe 6 22 23 24 25 26 27 rings 6 6 7 9 10 12 13 rings > 30 > 1 > 0 > 0 > 1 > 0 > 1 > 2 > 0433C0590000000E > 102.7784 > 50.756 > 10 15 15140680280331608121 10299344 5 17275105037967410655 10429389 143 14996273722566000847 11135926 11 14333128534174909477 14341114 328 14129345061334408016 14444916 359 15410898483616062029 14933364 13 18413107243294896741 150020 25 18408038516519204799 15003188 100 18408884053323737448 15131766 46 12397455991060082694 15183329 4 15626217997029631041 15188451 53 12175622854692967666 15352257 5 17632291294482368439 15510800 12 11455903459874398372 17134984 74 17704071789993888862 19377110 9 13767930122017889704 20157964 124 18273214210171725346 21033648 29 18041279971997655456 21150785 3 18410012135079163199 221357 26 18342175532137248056 22224240 67 16153427250900094387 23424782 7 18408606985273765763 24771293 8 17385724682170992661 2747138 104 17749116586871581641 3004659 81 16128651938628136762 34797466 226 18412541020259949779 3918712 181 16732983145562998229 4098825 35 18202281403243469583 439807 62 13542470847922151452 44249763 50 18188764080168723258 44317340 157 18201997767882112024 444769 64 13614522970440691271 46194498 28 18271804563065804492 57307002 182 12685101406072467238 5758199 1 17676206845515114577 59682541 52 18131347471629322502 6371009 1 16081090364256350351 9689198 14 18337677417262281337 9849439 229 16950281845448945202 > 573.1 25.66 2.45 2 18.57 0.41 0.11 3.04 10.1 -4.08 0.13 -0.1 -0.18 2.6 > 1174.553 > 332.4 > 2 5 10 $$$$