69737518 -OEChem-04232416443D 53 56 0 1 0 0 0 0 0999 V2000 3.7211 1.5883 1.4172 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.9065 2.4603 0.5305 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8506 -3.4429 -0.2563 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8947 -0.5103 -1.7070 N 0 0 1 0 0 0 0 0 0 0 0 0 -2.8235 0.1467 0.3954 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2874 -1.3716 0.7169 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0771 -1.8058 0.2180 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.9761 -1.9255 -1.2963 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7107 -1.3781 0.7811 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1225 -0.6968 0.3597 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2322 -0.0591 0.1580 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.9595 0.1416 -0.9136 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5577 0.0114 -1.3458 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2732 1.4085 0.5639 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8031 1.4528 0.7733 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1465 0.3613 1.3418 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0794 2.5859 0.4015 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2339 0.4025 1.5380 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3010 2.6272 0.5979 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9575 1.5355 1.1661 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3142 0.9172 -0.1289 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5262 -0.4498 -0.3075 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5661 1.8045 -1.1752 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9904 -0.9295 -1.5324 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0301 1.3250 -2.4002 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2421 -0.0419 -2.5787 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4554 -2.7602 0.6831 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0867 -3.3975 1.9994 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4050 -2.7377 0.6887 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1178 -2.5177 -1.6335 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8780 -2.3855 -1.7196 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7652 -1.2722 1.8716 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9826 -2.1761 0.5842 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9889 -0.1049 1.2707 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1285 -1.1326 0.3850 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7637 0.7603 0.6594 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7487 1.1954 -0.6991 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8941 0.1201 -1.4870 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4729 1.0500 -1.6912 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8022 -0.5419 -1.9204 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2216 -0.6668 0.3221 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6767 -0.5262 1.6745 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5721 3.4445 -0.0468 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7220 -0.4537 1.9957 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8480 3.5188 0.3013 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4086 2.8742 -1.0586 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1821 -1.9671 -1.7607 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2262 2.0158 -3.2149 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9612 -0.9684 1.5923 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6034 -0.4137 -3.5333 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0549 -3.1441 2.2594 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7597 -3.0393 2.7833 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1752 -4.4847 1.9227 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 2 14 2 0 0 0 0 3 27 2 0 0 0 0 4 8 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 5 11 1 0 0 0 0 5 14 1 0 0 0 0 5 41 1 0 0 0 0 6 22 1 0 0 0 0 6 27 1 0 0 0 0 6 49 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 29 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 11 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 12 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 13 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 16 42 1 0 0 0 0 17 19 2 0 0 0 0 17 43 1 0 0 0 0 18 20 2 0 0 0 0 18 44 1 0 0 0 0 19 20 1 0 0 0 0 19 45 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 22 24 2 0 0 0 0 23 25 1 0 0 0 0 23 46 1 0 0 0 0 24 26 1 0 0 0 0 24 47 1 0 0 0 0 25 26 2 0 0 0 0 25 48 1 0 0 0 0 26 50 1 0 0 0 0 27 28 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 M END > 69737518 > 1 > 1 15 18 24 22 8 31 10 13 26 12 33 27 21 6 2 23 11 14 30 19 28 17 16 4 9 5 25 32 3 29 34 7 20 > 35 1 -0.2 11 0.3 12 0.27 13 0.27 14 0.54 15 0.09 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 0.1 21 0.1 22 0.12 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.57 28 0.06 3 -0.57 4 -0.81 41 0.37 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.37 5 -0.73 50 0.15 6 -0.55 8 0.27 > 8.2 > 8 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 donor 1 6 donor 6 15 16 17 18 19 20 rings 6 21 22 23 24 25 26 rings 8 4 7 8 9 10 11 12 13 rings > 28 > 2 > 0 > 0 > 0 > 0 > 1 > 6 > 04281C2E00000001 > 80.4865 > 40.596 > 10 15 10591755519942649645 10319926 262 15267071328657677179 10622 236 18119243961705642554 10928967 22 18130788945149753582 11069576 57 18262242093581700014 117089 54 17344653451849852590 1200032 147 10591466370239436370 12422481 6 16271931523563289093 13533116 47 18410291415121792354 13782708 43 17346878966526709141 14347332 77 18342735187655600577 14931854 50 18261970578538969606 15001296 14 17845362409563884879 15183329 4 18408042918454462257 15348495 7 12031786985182805533 15475509 35 15123519073307894204 17134984 74 18262522606036901602 19958102 18 18334282172557709557 20567600 234 9223229654958481073 20691028 202 11891593704192719191 208703 8 18269837511205724670 21304303 94 18113336431710634522 21599406 157 17749105608566038047 21641784 216 16443336542943339637 21703447 108 17988354962040601272 21987483 16 11887368323898989213 23522609 53 18126879094934840905 23559900 14 18337662123036552321 23569914 152 17691373367106171253 25222932 49 18202277005724206364 2748736 6 11097850809365563655 2838139 119 13695858260035307549 3004659 81 17632300107090244157 312425 54 14189573052956014191 329604 57 18410575058909391755 34797466 226 16950285130671632125 397830 11 10879701144163391741 439807 62 18410012104924623799 444735 86 18412831270124021038 5364581 5 10447637042328241535 5372103 7 16952266549911177020 57724786 102 10159688093602346458 5951187 136 14418430909784644758 59682541 52 18186515501475066647 6669772 16 18195804296366828176 960060 61 18334298664984375088 > 553.39 19.4 3.32 2.02 24.6 1.98 -0.92 10.47 -8.87 -4.4 1.32 -2.64 0.18 -1.76 > 1176.172 > 309.4 > 2 5 10 $$$$