69470187 -OEChem-03282414573D 28 28 0 0 0 0 0 0 0999 V2000 -2.6300 -0.4285 0.1407 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.8509 -0.8065 1.5520 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7048 0.3319 -0.5266 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8769 1.0044 0.2864 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.1533 0.3583 -0.0541 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2401 1.1541 0.9117 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3003 0.3488 0.1573 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1040 0.2319 0.7646 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9400 -1.1361 0.1128 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4475 1.6348 -0.8565 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8381 1.2257 -1.0721 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9691 -1.9360 -0.6699 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4928 -1.9829 -0.7462 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1661 0.8255 1.9544 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4898 2.2208 0.9087 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2722 0.4859 0.6448 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3901 0.7337 -0.8654 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0528 -0.3832 1.6490 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8698 -1.5333 1.1319 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9647 -1.2841 -0.3627 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1280 2.2931 -1.3612 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5762 1.4345 -1.8224 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0338 -1.5858 -1.7051 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9610 -1.8499 -0.2150 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6937 -2.9952 -0.6862 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4372 -2.5204 -0.6413 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2937 -1.7633 -1.7964 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6754 -2.5578 -0.3075 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 5 1 0 0 0 0 1 13 1 0 0 0 0 4 6 1 0 0 0 0 4 8 2 0 0 0 0 4 10 1 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 7 9 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 9 12 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 10 11 2 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 M CHG 1 4 1 M END > 69470187 > 0.6 > 1 4 70 49 54 60 30 72 46 40 76 58 31 61 13 39 51 78 44 55 71 33 45 74 47 50 12 57 62 35 38 59 73 52 77 27 66 15 75 41 32 53 63 26 23 24 14 42 34 2 25 21 64 69 56 65 68 18 6 9 36 67 28 43 10 8 37 17 3 7 20 48 11 22 16 29 19 5 > 13 1 1.59 10 0.2 11 0.2 13 0.11 18 0.15 2 -0.65 21 0.15 22 0.15 3 -0.65 4 -0.76 5 -0.65 6 0.51 8 0.65 > 4 > 4 1 12 hydrophobe 1 2 acceptor 1 3 acceptor 5 4 5 8 10 11 rings > 13 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 042407EB00000001 > 10.5489 > 20.315 > 10353120 184 17167855370373425813 10465860 71 17240491298984861948 11715629 250 10809338949309609394 11769659 78 18272644688153599454 12006461 19 18272932726167554902 12932764 1 18127983103223868521 13296908 3 18186519929464932131 13571099 22 18342171185155226845 14252887 29 18334860562454447000 14577589 140 18408601474682564111 17834074 16 18411416185578797574 18186145 218 16081086008637174636 19766037 51 18262533515211674398 20281407 28 18411981373152086364 20281475 54 18341898506366393062 20645477 70 18341322344998825294 20711985 344 17823688677311667860 20871998 22 18261112997485446360 20871999 31 17822578188005673684 21061003 4 17845932910354493034 22485316 2 18341889706004777220 22959321 54 8358253752628047470 23382010 3 14201695207254345104 23402539 116 17458616831483482192 23557571 272 18040704832716473804 449060 23 18260259776335516224 581208 293 18340198708845579208 7364860 26 17972886031453891540 81228 2 17968365750110324221 > 249.68 6.59 1.94 1.12 1.61 0.67 -0.12 3.64 0.07 0.76 0.53 -0.39 -0.07 0.61 > 479.235 > 155.8 > 2 5 10 $$$$