52473122 -OEChem-04262408383D 52 55 0 0 0 0 0 0 0999 V2000 0.9824 -1.5038 -0.2316 N 0 3 0 0 0 0 0 0 0 0 0 0 -4.2957 -0.7420 0.8226 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.6008 -0.0033 0.9357 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6867 1.9248 -1.0037 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8503 -1.0816 0.3233 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5560 -0.8918 1.0812 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0423 -2.4722 -0.7717 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7637 -0.1548 0.8919 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3669 -1.7478 -0.9750 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3435 -2.1361 -0.1321 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1712 -0.3589 0.1334 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4598 -1.1337 -0.1468 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5005 0.7110 -0.6732 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3405 0.0672 0.4692 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8721 0.9834 -0.4633 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8210 -0.5100 -1.3412 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1360 -0.8247 1.0334 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5345 0.7309 -0.1750 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8583 0.4222 -1.3553 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1735 0.1075 1.0194 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6415 1.7301 -0.1897 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3376 2.9592 0.6877 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9939 1.1168 0.2207 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3926 0.9410 0.3855 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9546 1.8667 -0.5453 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0495 -0.7416 -0.9203 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0135 -1.8826 1.0596 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4690 -1.6996 1.8165 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3307 -0.1880 1.3982 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3313 -2.8525 -1.7282 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1308 -3.2976 -0.0566 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6086 0.7021 0.2230 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0892 0.2576 1.8549 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1188 -2.4623 -1.3322 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2521 -0.9955 -1.7665 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3583 -2.7655 0.7660 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4644 -2.8039 -0.9943 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3466 -1.5019 1.4871 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8261 1.2342 -1.3371 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3011 -0.7426 -2.2669 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8637 -1.3024 1.9708 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1264 0.8990 -2.2943 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6860 0.3333 1.9504 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7682 2.1039 -1.2150 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1253 3.7125 0.5789 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3880 3.4209 0.3949 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2704 2.6982 1.7493 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2363 0.2533 -0.4087 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7984 1.8516 0.1079 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9920 0.7819 1.2636 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4237 0.9358 0.7224 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6323 2.6063 -0.9577 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 1 10 1 0 0 0 0 1 26 1 0 0 0 0 2 11 1 0 0 0 0 2 14 1 0 0 0 0 2 38 1 0 0 0 0 3 14 2 0 0 0 0 3 24 1 0 0 0 0 4 15 2 0 0 0 0 4 25 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 5 27 1 0 0 0 0 6 8 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 7 9 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 12 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 13 2 0 0 0 0 12 16 2 0 0 0 0 12 17 1 0 0 0 0 13 15 1 0 0 0 0 13 39 1 0 0 0 0 14 15 1 0 0 0 0 16 19 1 0 0 0 0 16 40 1 0 0 0 0 17 20 2 0 0 0 0 17 41 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 19 42 1 0 0 0 0 20 43 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 44 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 24 25 2 0 0 0 0 24 51 1 0 0 0 0 25 52 1 0 0 0 0 M CHG 1 1 1 M END > 52473122 > 0.8 > 1 27 20 29 23 22 19 21 12 4 26 17 10 28 25 14 15 9 18 16 13 11 3 24 5 8 7 2 6 > 30 1 -0.96 10 0.65 11 -0.33 12 -0.14 13 -0.15 14 0.11 15 0.26 16 -0.15 17 -0.15 18 -0.14 19 -0.15 2 0.03 20 -0.15 21 0.14 24 0.16 25 0.16 26 0.45 3 -0.57 38 0.27 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 5 0.18 51 0.15 52 0.15 6 0.5 7 0.5 > 5.2 > 10 1 1 cation 1 1 donor 1 2 donor 1 4 acceptor 3 2 3 14 cation 3 21 22 23 hydrophobe 5 2 11 13 14 15 rings 6 1 5 6 7 8 9 rings 6 12 16 17 18 19 20 rings 6 3 4 14 15 24 25 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 0320AD2200000001 > 52.5725 > 50.879 > 10 15 18187366532391902163 10554248 39 18200300018554848822 10740516 88 11748030445448772640 10939801 23 18041002894936373700 11796584 16 11527939046029656389 12166972 35 11239995672303979218 125118 31 18262799562697688273 12596602 18 17821446837679681731 12633257 1 15647054923798038702 12760667 363 8286203842428913359 12838862 33 18272074012229590416 12895836 83 18342736346885261711 13150687 139 17418105317316411982 13540713 4 16269934917589678610 13668630 136 11024108745980455656 13673619 4 10663820775891413210 13685833 64 8718828687157942006 13782708 43 9294988164965047217 13862211 1 11097858497209174547 13911987 19 17775567529199759151 14211702 104 7925367254728940912 14216079 64 8286206045467600321 14251757 52 18410573968161856577 14251764 18 16587747555333305086 14251764 30 8862940576319190900 14461889 52 17603878818323623123 14556957 393 16630261271748939200 14565420 104 18040713658594731546 14598715 104 18114169822933638373 14739800 52 18040987397886585217 14840074 17 17346596353209734997 14931854 50 17561091302228384064 15183329 4 14189578520259587791 15188451 53 12107783016854779742 15238133 3 17676776457052365932 15419008 145 17750220440748613108 15475509 35 11530753839305994748 15519825 34 16298675013541357971 15575132 122 17560804261026883017 1577012 14 18411130360196192830 16728433 281 14762684573136062755 16989713 51 17701813509132960071 17134984 74 12751520678808321148 1768 124 12396293768867564520 1768 4 18342747342455051753 18335252 114 18273210881572194372 19427546 20 18058162998274571943 19784866 240 10375872986959915322 20105231 36 14692567750433846039 20157964 124 18342177735571495862 20281389 69 18260547805395364872 20505436 4 18335415799370103026 20715895 44 18411982490371350828 21095086 4 11603637098015733496 21130935 74 17822574907025693611 21150785 3 17632293488977839567 21298829 104 18413393120107352689 21304304 249 8214142962609362936 21641784 216 17773888510314252577 21987483 16 13624968399297518729 23522609 53 16773254889798380771 23559900 14 11095580292353719867 23569914 2 17391586178258656293 25122255 55 9799692631501355357 25269216 80 16988269993737237583 270888 7 18339640144322727396 2748736 6 18412538799556298373 2838139 119 18409439280683081884 2916195 48 18186239507266931323 312425 54 16443064993398185786 3472631 163 18272090543605704822 34797466 226 18131357379776002815 3627633 1 17620470646298236278 4340502 62 17167864144896971922 445580 126 18411976962753443184 465052 167 8502368945214992666 474113 269 11674877827700924305 5104073 3 14491013983610481640 5385378 56 17240475893718231394 54039377 194 8718554926454503648 543368 44 18342177748440333105 56633871 153 11674878913636872008 5718773 13 8718818787169024313 59682541 35 18114471132485273977 59682541 52 16845023334037720742 59755656 215 11671781551148811621 6438161 24 11815898921104620076 6697151 62 17394699823200005294 6898599 12 17702377541000745702 7970288 3 9007064565142011740 960060 61 15123792877388870950 9962374 69 10881695653718136138 > 494.56 22.82 2.38 1.16 3.69 0.35 0.08 18.9 -0.9 -1.65 0.29 -0.34 -0.06 1.04 > 1061.934 > 269.6 > 2 5 10 $$$$