5076668 -OEChem-04192419343D 51 53 0 1 0 0 0 0 0999 V2000 -0.5572 -1.3232 0.0962 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1899 2.6582 -0.8507 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5707 3.6074 0.2290 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0169 -2.2866 0.0789 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6832 0.0444 -0.0262 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5102 -0.2371 0.4011 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.8610 -0.9025 0.1467 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3725 1.0592 -0.4271 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3575 -1.2192 0.0912 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0645 1.8009 -0.1073 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0458 -0.4981 0.0494 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8936 0.8704 -0.0638 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9962 0.0750 0.4957 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9745 -1.3001 -1.3350 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9930 -2.1622 1.0193 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5152 1.2387 -0.1026 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3180 0.1437 -0.0248 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0122 2.5860 -0.2056 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4408 -1.1375 0.0244 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9155 -0.9515 -0.0222 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4521 0.2296 0.4451 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6973 -1.9669 -0.5310 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8356 0.4033 0.4015 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0805 -1.7933 -0.5747 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6497 -0.6083 -0.1083 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4448 1.6696 0.9008 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4399 0.0425 1.4631 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1897 1.7621 -0.2439 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3635 0.8387 -1.5004 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4649 -1.7151 -0.8763 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3097 -1.9970 0.8623 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1573 2.2927 0.8691 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9065 2.5844 -0.8572 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8528 0.5175 1.4878 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9625 -0.4438 0.5091 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0994 0.8836 -0.2344 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2719 -2.0784 -1.6416 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8884 -0.4557 -2.0234 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9706 -1.7256 -1.5180 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3065 -2.9586 0.7146 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0037 -2.5814 0.9466 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8088 -1.9353 2.0754 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1608 0.9339 -0.1305 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5161 3.5815 -0.9093 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8513 1.0178 0.8873 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2712 -2.8935 -0.9039 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7145 -2.5803 -0.9726 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7289 -0.4866 -0.1464 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5808 1.6189 1.9857 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4193 1.8544 0.4361 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8091 2.5297 0.6640 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 17 1 0 0 0 0 2 18 1 0 0 0 0 2 44 1 0 0 0 0 3 18 2 0 0 0 0 4 19 2 0 0 0 0 5 17 1 0 0 0 0 5 19 1 0 0 0 0 5 43 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 27 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 8 10 1 0 0 0 0 8 28 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 12 2 0 0 0 0 12 16 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 21 23 2 0 0 0 0 21 45 1 0 0 0 0 22 24 1 0 0 0 0 22 46 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 24 25 2 0 0 0 0 24 47 1 0 0 0 0 25 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 M END > 5076668 > 0.8 > 1 39 21 37 30 27 32 6 19 29 22 38 23 12 34 33 26 35 28 20 14 31 11 16 7 25 9 18 13 24 15 8 36 2 17 4 10 5 3 > 26 1 -0.08 10 0.18 11 -0.14 12 -0.18 16 -0.09 17 0.1 18 0.81 19 0.54 2 -0.65 20 0.09 21 -0.15 22 -0.15 23 -0.14 24 -0.15 25 -0.15 26 0.14 3 -0.57 4 -0.57 43 0.37 44 0.5 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.49 9 0.18 > 5.8 > 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 3 2 3 18 anion 4 7 13 14 15 hydrophobe 5 1 11 12 16 17 rings 6 20 21 22 23 24 25 rings 6 6 8 9 10 11 12 rings > 26 > 0 > 1 > 0 > 0 > 0 > 1 > 4 > 004D76BC00000001 > 81.668 > 45.785 > 10 15 18336820988119661744 10411042 1 18409733984786856717 11524674 6 15985100821344955175 11578080 2 16485261050734385498 11646440 116 18408613568851566699 12166972 35 18343585157119473520 12236239 1 17918555734789080983 12516196 113 18411699893801215763 12596602 18 17775289352309416171 12623949 98 17845666837342055630 12717326 120 16518223373894415099 12730499 353 18202565073581665922 13288520 33 18409168801555813175 13402501 40 18410855460392204866 13533116 47 18200875179506487080 13685833 64 18409451392633333115 13782708 43 17845932931792893838 13862211 1 18408602552255475986 14461889 52 18409162251667812722 14840074 17 17989200460379487550 14849402 71 17916307306409134289 14856354 85 15625937677536189013 14933364 13 18343585135691862578 14955137 171 18341614845256869889 15183329 4 8574719004998083614 15196674 1 18411136892656339904 15716309 27 18059856160313194263 15849732 13 18201999945567954247 15927050 60 17692535932948748844 16087824 20 18265052424307805733 16120349 18 18201433718617860849 17492 89 18122341277624613506 17844677 252 18271250426432967864 1813 80 17603867797648609260 18335252 98 18411141346711843570 18608769 82 18341327869065051240 20567600 70 18262238923383723667 21033648 29 17774425123664773723 21130935 74 18272374165502366435 21236236 1 18340206293863442337 21267235 1 18409455773252081031 21521721 280 18130788992668707146 21682296 61 18413112753648305695 21792934 111 18411409588435399104 221357 26 18271808987325302034 22149856 69 18341346529875150081 2260408 40 17630638698340790411 2297311 6 18339931419940106014 23522609 53 18055946305265172640 23559900 14 18336260254100391497 24771293 8 18270955873180971536 24771750 20 17683537490831988900 2747138 104 18335994128714298322 283562 15 18263926544498102129 3004659 81 17967536778946536452 3009799 131 18113613482807492197 3178227 256 18261688042757993723 335352 9 18408602544831073597 3383291 50 18113904909371998723 34797466 226 17489313001450133916 350125 39 18410294726995543889 4073 2 18261678176870331826 4325135 7 18412263943704225374 4461854 278 17987529263527036919 4463277 17 18412263926244748627 5104073 3 18269550551370426866 5486654 2 18408609180028284758 59682541 35 18339355366653433720 59755656 215 18334859385787011862 > 516.33 18.53 2.8 0.84 3.89 1.75 -0.04 -7.19 1.52 0.45 -0.14 -0.4 -0.1 1.08 > 1098.456 > 291.1 > 2 5 10 $$$$