56593097 -OEChem-04252408033D 56 60 0 0 0 0 0 0 0999 V2000 -9.9348 1.3678 -1.6975 F 0 0 0 0 0 0 0 0 0 0 0 0 -8.1384 0.3245 -2.3756 F 0 0 0 0 0 0 0 0 0 0 0 0 -9.6656 -0.7392 -1.1838 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0863 0.5093 2.8963 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3685 0.8421 -0.1597 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8815 0.1278 0.4625 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3201 -0.6244 1.4021 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0283 -0.5826 1.1781 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5596 1.5112 -0.9668 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1887 0.1145 1.2987 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1024 -1.7623 0.5128 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7508 0.1058 -0.4770 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5358 0.3484 1.8718 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6648 -0.8668 -0.0057 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4679 -0.6512 2.3037 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1195 0.5642 -0.0231 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0465 -0.3248 -0.5838 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0991 -0.1624 1.8884 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4142 1.9171 0.0634 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2708 0.1986 -1.0494 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6377 2.3357 -0.4189 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7782 -1.7005 -0.6858 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1914 -0.6850 -1.6062 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7169 -2.5613 -1.2471 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9978 3.7821 -0.3467 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9249 -2.0525 -1.7077 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0364 -0.6424 0.5994 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3783 -1.7791 0.1236 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4073 -0.2619 0.4055 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3882 -1.2409 0.2475 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7578 1.0880 0.3735 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7193 -0.8704 0.0572 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0888 1.4587 0.1832 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0696 0.4795 0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0186 0.4328 -1.3578 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3334 1.1179 -0.5543 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0785 -0.1926 -1.4803 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4188 0.2224 2.5098 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1658 1.3725 2.0049 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7987 -0.7428 -0.6594 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0168 -1.9020 -0.0813 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8716 -1.6709 2.2779 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1563 -0.4480 3.3337 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7118 2.6280 0.4870 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8439 -2.1286 -0.3310 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1452 -0.3114 -1.9744 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5067 -3.6237 -1.3237 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0025 4.1219 0.6939 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9940 3.9611 -0.7646 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2805 4.3819 -0.9160 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6632 -2.7171 -2.1469 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7392 -2.6057 -0.4711 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1462 -2.3004 0.2775 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0144 1.8736 0.4859 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4747 -1.6431 -0.0559 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3559 2.5116 0.1572 H 0 0 0 0 0 0 0 0 0 0 0 0 1 35 1 0 0 0 0 2 35 1 0 0 0 0 3 35 1 0 0 0 0 4 18 2 0 0 0 0 5 34 1 0 0 0 0 5 35 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 16 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 7 18 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 18 1 0 0 0 0 9 20 1 0 0 0 0 9 21 2 0 0 0 0 10 27 2 0 0 0 0 11 28 2 0 0 0 0 12 14 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 15 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 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 17 1 0 0 0 0 16 19 2 0 0 0 0 17 20 1 0 0 0 0 17 22 2 0 0 0 0 19 21 1 0 0 0 0 19 44 1 0 0 0 0 20 23 2 0 0 0 0 21 25 1 0 0 0 0 22 24 1 0 0 0 0 22 45 1 0 0 0 0 23 26 1 0 0 0 0 23 46 1 0 0 0 0 24 26 2 0 0 0 0 24 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 26 51 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 28 52 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 30 32 1 0 0 0 0 30 53 1 0 0 0 0 31 33 2 0 0 0 0 31 54 1 0 0 0 0 32 34 2 0 0 0 0 32 55 1 0 0 0 0 33 34 1 0 0 0 0 33 56 1 0 0 0 0 M END > 56593097 > 1 > 1 37 58 10 44 51 65 68 48 35 27 54 8 53 46 24 49 16 59 57 41 21 20 55 7 31 12 9 67 33 13 64 72 15 28 22 71 52 29 45 60 56 40 23 70 30 11 47 36 39 38 66 42 17 32 50 26 2 61 63 5 14 34 43 62 18 19 6 69 3 25 4 > 44 1 -0.34 10 -0.71 11 -0.71 12 0.37 13 0.37 14 0.3 15 0.3 16 0.1 18 0.64 19 -0.15 2 -0.34 20 0.31 21 0.17 22 -0.15 23 -0.15 24 -0.15 25 0.14 26 -0.15 27 0.23 28 0.14 29 0.05 3 -0.34 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 0.08 35 1.3 4 -0.57 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.36 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 6 -0.84 7 -0.66 8 0.83 9 -0.62 > 7.2 > 11 1 10 acceptor 1 11 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 9 acceptor 5 8 10 11 27 28 rings 6 17 20 22 23 24 26 rings 6 29 30 31 32 33 34 rings 6 6 7 12 13 14 15 rings 6 9 16 17 19 20 21 rings > 35 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 035F8AC900000001 > 124.5509 > 55.914 > 10 15 12612755730780740730 10669705 176 18410294718511039551 10670039 82 18342459189057650153 10835480 77 18339931519288895304 11135609 127 18200591514845522096 11181472 205 18189613844223141609 11386260 185 18411422830321167748 11409948 41 18058734594477266654 11534866 41 12247682643834147052 11578821 258 15864344724063512911 11607047 74 16343697773796897376 11973864 48 18339093661717985835 12133447 93 17241045392921578093 12539765 74 16225770700987694994 12664476 115 17967252001678240860 12758862 56 13686290297598689831 13150687 139 18408890620223679615 13668630 136 14045742634339566089 14068700 675 16200156478101133600 14294032 229 15430332381164190922 14400156 413 18272089452933042528 150020 25 18334298682058645371 15183329 4 18342746187087626546 15198563 99 18339088073047856780 15347590 135 12324232850614321021 15392192 104 14273746156656217617 15461852 350 18411415142782959911 15510800 12 13398355723780642885 1577012 14 17530676624481609627 16994733 274 16877936140462394857 1754908 1 9079114471246054309 1754911 235 18334293163442388629 17686467 74 16950280742264815709 1818759 1 13254801269639524053 18335252 114 18411699893928225452 18393751 57 13117998907292365905 20105231 36 17418088854997215167 2026 5 15841276947704310815 20505436 4 17458338658841426779 21033648 29 17241334706836062872 21781055 127 15864066560591248640 21792961 116 18060145323439841523 21792965 169 17988102044727968108 22956985 138 15551108047671427292 23516275 100 17896601885414483332 23559900 14 17775283911092332506 23576562 1 18263922319194554429 24771293 8 14562533977489151683 3178227 256 12396300361124872246 3633792 109 18412835677203409642 3711267 37 17168154416404593933 4098825 35 18341899554322601952 4149490 64 13541882660609296055 4516262 110 17676483951956294442 4874694 18 18272089423020628054 5470011 282 18271811258624432430 5758199 1 15936410044167324243 59682541 52 18343027679734744994 6081469 158 18201720639090752836 6126387 218 9223235127411798931 6438161 24 16271922697178563938 6697151 62 15913325835754300866 9689198 14 17894352185400519395 9937071 3 11815895674415617869 9953998 17 11891339755634722601 9962374 69 14045729439672512273 > 656.84 33.49 2.35 1.89 44.7 1.03 -0.61 4.91 24.86 -6.28 0.8 0.66 0.01 1.41 > 1449.873 > 353.6 > 2 5 10 $$$$