11776794 -OEChem-04262411003D 42 44 0 1 0 0 0 0 0999 V2000 4.4512 -1.0509 0.2543 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1289 1.0513 0.5397 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0473 -0.5602 -0.0832 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2618 0.7258 0.2294 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1132 0.7801 -0.4502 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3609 -0.2455 0.6588 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2681 1.8373 -0.0671 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2507 -1.7307 0.5010 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6252 1.2368 0.3392 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9386 -0.4573 -0.0604 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1784 -1.7849 -0.0686 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3175 -0.8045 -1.5880 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8097 2.0984 -0.0879 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2560 -0.3900 0.2440 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2594 2.0807 -0.5158 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9692 0.9291 0.1461 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1398 -1.5497 0.6150 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7895 -2.1657 -0.6063 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0811 0.7610 1.3179 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0114 0.7598 -1.5404 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2320 -0.3702 1.7414 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0516 2.7487 0.4995 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2719 2.1007 -1.1307 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1869 -1.6359 1.5933 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7617 -2.6811 0.3048 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3612 1.3627 -0.4630 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0279 1.7454 1.2223 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7047 -2.5719 0.4763 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1344 -2.1302 -1.1092 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9242 -0.0113 -2.0362 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8599 -1.7460 -1.7334 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3995 -0.8720 -2.1778 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2991 2.9406 -0.5693 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7555 2.2691 0.9960 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3614 1.9807 -1.6017 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7418 3.0153 -0.2096 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2423 -0.7262 0.7172 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5900 -2.3179 1.1665 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9188 -1.2307 1.3182 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4342 -2.9997 -0.3105 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0407 -2.5540 -1.3049 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4095 -1.4387 -1.1417 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 37 1 0 0 0 0 2 16 2 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 8 1 0 0 0 0 3 12 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 19 1 0 0 0 0 5 10 1 0 0 0 0 5 13 1 0 0 0 0 5 20 1 0 0 0 0 6 9 1 0 0 0 0 6 21 1 0 0 0 0 7 9 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 11 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 11 1 0 0 0 0 10 14 2 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 15 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 17 18 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 M END > 11776794 > 0.6 > 2 1 > 11 1 -0.68 10 -0.28 11 0.14 14 -0.12 15 0.06 16 0.49 17 0.14 2 -0.57 37 0.4 5 0.14 6 0.28 > 2.4 > 7 1 1 acceptor 1 1 donor 1 18 hydrophobe 1 2 acceptor 5 3 4 6 7 9 rings 6 3 4 5 8 10 11 rings 6 5 10 13 14 15 16 rings > 18 > 4 > 0 > 0 > 0 > 0 > 1 > 8 > 00B3B31A00000002 > 47.0446 > 35.601 > 10608611 8 18410852140203273296 10616163 171 18410855451812891107 10922523 26 18272935998832180502 10967382 1 18337671893216491489 11132069 177 18411702075797654425 11806522 49 18194959871362693591 12251169 10 18336828593747256169 12382932 28 18412265029935364233 12403259 226 18411973689482208056 12500047 106 18044649811163484877 12596599 1 17987819456742882579 12633257 1 18339643334755662385 13140716 1 18409736170519165249 13221675 6 18335987463062185011 13296908 3 18272093798531622935 13581323 91 18335416902642947470 13583140 156 15123512497333603475 14223421 5 18410854330599287750 15196674 1 18410572911594367000 15219456 202 18202570570395545284 15442244 35 18409164407350731722 15536298 74 18341896311606514728 15775835 57 18409170991182084184 16945 1 18265616481159216893 17357779 13 18265032804120796151 17804303 29 18410016515876986388 18186145 218 18343309136734988312 200 152 18200019768276404039 20261772 1 18410303514345189891 20510252 161 18341895229021724321 21267235 1 18409456903282381475 21501502 16 18410013272881532164 221490 88 18409454691416155762 2334 1 18337676441824364685 23388829 49 18195244649263862727 23402539 116 18340196475156779598 23463225 33 18334857246576228680 23557571 272 18201445795601549919 23559900 14 18270116799964394726 2748010 2 18410857680816320461 2871803 45 18335129938613928847 3286 77 18335133232869545790 335352 9 18337671893200615556 34934 24 18335697218168431265 474 4 16590009358648550036 5104073 3 18411416228528445528 53812653 166 18339921520024638440 69090 78 18340763759053819429 7097593 13 17753594763912567210 7364860 26 18123750855324969802 84936 31 16558198085773939070 8809292 202 18261116252906964323 9709674 26 18411704283231801767 > 358.69 7.12 2.43 0.89 0.04 0.25 0.21 -1 -0.72 1.2 0.14 -0.22 -0.17 0.01 > 759.007 > 200.6 > 2 5 10 $$$$