69332192 -OEChem-04242419403D 56 57 0 0 0 0 0 0 0999 V2000 -3.5010 1.5739 -0.5457 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7218 -0.1400 -1.3315 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3806 -3.1014 -1.2423 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8867 -0.0636 0.3157 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6690 -0.5536 -0.0053 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8749 -3.0917 1.0206 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7176 3.7646 1.3068 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0981 0.7251 0.3140 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1586 0.0897 -0.5990 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6447 0.8804 1.7414 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6708 -0.0932 -2.0307 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6362 1.5060 2.6968 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6546 0.4304 -0.1232 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2985 -0.4540 -0.3405 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8981 -1.4495 -0.4863 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4534 -1.5482 -0.1554 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4044 -0.2565 -1.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7920 0.7391 -0.8563 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5594 0.8378 -1.1872 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7635 -2.6035 -0.2854 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4638 0.8283 -0.6777 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7109 -4.2132 1.3842 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3473 0.9814 0.7039 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3282 1.6507 -1.4003 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1618 -3.8012 1.5235 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0954 1.9569 1.3628 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0761 2.6263 -0.7412 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9599 2.7794 0.6404 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8707 1.7256 -0.0740 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0570 0.7184 -0.6075 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4563 -0.8902 -0.2052 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5470 1.5033 1.7207 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9400 -0.0983 2.1400 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9364 -1.0206 0.6515 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8452 -0.8092 -2.0879 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4836 -0.4749 -2.6570 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3351 0.8583 -2.4552 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7646 0.8608 2.8432 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2915 2.4755 2.3232 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0980 1.6657 3.6765 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9645 -1.4533 0.3652 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8522 -2.4789 0.2427 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3826 1.6273 -1.0300 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9358 1.7710 -1.5984 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3612 -2.6272 1.7641 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3342 -4.6108 2.3316 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6118 -4.9896 0.6184 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6958 0.3428 1.2940 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4223 1.5357 -2.4766 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7747 -4.6571 1.8219 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2747 -3.0176 2.2803 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5577 -3.4104 0.5805 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9992 2.0637 2.4403 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7464 3.2609 -1.3154 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6321 3.8775 2.3082 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3429 4.3626 0.7832 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 17 1 0 0 0 0 2 21 1 0 0 0 0 3 20 2 0 0 0 0 4 8 1 0 0 0 0 4 13 1 0 0 0 0 4 34 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 5 41 1 0 0 0 0 6 20 1 0 0 0 0 6 22 1 0 0 0 0 6 45 1 0 0 0 0 7 28 1 0 0 0 0 7 55 1 0 0 0 0 7 56 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 29 1 0 0 0 0 9 11 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 12 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 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 12 40 1 0 0 0 0 14 16 2 0 0 0 0 14 18 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 15 20 1 0 0 0 0 16 42 1 0 0 0 0 17 19 1 0 0 0 0 18 19 2 0 0 0 0 18 43 1 0 0 0 0 19 44 1 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 22 25 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 23 26 1 0 0 0 0 23 48 1 0 0 0 0 24 27 2 0 0 0 0 24 49 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 26 28 2 0 0 0 0 26 53 1 0 0 0 0 27 28 1 0 0 0 0 27 54 1 0 0 0 0 M END > 69332192 > 1 > 1 33 9 28 30 31 50 13 38 14 16 11 35 3 53 7 42 47 17 18 37 23 5 21 26 49 32 40 15 6 10 46 29 25 51 43 27 8 19 36 39 22 41 52 2 12 48 34 45 4 24 20 44 > 35 1 -0.57 13 0.69 14 0.12 15 0.09 16 -0.15 17 0.08 18 -0.15 19 -0.15 2 -0.17 20 0.54 21 0.08 22 0.3 23 -0.15 24 -0.15 26 -0.15 27 -0.15 28 0.1 3 -0.57 34 0.37 4 -0.73 41 0.37 42 0.15 43 0.15 44 0.15 45 0.37 48 0.15 49 0.15 5 -0.55 53 0.15 54 0.15 55 0.4 56 0.4 6 -0.73 7 -0.9 8 0.3 > 11 > 12 1 1 acceptor 1 11 hydrophobe 1 12 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 1 6 donor 1 7 cation 1 7 donor 6 14 15 16 17 18 19 rings 6 21 23 24 26 27 28 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 6 > 0421ECE000000001 > 81.2675 > 60.949 > 10 15 17386291003505338717 10006869 2 18200593588476020845 10912923 1 18059576841953170727 11070050 100 18410012160906879368 11297750 10 17534048689036266030 11399939 17 18059276708748120230 12661589 4 14707797055134181225 13533116 47 18335139743760463147 13540713 4 17605261892244967533 13955234 65 18335422318497014018 14461889 52 18041571342442139203 14565420 104 18340483465077298328 146900 427 18343590629018363809 14739800 52 18060129942649959657 14849402 71 18337397046012628706 15064986 96 17825637055693610688 15475509 84 18052259492337021504 15927050 60 18337110189701242382 16096371 109 18260823800278721040 19377110 9 18131062706865957611 1979834 28 17967537878041588820 21033648 29 18265902548020800624 21049683 118 18055330673880247448 21049683 271 17970074353532536982 21703447 108 17969771991427777827 21859007 373 16734652097398890727 22149856 69 18116457920153628545 22182313 1 17531799152496103935 23559900 14 17168721721396778239 23845131 108 18262513827018663178 244849 19 17169809116774198031 249999 5 18335136475744187418 25147074 1 18200295698134357495 3178227 256 18334297535919731338 32027 91 17823976737075117787 3411729 13 18411698785910909818 5104073 3 18337965493803907171 5385378 56 18409172108184869392 57091435 61 18131633425840808888 67856867 119 18337947892379217439 9962374 69 18341043009259505631 > 538.69 17.16 4.36 1.86 29.55 3.96 0.67 -11.61 3.88 -11.23 2.29 1.46 -0.32 -1.52 > 1118.965 > 306.6 > 2 5 10 $$$$