53694223 -OEChem-04242419563D 46 48 0 0 0 0 0 0 0999 V2000 -4.8102 1.4743 0.4264 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4964 -1.4504 0.3620 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2911 1.3512 0.4585 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7383 0.7023 -0.4353 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6361 3.4194 -0.3853 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6721 -2.8764 0.3073 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9548 -0.0632 -0.4930 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8048 -1.7765 -0.1082 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8125 -0.8589 0.5828 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0725 -3.2363 0.2519 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8400 -1.5816 -1.6232 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0881 -0.1669 0.1294 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6987 0.0159 0.6809 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7885 2.0321 -0.0211 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2079 -0.1835 0.1692 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0845 -0.8513 -0.3279 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9449 1.5761 0.3001 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2218 1.1695 -0.1299 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2134 2.2706 -0.1874 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3464 0.9777 0.7781 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1362 2.8583 -0.6599 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0202 0.7498 0.9387 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5029 2.6304 -0.4993 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4262 -0.8456 0.3910 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1871 -2.2305 -0.6126 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5008 -2.2104 0.1011 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3970 -2.8959 -0.3943 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8296 -1.2521 0.4666 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6031 -0.7832 1.6562 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8446 0.1596 0.1879 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0637 -3.5631 -0.0790 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0011 -3.3885 1.3350 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3216 -3.8925 -0.2029 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7270 -2.0642 -2.0506 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8864 -0.5386 -1.9461 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9560 -2.0255 -2.0958 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7190 -0.1838 1.7572 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0584 -0.7016 0.1527 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0400 0.3344 1.3123 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1885 3.6820 -1.2903 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3249 -0.0617 1.5931 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2190 3.2762 -0.9999 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2860 -0.3064 0.7779 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3308 -2.7755 -0.9997 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4671 -3.9578 -0.6161 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3335 -2.2526 0.6529 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 18 1 0 0 0 0 2 8 1 0 0 0 0 2 12 1 0 0 0 0 3 13 1 0 0 0 0 3 17 1 0 0 0 0 4 12 2 0 0 0 0 5 19 2 0 0 0 0 6 26 1 0 0 0 0 6 46 1 0 0 0 0 7 16 1 0 0 0 0 7 18 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 9 28 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 10 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 13 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 19 1 0 0 0 0 14 20 2 0 0 0 0 14 21 1 0 0 0 0 15 16 2 0 0 0 0 15 24 1 0 0 0 0 16 25 1 0 0 0 0 17 22 2 0 0 0 0 17 23 1 0 0 0 0 18 19 1 0 0 0 0 20 22 1 0 0 0 0 20 39 1 0 0 0 0 21 23 2 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 24 26 2 0 0 0 0 24 43 1 0 0 0 0 25 27 2 0 0 0 0 25 44 1 0 0 0 0 26 27 1 0 0 0 0 27 45 1 0 0 0 0 M END > 53694223 > 1 > 1 35 22 25 46 37 4 3 87 23 18 68 73 21 67 2 54 30 58 6 40 19 24 77 71 14 47 79 56 16 34 89 83 88 9 15 61 66 63 11 8 48 36 28 76 5 41 93 64 26 49 31 7 45 20 12 90 13 72 65 86 80 52 69 27 17 70 51 92 42 85 75 91 32 55 74 43 33 84 57 10 29 38 59 81 60 39 53 62 50 82 78 44 > 32 1 -0.08 12 0.66 13 0.34 14 0.09 15 0.04 16 0.23 17 0.08 18 0.29 19 0.57 2 -0.43 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.08 27 -0.15 3 -0.36 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.45 5 -0.57 6 -0.53 7 -0.57 8 0.28 > 7 > 9 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 acceptor 4 8 9 10 11 hydrophobe 5 1 7 15 16 18 rings 6 14 17 20 21 22 23 rings 6 15 16 24 25 26 27 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 5 > 03334F0F00000001 > 80.0734 > 45.75 > 10050765 1 18410291423675894892 10209105 3 18408600358561480979 10669705 251 18130515196703749102 10740516 88 18271541831090114102 10939801 23 18271804696647607958 11059845 2 17915760695165486737 11135609 201 8213874725602339821 11393246 34 18413388726814056271 11524674 6 16988838363380255919 117089 54 18118692256019345971 11963148 33 18336823079432157154 11991303 11 14996578312433992730 12107183 9 18340495495961559857 12422481 6 17561362894010288062 12592606 108 18339640140328856255 12633257 1 15840989004881631637 12643181 29 18338510846843825453 12895837 130 8070018970087452881 12988421 55 12319454346762030897 13248334 5 18049724323556491397 13540713 4 18266437923614937785 1361 4 18411420644103205454 13673619 4 18273213114232722913 13690498 29 18040712546187574269 13757389 114 17605825925063930773 13782708 43 18131064948163711296 13911987 19 14490190501373700801 14178184 131 18059568117920616735 14216079 64 18341331175847393551 14251751 18 18342175553390233100 14251764 30 18410290307268110894 14347332 77 18335421261650280876 14420673 8 18411420631476727387 14556957 393 16153998945443698622 14767858 380 17458346317094447946 14931854 50 17749099007222357611 15152005 304 18265626557486115003 15183329 4 17458060461203863074 15352257 5 18272089387916980750 15461852 350 18336268939178514918 15510800 12 18131638854605274270 15684393 108 18113623421372969470 16120349 21 18341057346191960289 17492 89 18338794623670208373 17780758 139 17917711266951676001 18335252 98 18341331176216515816 20691028 202 9439107750945424626 20982279 24 17605565556237117955 21033648 29 14620256151945947985 21095086 4 18201447926575774950 21130935 74 18342739641051214720 21267235 1 18335422404870665193 21424621 283 9943805590800505484 21585483 132 17606106304992844410 21623969 137 17274822416281638838 21682296 61 18409733993276584283 21814621 53 17632004257190304328 22864921 47 18116129127269601746 23424784 1240 17988087682305077142 23522609 53 18122097322786316664 23559900 14 18341320176151877241 23569943 247 18264208006880620602 255183 451 18335140920824673916 270888 7 9367353630347611425 2748736 6 9511457801853601482 3004659 81 18040989709217364953 3383291 50 18334291010994653371 397830 11 18130210636931514872 406291 66 18411697720796417839 4107672 100 17895187758798998949 439807 62 18409450284284013222 44880168 125 18059284461738543463 465052 167 18273216409063352596 474113 269 18129369562566477847 5104073 3 14763762248554154776 54039377 194 18335425685766925083 543368 44 8718556012954388163 5470011 282 17603872242517566086 559249 180 18412262831624329969 5718773 13 18410572898524731750 5874358 3 16806708605327051466 636775 72 8934128453040405214 636775 8 18272098150415065270 6700243 42 17983043084376157804 6712543 237 16128380397853195775 7970288 3 18337668719520834119 8863177 126 18343858931562421272 9831232 110 18340488868604793806 9980921 7 11671780452001103531 999808 66 18202280282267392638 > 525.17 23.13 3.98 0.9 21.17 0.38 0.11 26.23 -0.05 -2.55 0.58 0.76 0.07 0.1 > 1123.328 > 293.2 > 2 5 10 $$$$