52085549 -OEChem-05112420393D 47 49 0 0 0 0 0 0 0999 V2000 5.4618 0.3447 -1.7534 S 0 0 0 0 0 0 0 0 0 0 0 0 4.2804 -2.4201 -1.8297 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.0230 1.8172 0.8807 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1766 -2.7938 1.6741 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3363 2.3908 2.1865 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2986 -0.1992 -0.4204 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4659 2.0880 0.1764 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6477 1.1263 -0.1256 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8025 2.0231 0.7205 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1517 -0.8641 0.1159 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7534 1.5541 -0.7501 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2066 -0.8337 -1.3006 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0180 -1.0198 1.4956 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1669 -1.3569 -0.7402 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3400 2.2678 0.9646 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8996 -1.6683 2.0192 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0485 -2.0055 -0.2167 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0851 -2.1612 1.1631 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9255 2.2987 0.1345 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0327 1.1973 0.1829 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0823 -0.0589 -1.2324 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3040 1.5734 -1.1327 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7861 0.1932 0.7909 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3288 0.9453 -1.8402 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8111 -0.4348 0.0833 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1781 -0.7305 -1.9883 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1447 -3.2730 0.7419 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7783 1.6909 1.7627 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1871 3.0495 0.7232 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1627 2.5523 -0.6772 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3636 2.0770 -0.8348 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7840 -0.6598 2.1773 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2442 -1.2259 -1.8165 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8026 -1.7897 3.0946 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6787 -2.3615 -0.9383 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7513 1.6875 -0.7607 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1066 3.3383 -0.1607 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7592 2.3692 -1.6320 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5773 -0.1051 1.8146 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5337 1.2497 -2.8632 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3889 -1.2179 0.5670 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6225 -0.0537 -2.7260 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9843 -1.0467 -1.3176 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7897 -1.6111 -2.5096 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5761 -2.4631 0.1474 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7293 -4.0664 0.1111 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9612 -3.7163 1.3211 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 12 2 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 4 18 1 0 0 0 0 4 27 1 0 0 0 0 5 15 2 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 7 9 1 0 0 0 0 7 15 1 0 0 0 0 7 31 1 0 0 0 0 8 9 1 0 0 0 0 8 11 2 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 11 30 1 0 0 0 0 13 16 1 0 0 0 0 13 32 1 0 0 0 0 14 17 2 0 0 0 0 14 33 1 0 0 0 0 15 19 1 0 0 0 0 16 18 2 0 0 0 0 16 34 1 0 0 0 0 17 18 1 0 0 0 0 17 35 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 21 24 2 0 0 0 0 21 25 1 0 0 0 0 21 26 1 0 0 0 0 22 24 1 0 0 0 0 22 38 1 0 0 0 0 23 25 2 0 0 0 0 23 39 1 0 0 0 0 24 40 1 0 0 0 0 25 41 1 0 0 0 0 26 42 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 M END > 52085549 > 1 > 1 37 51 20 93 120 24 96 124 18 27 14 17 155 86 92 107 38 135 28 94 100 161 106 168 71 52 180 21 101 53 4 108 47 12 62 68 90 170 158 79 117 32 13 8 164 31 3 9 136 174 167 156 50 145 75 138 153 81 152 35 10 149 59 16 7 74 33 140 11 2 65 113 26 55 142 171 134 99 146 83 159 5 178 131 61 114 151 110 88 105 15 104 89 82 126 173 80 72 48 49 34 116 109 85 176 60 54 39 160 70 63 144 97 6 147 66 76 112 30 84 78 128 45 139 121 127 87 103 115 175 67 64 42 111 36 169 29 46 19 133 44 118 125 98 91 137 25 119 148 73 43 122 150 162 40 132 172 23 129 69 130 157 123 58 141 163 56 165 102 22 154 41 179 95 143 77 177 166 57 > 37 1 -0.24 10 0.12 11 -0.05 12 0.58 13 -0.15 14 -0.15 15 0.57 16 -0.15 17 -0.15 18 0.08 19 0.34 2 -0.38 20 0.08 21 -0.14 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.14 27 0.28 3 -0.36 30 0.15 31 0.37 32 0.15 33 0.15 34 0.15 35 0.15 38 0.15 39 0.15 4 -0.36 40 0.15 41 0.15 5 -0.57 6 -0.29 7 -0.73 8 -0.03 9 0.44 > 8 > 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 donor 5 1 6 8 11 12 rings 6 10 13 14 16 17 18 rings 6 20 21 22 23 24 25 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 031AC32D00000001 > 97.3115 > 40.603 > 10759866 29 17749105565204681130 108634 29 18410580612702934702 11285246 1 17409113308485959470 11370993 70 17821723923426655599 11961588 58 17895191146847420388 12597179 24 17626646543229325544 13402501 40 18337397161881897675 14251757 17 18410583898194459338 14251764 30 15482673459372199708 14787075 74 18412545413974590021 14931854 50 18410011022445120869 17492 54 18333731321089343577 17909252 39 17703225114363295366 1813 80 13183017410678013474 18603816 31 15763621577436435934 20775438 99 17627760296889338823 221357 26 18272651242574380269 22182313 1 18127134297696010072 22393880 68 18264201418279234805 238 59 18336533967812904401 2871803 45 18409725149506742725 3052486 1 17750791241004777456 404807 78 17314234539597788867 437795 51 18408611362261704227 463206 1 18267851969436062069 469060 322 17097241495686004323 484989 97 18263368164875693363 508706 21 18116427244943578475 6376802 137 17488179284729316850 7970288 3 17703784817163088559 > 535.78 11.72 3.4 2.03 5.7 0.83 -0.06 -0.48 -9.44 -0.53 1.24 0.17 0.48 0.98 > 1117.78 > 304.9 > 2 5 10 $$$$