6950723 -OEChem-03192403103D 28 27 0 1 0 0 0 0 0999 V2000 -3.2490 0.3857 0.3248 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.6317 -1.6763 -0.4374 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1337 -0.1715 0.0347 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1884 1.0622 0.1307 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2731 0.8761 -0.3527 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6084 0.2264 -0.1114 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9781 -1.0786 1.2686 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7266 -0.9852 -1.2119 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9618 -0.2590 0.4289 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0914 2.1598 -0.1526 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4281 -0.5397 0.0782 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6206 1.8687 -0.4783 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1915 1.4435 1.1606 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2897 0.6517 -1.4254 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7662 0.8357 -1.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9381 0.8147 0.7521 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2601 -0.6512 -0.1873 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0356 -1.6112 1.3607 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1227 -0.5017 2.1894 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7512 -1.8577 1.2619 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7637 -1.4902 -1.1699 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7415 -0.3557 -2.1099 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4594 -1.7842 -1.3864 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9235 -0.0496 1.5062 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4792 -1.2187 0.2805 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3329 2.3333 0.9014 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5204 3.0273 -0.5036 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0134 2.1511 -0.7407 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 11 2 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 5 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 14 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 11 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 M CHG 1 1 -1 M END > 6950723 > 0.6 > 1 2 > 4 1 -0.9 11 0.91 2 -0.9 9 -0.11 > 4 > 6 1 1 acceptor 1 10 hydrophobe 1 2 acceptor 3 1 2 11 anion 4 3 4 5 9 hydrophobe 4 3 6 7 8 hydrophobe > 11 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 006A0F4300000001 > 35.9725 > 30.689 > 10857977 72 18202557393240715178 11062470 55 18186239541199323748 12138202 97 18192420879659636253 12897270 3 18335140903543804384 12932764 1 18333166159032657321 14128692 85 18337957899410203125 14252887 29 18269853019730834219 15757776 16 18264197179051405270 15775835 57 18260831479395539099 16945 1 18340198605275883469 20201158 50 18343585126864479735 20645477 70 17763174044806944751 20711985 344 18192725448601501181 23402539 116 18334851736607772814 23552423 10 18187367691838029469 3248919 1 17917707976763633457 3312278 4 18186523219573346315 449060 23 18412270536115014830 8030462 33 17749400208724927842 > 214.64 5.03 1.67 0.95 0.25 0.47 0 -1.01 -0.08 0.76 0.1 -0.47 -0.31 -0.18 > 402.097 > 135.5 > 2 5 10 $$$$