440855 -OEChem-10181910243D 54 53 0 1 0 0 0 0 0999 V2000 5.8517 -1.5459 1.7713 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8606 0.1814 -2.0926 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5124 0.4599 0.1414 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5014 -0.4539 -0.2646 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.8771 -0.3840 -0.7939 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4916 0.0013 -0.2592 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2809 -0.4219 -0.3374 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7594 -0.1052 -0.0677 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3868 -1.7241 -0.2620 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8974 1.2975 -0.8266 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3965 -0.5026 0.9141 C 0 0 1 0 0 0 0 0 0 0 0 0 8.6447 -0.0538 -1.3093 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7152 -2.1037 -0.8988 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5256 1.7162 -0.3721 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9747 -0.8160 0.5369 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6958 1.0395 0.4360 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0868 0.2253 -0.9806 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3389 1.5346 0.8343 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9327 -0.0357 0.8622 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2619 0.5545 0.3953 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5683 -0.3453 0.4971 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8689 0.9161 0.7914 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5290 0.4376 0.8243 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8370 0.1284 0.4604 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8302 -0.4259 -1.8893 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5926 0.4072 -0.5387 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5505 0.0815 0.8339 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8027 -0.8256 -0.4757 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2410 -1.3801 -0.8730 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8793 0.3392 -1.0189 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8215 0.8559 0.4591 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1636 -0.8557 0.6236 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5049 -1.6699 0.8262 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6523 -2.5106 -0.4707 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8720 1.2191 -1.9208 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5865 2.1189 -0.5929 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4616 0.4360 1.4753 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2887 0.7329 -1.9833 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5942 -1.0161 -1.8308 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4804 -1.3497 -0.6883 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0646 -3.0623 -0.5027 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6169 -2.2006 -1.9848 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1893 2.6721 -0.7701 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8061 -1.7347 -0.0219 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0053 0.0862 0.8555 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8915 -2.3689 1.2545 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3033 1.6293 1.9252 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1219 2.5114 0.3880 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1037 0.8785 1.4250 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4029 -1.2601 -0.0677 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7344 1.8338 1.3547 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6948 1.3523 1.3892 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8035 0.3609 -1.8902 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9989 -0.7868 -0.1033 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 46 1 0 0 0 0 2 17 1 0 0 0 0 2 53 1 0 0 0 0 3 17 2 0 0 0 0 4 20 2 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 10 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 12 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 13 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 14 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 15 1 0 0 0 0 11 37 1 0 0 0 0 12 17 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 16 2 3 0 0 0 14 43 1 0 0 0 0 15 19 2 3 0 0 0 15 44 1 0 0 0 0 16 18 1 0 0 0 0 16 45 1 0 0 0 0 18 20 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 21 1 0 0 0 0 19 49 1 0 0 0 0 20 22 1 0 0 0 0 21 23 2 3 0 0 0 21 50 1 0 0 0 0 22 24 2 3 0 0 0 22 51 1 0 0 0 0 23 24 1 0 0 0 0 23 52 1 0 0 0 0 24 54 1 0 0 0 0 M END > 440855 > 1.2 > 1 25 17 28 37 30 45 40 57 7 51 24 16 39 53 31 43 23 8 11 35 22 48 27 29 3 55 49 42 18 36 13 54 20 10 52 46 56 4 12 6 26 41 47 15 38 32 9 21 33 34 2 44 50 14 59 5 58 19 > 28 1 -0.68 10 0.14 11 0.42 12 0.06 14 -0.29 15 -0.29 16 -0.29 17 0.66 18 0.2 19 -0.15 2 -0.65 20 0.49 21 -0.15 22 -0.14 23 -0.15 24 -0.15 3 -0.57 4 -0.57 43 0.15 44 0.15 45 0.15 46 0.4 49 0.15 50 0.15 51 0.15 52 0.15 53 0.5 54 0.15 > 14 > 8 1 1 acceptor 1 1 donor 1 13 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 3 2 3 17 anion 5 5 6 9 10 14 hydrophobe > 24 > 1 > 0 > 0 > 4 > 0 > 1 > 3 > 0006BA1700000001 > 17.1294 > 40.653 > 10162869 55 17822010921298818244 11315181 36 17895199874954585761 11638347 137 13973961000498136024 12089408 11 18261391100754542104 12559415 141 16271935925603808606 12559415 90 15719384027855450916 12664476 115 15791729715594080012 12838862 33 14201115713155445649 13553643 46 13334740115738760087 14251764 46 18410856559645070824 14344974 52 18413106191233865056 15061470 23 12179848312417851030 15219723 13 14045748114971180741 15461852 350 18410573973147699205 15510794 2 15985097523184201374 155225 1 16805606949313296364 16120349 18 17458347446760777172 1818759 1 16487254361354833645 20105231 36 16558747927972222575 20812841 46 14707206609966207568 21095123 145 18342739616320315905 21267235 1 16559028277092833113 21792934 111 12685094791896768646 232437 2 15267342916319128004 246663 6 14476960074020283856 306946 40 14273452595994794431 335352 9 18186239537031080537 395649 100 17167866392246192187 54039377 194 18131347532407860605 636775 8 18272932744180653079 67123 10 18113899351309010297 9995097 26 17703790318720729845 > 470.43 49.28 1.49 1.26 3.9 0.24 0.15 18.23 22.63 -5.44 0.01 2.93 0.12 -0.7 > 897.611 > 285.8 > 2 5 10 $$$$