21003831 -OEChem-05112423133D 53 56 0 0 0 0 0 0 0999 V2000 4.7184 1.5411 -0.8124 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2898 0.3039 0.2816 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4789 0.6350 0.6097 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9861 -1.2668 -0.0689 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2833 -0.5634 -0.2551 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5497 0.5948 -0.8917 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3875 -0.3103 1.4378 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8052 1.3596 -0.4682 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6491 0.4780 1.8072 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6502 0.0258 0.1015 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5714 -0.1948 0.3828 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5676 1.0728 0.1059 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6798 0.2683 -0.3262 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2998 -1.4859 -0.2391 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9133 0.7176 -0.0820 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5523 -1.5010 0.8720 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7183 -2.9040 -0.4333 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1923 2.4154 0.2860 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7691 -0.5750 -0.5460 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8608 1.7384 -0.0838 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6417 -2.3441 0.6520 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6550 -3.4001 0.6846 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3729 -3.1421 -1.8072 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1600 3.4152 0.2798 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7500 -1.8811 -0.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4956 3.0759 0.0947 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8917 1.9268 -1.5247 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 -0.3496 -1.3776 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0028 1.1951 -1.6244 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2817 -0.3144 2.3074 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6180 -1.3541 1.2003 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5272 2.3577 -0.1068 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4304 1.5085 -1.3528 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1856 0.0069 2.6389 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3588 1.4754 2.1625 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8192 -3.5341 -0.3966 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7147 -1.9097 1.4258 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1568 2.7080 0.4377 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6637 -0.2868 -1.0868 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9129 1.4992 -0.2267 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6272 -3.3615 1.0319 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8835 -4.4634 0.5549 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1877 -3.2714 1.6671 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6014 -2.8480 0.6897 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7028 -2.8279 -2.6152 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5999 -4.2040 -1.9492 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3071 -2.5789 -1.9098 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8744 4.4532 0.4198 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5974 -2.5388 -0.2277 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2573 3.8501 0.0889 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7791 1.9077 -0.8829 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0227 1.3363 -2.4379 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7502 2.9666 -1.8379 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 27 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 10 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 3 11 1 0 0 0 0 4 10 2 0 0 0 0 4 14 1 0 0 0 0 5 14 2 0 0 0 0 5 15 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 11 13 1 0 0 0 0 11 16 2 0 0 0 0 12 15 1 0 0 0 0 12 18 2 0 0 0 0 13 19 2 0 0 0 0 14 17 1 0 0 0 0 15 20 2 0 0 0 0 16 21 1 0 0 0 0 16 37 1 0 0 0 0 17 22 1 0 0 0 0 17 23 1 0 0 0 0 17 36 1 0 0 0 0 18 24 1 0 0 0 0 18 38 1 0 0 0 0 19 25 1 0 0 0 0 19 39 1 0 0 0 0 20 26 1 0 0 0 0 20 40 1 0 0 0 0 21 25 2 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 24 26 2 0 0 0 0 24 48 1 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 M END > 21003831 > 0.8 > 3 32 34 5 36 16 29 13 21 18 38 31 4 12 39 11 27 40 19 9 20 24 17 30 26 28 35 1 7 23 14 33 8 37 6 15 22 10 25 2 > 32 1 -0.36 10 0.41 11 0.1 13 0.08 14 0.48 15 0.31 16 -0.15 17 0.14 18 -0.15 19 -0.15 2 -0.84 20 -0.15 21 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.28 3 -0.84 37 0.15 38 0.15 39 0.15 4 -0.62 40 0.15 41 0.15 48 0.15 49 0.15 5 -0.62 50 0.15 6 0.37 7 0.37 8 0.37 9 0.37 > 5.2 > 9 1 1 acceptor 1 3 cation 3 17 22 23 hydrophobe 3 2 4 10 cation 3 4 5 14 cation 6 11 13 16 19 21 25 rings 6 12 15 18 20 24 26 rings 6 2 3 6 7 8 9 rings 6 4 5 10 12 14 15 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 01407E3700000003 > 117.999 > 45.848 > 10411042 1 18123469638811168495 10462674 125 14470437989676661078 10595046 47 18335423499918481556 11524674 6 16917347026869226423 11545043 162 18060133254085562242 11796584 16 18201158750585220726 11991303 11 18263913364182253535 12107183 9 17975974255000086472 12236239 1 18113340769511856961 12616971 3 17531519885221980936 12788726 201 18262512727411960203 12969540 114 15864073165496264194 13167823 11 18408603652099302714 13583140 156 17703211988637049856 13690498 29 18272091651042901847 13782708 43 17274531135710293375 14251757 5 18342174419339681545 14347332 77 18340483460671606455 14790565 3 18048880689094741297 15042514 8 18410575111482623499 15183329 4 18337674096925240828 15230672 131 18122908625434901822 15250474 111 18336253566399137242 17349148 13 13830119594775038160 17492 89 18337670935539258163 17818456 19 18337677391007310836 17844677 252 18410018749286613920 20101258 96 18266466584658600289 21065201 7 18342725321629938160 21703447 108 18126830827653693369 22393880 68 18413674608638248238 23522609 53 18055103035775896569 23559900 14 18271794722937540000 3004659 81 18339361843480108762 3298306 158 17774437174953096694 3610482 184 18042425602277335380 4058900 60 17836649622418966657 4073 2 18113908173762784282 4214541 1 18338797819019978792 44062 13 18272366451635243775 497634 4 18187363246625753175 504579 68 18335422378779030846 508706 21 18060700589353944487 5104073 3 18343862225485677418 559249 180 18267298742376332955 59755656 520 18266451024124137557 613672 6 17835774754528538067 633830 44 17531251625828108448 6700243 42 17700730420805626197 70251023 43 18120655988133131841 7970288 3 17979632661110253655 > 529.85 14.69 3.91 1.2 12.73 0.95 0.02 2.75 3.31 -6.26 0.48 0.53 0.26 -2.21 > 1147.808 > 288.4 > 2 5 10 $$$$