52103712 -OEChem-05062405083D 60 63 0 0 0 0 0 0 0999 V2000 -7.0023 1.7160 0.4824 S 0 0 0 0 0 0 0 0 0 0 0 0 3.8756 0.7627 0.4010 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4789 0.8760 -0.5778 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8823 -1.5145 -0.8465 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3230 -0.5501 -1.7850 O 0 5 0 0 0 0 0 0 0 0 0 0 -6.5910 -0.8298 0.4351 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6553 0.5394 0.2875 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5101 1.6239 -2.8682 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5332 0.5428 0.3275 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0346 -0.5998 -0.2982 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3719 1.9516 -0.2111 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8720 2.0266 -0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2205 0.1164 0.1907 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6578 -0.8130 -0.3666 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6549 1.4722 0.8849 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2780 1.2590 0.8164 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6465 0.4432 -0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7425 -0.8374 0.5384 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6702 -0.1089 0.1187 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7470 1.2996 0.0273 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9389 -1.2616 1.1166 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4457 -2.8723 -0.8661 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5748 -1.7675 0.5113 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9435 0.8752 0.6054 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0394 -0.4054 1.1501 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3816 0.6866 0.5869 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9616 -0.6463 0.5458 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4931 0.3014 -0.8671 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6551 -3.7802 -0.7981 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7378 1.0337 0.6971 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9353 -1.6660 0.6180 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9929 0.3379 0.3938 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9807 0.0800 -0.7638 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6809 0.0053 0.7667 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2871 -1.3277 0.7278 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9491 1.0308 -1.9724 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1480 1.9100 -1.2839 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9067 2.8442 0.2200 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0819 2.0673 1.0745 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2736 2.9261 -0.4808 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2397 -1.6789 -0.8735 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0235 2.3588 1.3929 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3941 1.9901 1.2594 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0791 -0.6404 0.9759 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6905 2.2967 -0.4005 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0297 -2.2558 1.5461 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8964 -3.0595 -1.7954 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8080 -3.1112 -0.0058 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7841 -1.4016 1.1740 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1793 -1.8539 -0.5061 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8480 -2.7761 0.8393 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8011 1.5412 0.6298 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9712 -0.7355 1.6000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3472 -3.5661 -1.6191 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2046 -3.6189 0.1348 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -4.8315 -0.8515 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0526 2.0723 0.7280 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6387 -2.7106 0.5884 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7359 0.2522 0.8523 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0348 -2.1141 0.7832 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 1 32 1 0 0 0 0 2 9 1 0 0 0 0 2 11 1 0 0 0 0 3 12 1 0 0 0 0 3 17 1 0 0 0 0 4 10 1 0 0 0 0 4 22 1 0 0 0 0 5 33 1 0 0 0 0 6 27 1 0 0 0 0 6 32 2 0 0 0 0 7 32 1 0 0 0 0 7 33 2 3 0 0 0 8 36 3 0 0 0 0 9 10 2 0 0 0 0 9 15 1 0 0 0 0 10 14 1 0 0 0 0 11 12 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 14 2 0 0 0 0 13 16 1 0 0 0 0 13 19 1 0 0 0 0 14 41 1 0 0 0 0 15 16 2 0 0 0 0 15 42 1 0 0 0 0 16 43 1 0 0 0 0 17 18 1 0 0 0 0 17 20 2 0 0 0 0 18 21 2 0 0 0 0 18 23 1 0 0 0 0 19 28 2 0 0 0 0 19 44 1 0 0 0 0 20 24 1 0 0 0 0 20 45 1 0 0 0 0 21 25 1 0 0 0 0 21 46 1 0 0 0 0 22 29 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 24 25 2 0 0 0 0 24 52 1 0 0 0 0 25 53 1 0 0 0 0 26 27 1 0 0 0 0 26 30 2 0 0 0 0 27 31 2 0 0 0 0 28 33 1 0 0 0 0 28 36 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 30 34 1 0 0 0 0 30 57 1 0 0 0 0 31 35 1 0 0 0 0 31 58 1 0 0 0 0 34 35 2 0 0 0 0 34 59 1 0 0 0 0 35 60 1 0 0 0 0 M CHG 1 5 -1 M END > 52103712 > 1 > 8 96 131 147 127 168 43 128 50 53 140 122 88 86 87 156 62 154 143 178 4 116 165 149 99 28 72 65 67 121 117 92 52 74 63 26 115 167 12 119 70 84 91 77 157 124 105 47 130 123 166 94 14 110 106 146 125 31 118 80 104 179 79 78 126 37 40 71 151 141 27 148 164 23 81 169 46 59 38 34 155 109 129 138 173 42 89 98 44 134 75 58 21 18 51 45 73 39 171 15 174 114 11 137 162 172 150 161 102 69 49 41 113 176 85 107 153 48 120 135 159 54 163 90 132 133 152 82 144 103 3 24 22 177 145 170 142 56 111 1 136 35 158 160 76 9 83 61 13 17 10 64 66 101 2 93 29 36 60 108 139 112 5 19 25 95 68 97 6 16 20 55 7 100 175 57 33 30 32 > 47 1 -0.08 10 0.08 11 0.28 12 0.28 13 0.03 14 -0.15 15 -0.15 16 -0.15 17 0.08 18 -0.14 19 -0.18 2 -0.36 20 -0.15 21 -0.15 22 0.28 23 0.14 24 -0.15 25 -0.15 26 0.04 27 0.23 28 0.08 3 -0.36 30 -0.15 31 -0.15 32 0.5 33 0.3 34 -0.15 35 -0.15 36 0.49 4 -0.36 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.86 52 0.15 53 0.15 57 0.15 58 0.15 59 0.15 6 -0.57 60 0.15 7 -0.58 8 -0.56 9 0.08 > 10 > 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 8 acceptor 3 6 7 32 cation 5 1 6 26 27 32 rings 6 17 18 20 21 24 25 rings 6 26 27 30 31 34 35 rings 6 9 10 13 14 15 16 rings > 36 > 0 > 0 > 1 > 1 > 0 > 1 > 1 > 031B0A2000000008 > 125.4489 > 45.753 > 10580692 12 18342739611999195715 11135926 11 18272921722471866838 11534866 41 17603585202134198018 12664476 115 17989204842074746073 12741549 16 18408039606613625757 13383668 1 17385713690801588578 14150022 121 18337673019327196101 14251764 46 18412545418090183249 15247644 1 16660364783678877579 15461852 350 12468352449299543903 15510794 2 18187368740574973619 15840311 113 17313670455456392836 16067689 302 18271247115515096518 19315958 150 18271812293886468919 20105231 36 17603583011515565186 21095086 128 17822008722228258953 21895431 317 16660913389100718266 232437 2 18333450958746539649 24893992 56 17917428769529616555 249057 3 15267338543984548000 3178227 256 18342736330506881876 335507 130 18342457058579278205 3991529 128 16702304567982792371 44426699 60 18113907091531148428 4625314 4 17894915182851898685 59521120 56 17203036504569159638 6009941 240 13470400111215973044 67123 10 18408041814357626217 9663363 56 15482673473438600689 > 706.29 40.42 2.37 1.32 23.6 1.76 -0.81 1.59 17.32 -2.9 -0.46 0.5 -0.21 0.31 > 1512.407 > 391.8 > 2 5 10 $$$$