3241059 -OEChem-05092405473D 60 64 0 1 0 0 0 0 0999 V2000 1.4627 -2.2627 1.3774 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.9195 2.2400 -1.2437 S 0 0 0 0 0 0 0 0 0 0 0 0 5.0773 -1.4795 -0.6237 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1057 -1.4191 -2.5417 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2337 -0.6147 1.8005 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8107 1.7522 0.5305 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4194 1.8823 -0.3931 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.3280 0.4057 -0.0511 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2952 0.2714 -1.8828 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5585 1.7488 0.9552 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0995 2.0193 1.3751 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7891 0.2331 0.8790 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0831 1.2197 0.5995 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3732 0.0633 -0.0331 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2947 -0.7189 -0.7984 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7698 -0.4680 0.0054 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8657 2.4100 -0.4048 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5072 2.3542 2.0053 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9901 0.0833 -0.9273 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7925 1.2441 -0.2551 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0613 -2.1187 -0.2131 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0964 -0.4241 -1.8509 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2758 -3.3301 -0.8135 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4031 1.3594 -1.1839 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4505 1.4577 -0.5602 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7317 0.8399 -0.0753 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9436 0.0207 1.3139 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0147 0.9511 -0.6174 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9406 -4.4110 0.0522 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4851 -3.9719 1.2758 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6265 -0.2685 0.4719 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8801 -1.0692 1.8274 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9626 1.7849 2.4395 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8913 3.0922 1.2658 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7309 -0.2249 1.8743 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7876 0.0246 0.4755 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6785 -0.8441 -1.8223 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2227 2.0340 -1.2069 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7239 3.4956 -0.3535 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9042 2.2268 -0.7038 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3600 3.4364 2.0940 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3389 1.9136 2.9945 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5556 2.1791 1.7387 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6287 2.6243 1.0130 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5520 2.7432 0.1252 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6533 -3.4481 -1.8210 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7722 1.7348 -1.5726 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5187 2.3584 0.0649 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8605 1.7452 0.5323 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0412 1.0720 -1.1008 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9861 0.8881 1.9852 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9393 -0.4069 1.3619 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6188 0.6938 0.3670 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9504 0.0665 -1.2605 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0291 -5.4574 -0.2092 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1645 -4.5730 2.1149 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6648 0.0760 0.5111 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5976 -1.1624 -0.1631 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7917 -1.9906 1.2388 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6335 -1.3148 2.8654 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 30 1 0 0 0 0 2 24 1 0 0 0 0 2 28 1 0 0 0 0 3 16 2 0 0 0 0 4 22 2 0 0 0 0 5 31 1 0 0 0 0 5 32 1 0 0 0 0 6 13 1 0 0 0 0 6 20 1 0 0 0 0 6 44 1 0 0 0 0 7 20 1 0 0 0 0 7 24 1 0 0 0 0 7 45 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 22 1 0 0 0 0 9 24 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 17 1 0 0 0 0 10 18 1 0 0 0 0 11 13 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 16 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 15 19 1 0 0 0 0 15 21 1 0 0 0 0 15 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 20 2 0 0 0 0 19 22 1 0 0 0 0 21 23 2 0 0 0 0 23 29 1 0 0 0 0 23 46 1 0 0 0 0 25 28 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 26 31 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 27 32 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 28 53 1 0 0 0 0 28 54 1 0 0 0 0 29 30 2 0 0 0 0 29 55 1 0 0 0 0 30 56 1 0 0 0 0 31 57 1 0 0 0 0 31 58 1 0 0 0 0 32 59 1 0 0 0 0 32 60 1 0 0 0 0 M END > 3241059 > 1 > 1 10 73 95 34 102 84 100 56 4 104 65 13 60 96 68 46 45 89 59 16 14 37 17 70 78 103 80 36 90 79 12 49 85 28 52 94 53 3 66 58 105 24 62 50 29 31 61 8 19 64 55 32 83 38 15 7 18 77 54 71 92 51 93 42 81 26 20 74 11 97 72 75 69 27 63 82 48 30 2 99 67 22 39 41 6 35 9 101 25 43 98 87 86 47 40 33 57 21 88 76 5 44 91 23 > 34 1 -0.08 11 0.14 12 0.06 13 -0.04 14 -0.12 15 0.46 16 0.49 19 -0.12 2 -0.37 20 0.2 21 -0.14 22 0.77 23 -0.15 24 0.64 25 0.27 26 0.27 27 0.27 28 0.23 29 -0.15 3 -0.57 30 -0.11 31 0.28 32 0.28 4 -0.57 44 0.4 45 0.4 46 0.15 5 -0.56 55 0.15 56 0.15 6 -0.6 7 -0.55 8 -0.81 9 -0.66 > 7.2 > 14 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 6 donor 1 7 donor 1 8 cation 1 9 donor 3 10 17 18 hydrophobe 5 1 21 23 29 30 rings 6 10 11 12 13 14 16 rings 6 5 8 26 27 31 32 rings 6 6 13 14 15 19 20 rings 6 7 9 19 20 22 24 rings > 32 > 0 > 1 > 0 > 0 > 0 > 1 > 34 > 0031746300000001 > 65.3035 > 71.152 > 10 15 18410289237552689889 10169797 241 18262803947617133419 10258939 38 17968088682060241957 10669705 251 18041574645541301315 10670039 82 11023842656441853675 10763959 59 10591753290680465275 11421498 54 17489308529861723624 11719270 70 18261114088391211321 11963148 33 17967810535751777603 12047536 79 18129108815012285857 12596602 18 18060143111652529281 12730499 353 18410571756474959182 12788726 201 17686588614846780146 12977781 61 15722171190984778955 13140716 1 18268125631925172844 13692114 37 18261111906432488787 14068700 675 15936405646321838733 14068700 686 18188485770462240205 14114211 68 18339936969765950644 14461889 52 18259702285718304849 14747281 78 17774735272461175156 14849402 71 17346311669972024233 15183329 4 9151180861335280565 15347590 135 18342736321400483769 15510800 12 17531546338563984275 16990366 60 17829324688397026314 19319366 153 18342442739210995814 21033648 29 18198609120802091752 21197605 99 18334016098727632699 21521721 280 18343298206259939944 21623969 137 18408041801778731021 21781051 124 18187088339276724786 22149856 69 18335996276815845521 22224240 67 18340199790745087481 22956985 138 16881019025127689666 23576562 1 9367045792767056961 25222932 49 18410292510903157087 312425 54 18264217907613466049 3178227 256 18342174496449067944 3383291 50 17603878836484603027 4073 2 18334295319548223557 4093350 32 17275109409500060062 4339292 15 11170452610890488176 4340502 62 18334009475982429430 437795 51 18411140212571374326 4408954 87 18336548313215585643 474113 269 10159439595654670652 4874694 18 18187917371270680653 5104073 3 18197784302487414249 5109719 28 18411984692962047809 54076057 255 15626219139042409659 613672 6 17386021554980011825 6376802 90 17534325757535280637 6523845 18 18335990801011475428 > 628.71 20.32 3.9 1.82 44.89 4.62 -0.05 -7.62 11.53 -5.41 0.5 0.46 0.13 3.07 > 1328.668 > 355.4 > 2 5 10 $$$$