9555764 -OEChem-04252401523D 56 59 0 1 0 0 0 0 0999 V2000 -4.3662 0.5224 -0.8154 S 0 0 1 0 0 0 0 0 0 0 0 0 4.4086 -3.3967 1.7568 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.4727 2.9319 0.8263 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5280 1.2734 -0.2369 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4191 2.0196 -0.3623 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0708 0.8657 -1.2227 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4225 2.0477 0.4250 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2729 2.1617 1.4357 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9324 2.5041 -0.9554 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0109 1.4891 0.9454 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6282 1.8217 -1.3735 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0075 0.6324 0.3792 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6730 1.4039 -0.7963 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8095 1.7227 0.1783 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1134 1.1216 -0.2571 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9568 2.6004 2.1172 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7285 -1.2298 -0.5811 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5891 -0.1573 0.0946 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0263 1.7358 -1.0605 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8310 -0.2986 -0.5283 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6549 -1.6165 0.3792 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0786 -2.1753 -1.3643 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0992 -1.2200 0.8794 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6105 -1.4543 -0.4052 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8680 -2.3821 1.0115 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9361 -2.9708 0.5591 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3599 -3.5297 -1.1844 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1041 -2.4954 0.3783 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2887 -3.9275 -0.2228 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 3.2199 1.6543 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5284 1.6931 2.3933 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6855 2.3910 -1.7414 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7574 3.5899 -0.9167 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7519 1.7031 1.7200 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1181 0.4001 0.9093 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8005 0.7550 -1.5629 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3072 2.2666 -2.3235 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2437 -0.0753 0.0385 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3415 0.2516 1.3472 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9473 1.7927 -1.7859 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5612 0.3165 -0.9059 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9259 2.8106 0.2722 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6159 1.3431 1.1860 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2149 2.7277 2.9083 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4577 1.6341 2.1868 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7377 3.3367 2.3418 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0397 2.7065 -1.5361 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8985 1.0505 -1.7724 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1672 -0.8903 1.0039 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3527 -1.8788 -2.1166 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1372 -1.1496 1.3789 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5729 -1.5433 -0.8977 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6844 -3.4070 0.4947 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6580 -3.2809 1.3089 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8554 -4.2746 -1.7929 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5073 -4.9821 -0.0824 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 12 1 0 0 0 0 1 17 1 0 0 0 0 2 25 1 0 0 0 0 3 7 1 0 0 0 0 3 16 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 13 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 6 48 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 8 10 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 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 14 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 15 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 18 1 0 0 0 0 15 19 2 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 21 2 0 0 0 0 17 22 1 0 0 0 0 18 20 2 0 0 0 0 18 23 1 0 0 0 0 19 47 1 0 0 0 0 20 24 1 0 0 0 0 21 26 1 0 0 0 0 21 49 1 0 0 0 0 22 27 2 0 0 0 0 22 50 1 0 0 0 0 23 25 2 0 0 0 0 23 51 1 0 0 0 0 24 28 2 0 0 0 0 24 52 1 0 0 0 0 25 28 1 0 0 0 0 26 29 2 0 0 0 0 26 54 1 0 0 0 0 27 29 1 0 0 0 0 27 55 1 0 0 0 0 28 53 1 0 0 0 0 29 56 1 0 0 0 0 M END > 9555764 > 1 > 3 11 36 57 27 59 86 2 30 23 55 13 90 6 87 72 93 43 63 42 40 92 44 71 10 73 65 21 7 67 25 62 31 28 54 61 49 12 84 78 64 45 74 79 68 20 75 39 46 19 37 50 18 1 8 34 24 53 81 83 66 88 33 29 60 35 69 38 14 47 17 16 9 26 80 58 41 70 76 15 77 85 52 4 48 5 89 51 22 32 94 82 56 91 > 36 1 0.24 10 0.27 11 0.27 12 0.19 13 0.27 14 0.18 15 -0.18 16 0.28 17 0.06 19 -0.3 2 -0.19 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.19 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.56 4 -0.5 47 0.15 48 0.27 49 0.15 5 -0.81 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 6 0.03 7 0.28 > 8.2 > 9 1 3 acceptor 1 4 acceptor 1 5 cation 1 6 cation 1 6 donor 5 6 15 18 19 20 rings 6 17 21 22 26 27 29 rings 6 18 20 23 24 25 28 rings 6 5 7 8 9 10 11 rings > 29 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 0091CF3400000003 > 69.0507 > 45.767 > 10074138 170 17273712961578376145 10391435 84 18339628019081645576 10571361 74 18409163303212567706 10622 236 18409158935177573591 10939801 23 18128255795445925524 11497681 19 18335987558153054172 117089 54 17683534197151553619 11763715 3 18261689145747755996 11796584 16 18343024363054985828 11963148 33 17972874762488855306 12422481 6 17346604100929765535 12988421 55 17554343419118201833 131258 38 17334197422449963559 13383661 66 17536044599041175699 1361 4 18411420635402598574 14150023 24 17841162048362594177 14211702 104 18271813401940051974 14347332 77 18410007758406995409 14480069 147 18260547861615614019 15082195 135 17751653267581827036 15250474 111 18337669720369286730 15361156 5 17677064442635670500 15467298 65 18408602543908907874 15728490 83 18263650731106640795 15799311 1 18268724835075177548 17857418 61 18408884001889579332 17913733 40 15123516877968040357 20028762 73 18337669703696553722 20691028 202 11242787272688029503 21033648 29 15338834201512940808 21599406 157 17603576456620440398 21703447 108 18199179783958016648 23522609 53 18121252864013378796 23559900 14 18271515498830115065 2748736 6 8862677775897570375 2838139 119 8069757256139232701 393628 194 9150358405448444667 439807 62 18336265730094315175 444735 86 17967525771024829330 474113 269 17913482713695616071 484985 159 18343024402753747961 5104073 3 17775569749307955608 531348 171 18115585933743657317 5326457 24 18335421253049198990 563151 248 18269295503554426481 6201460 15 18335690620572534538 6431902 208 18334859467195964883 6677587 24 14780136133510127494 7970288 3 18049439546413918855 8863177 126 18201434834903110736 > 571.68 19.06 4.81 1.45 12.03 3.11 -0.28 16.1 0.8 -5.14 -0.84 -0.31 -0.29 -3.48 > 1216.546 > 322.7 > 2 5 10 $$$$