26334054 -OEChem-05122419563D 56 57 0 0 0 0 0 0 0999 V2000 -3.8063 1.8374 -0.2044 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7869 -1.6942 -1.8528 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8126 0.6705 1.7895 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6326 1.8263 -0.7975 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0797 -0.7474 0.9525 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0648 -0.4613 -0.7453 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7638 -0.2895 -0.1931 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4182 -1.5080 0.6799 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4759 0.2781 -0.8141 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2727 -1.2322 1.6576 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3637 0.4907 0.2164 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6784 -0.7366 -1.3044 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5215 0.7784 0.6059 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0229 -0.5432 1.8919 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9843 -1.2754 -0.7577 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3570 -0.5213 1.1944 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5160 2.9136 0.4170 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9383 -1.7140 0.7635 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0117 0.6914 0.9790 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0431 -2.1967 -1.4176 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1740 -1.6938 0.1169 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2476 0.7114 0.3325 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7540 4.0033 -0.6065 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8287 -0.4810 -0.0986 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8652 0.6482 -1.0482 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1343 0.2454 -1.7568 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1323 -2.3576 0.0444 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2747 -1.8360 1.2802 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6639 1.2274 -1.3303 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1007 -0.4145 -1.5808 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5872 -0.5171 2.4276 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0410 -2.1734 2.1719 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5203 0.8280 -0.3356 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6463 1.3007 0.9017 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2042 -1.5133 -1.9205 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8970 0.0774 -2.0093 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0648 -1.3682 2.6171 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8794 0.3627 2.4969 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8282 -2.1451 -0.1132 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5369 -0.5134 -0.1980 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4759 2.5462 0.7968 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9229 3.3096 1.2488 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4378 -2.6651 0.9255 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5690 1.6273 1.3100 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6139 -2.5041 -2.2980 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6063 -1.4202 -0.8911 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9055 -3.0681 -0.7700 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6151 -2.6308 -0.2138 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6931 1.6876 0.2014 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8031 4.3677 -1.0092 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3304 3.6167 -1.4535 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2959 4.8439 -0.1643 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4210 -1.3718 -1.0288 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8910 -0.2874 -2.6803 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7303 -0.4017 -1.1072 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7188 1.1356 -2.0052 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 17 1 0 0 0 0 2 15 1 0 0 0 0 2 20 1 0 0 0 0 3 13 2 0 0 0 0 4 25 2 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 14 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 6 53 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 7 13 1 0 0 0 0 8 10 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 11 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 15 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 14 16 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 17 23 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 21 1 0 0 0 0 18 43 1 0 0 0 0 19 22 2 0 0 0 0 19 44 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 24 2 0 0 0 0 21 48 1 0 0 0 0 22 24 1 0 0 0 0 22 49 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 25 26 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 M END > 26334054 > 1 > 1 74 19 67 76 35 44 79 51 71 30 52 5 16 39 37 70 65 38 41 28 72 46 13 56 14 63 34 17 75 48 12 77 53 40 7 42 47 69 59 66 43 4 45 68 61 54 2 73 15 18 22 32 78 26 25 8 57 9 64 27 36 11 49 60 62 21 10 50 3 55 29 24 31 6 58 20 23 33 > 27 1 -0.43 10 0.27 11 0.27 13 0.66 14 0.41 15 0.28 16 -0.14 17 0.28 18 -0.15 19 -0.15 2 -0.56 20 0.28 21 -0.15 22 -0.15 24 0.12 25 0.57 26 0.06 3 -0.57 4 -0.57 43 0.15 44 0.15 48 0.15 49 0.15 5 -0.81 53 0.37 6 -0.55 7 0.06 > 11.2 > 7 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 6 donor 6 16 18 19 21 22 24 rings 6 5 7 8 9 10 11 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0191D36600000001 > 63.0633 > 35.522 > 10595046 47 18409162199384327914 10670039 82 18260828194104481012 11135609 187 17604137169597233887 11315621 246 17988075712025384455 12166972 35 16988564653815354728 13540713 5 17971734602957442851 13668630 136 16917072182931766518 13673619 4 17417527029649881331 13685833 64 15195572329444975686 13690498 29 17989202676893737839 14347332 77 18130211714920624739 15064981 194 17678475244786756391 15183329 4 17775010042465707712 15198563 99 18341597219613642157 18643901 69 17632579383761105023 19427546 20 18410286996381173181 21150785 3 18334291006651712550 21267235 1 15554455123668848510 22393880 68 17917986174923098434 2297311 6 17989484152292532175 23081809 10 18187641371754884410 23198884 109 18410015442135363810 23559900 14 18116991289580767361 249057 25 17895735323472359474 2838139 119 18333737931656097588 312425 54 8790892882418471620 4098825 35 18342743966283702478 46194498 28 17703220840628236200 465052 167 15913045498996462263 497634 4 18335974312336483893 5104073 3 16950568753332562328 543368 44 18041001734508537285 5718773 13 11527649857276584996 633830 44 17969218941168479819 > 501.63 19.52 2.73 1.68 21.05 2.76 0.02 2.26 -12.92 -5.85 -0.45 -0.27 -0.49 -2.41 > 1027.126 > 289.4 > 2 5 10 $$$$