66525574 -OEChem-04162404093D 69 72 0 0 0 0 0 0 0999 V2000 -6.6422 -1.7943 0.0613 S 0 0 0 0 0 0 0 0 0 0 0 0 5.8210 1.1888 -0.6066 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1506 0.4049 0.4915 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4049 1.6620 1.7456 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2210 -1.5198 -0.8103 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4506 0.4994 -0.2203 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.8999 0.7689 -0.0665 N 0 0 0 0 0 0 0 0 0 0 0 0 9.4758 -2.0415 -0.2996 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7981 -3.3648 -1.0032 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5890 -1.0245 -0.5722 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3488 -2.2799 1.2094 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6693 -0.3338 -0.3634 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3628 -0.0314 -1.0657 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6741 1.5645 -0.6825 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1893 1.6997 -0.7139 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4518 1.3130 -0.6228 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7476 1.5507 0.5575 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3588 1.6765 0.5277 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8230 0.3259 -0.1762 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3784 1.3270 -1.8628 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7672 1.2011 -1.8331 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5892 -0.0235 -0.0847 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0195 -0.2042 -0.0378 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2439 -1.1559 0.0683 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3598 -0.8641 0.3153 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6692 1.3412 -0.6219 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1806 0.2388 -0.0065 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7429 -1.0388 0.3610 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0523 1.1663 -0.5763 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4684 -1.8402 0.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6472 -1.0905 0.1252 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3869 0.9722 -0.0149 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6093 0.2976 0.0512 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0623 0.7258 2.7657 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9636 -1.7911 0.1948 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2778 0.4737 3.6321 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7416 -3.7901 -0.6436 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8839 -3.2250 -2.0872 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0083 -4.1057 -0.8328 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5666 -1.4363 -0.2950 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6312 -0.7614 -1.6358 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4697 -0.0939 -0.0095 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2477 -2.7697 1.6021 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4935 -2.9276 1.4354 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2189 -1.3561 1.7811 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7319 -2.0510 -1.5256 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5539 0.0416 -2.1424 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6769 -0.8675 -0.8758 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0982 2.5675 -0.1061 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1341 1.9085 -1.7417 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8080 1.8701 1.4450 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1291 -0.2638 0.1125 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8588 1.2370 -2.8131 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3035 1.0236 -2.7613 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7111 -1.6607 0.6713 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2956 2.2839 -1.0101 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0949 -1.9768 0.7793 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6917 1.9708 -0.9319 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4938 -2.9247 0.1907 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3688 2.0569 -0.0728 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5300 0.8760 0.0418 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2518 1.1432 3.3729 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7262 -0.2244 2.3320 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7109 -1.1781 0.7102 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8828 -2.7311 0.7514 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3254 -2.0113 -0.8144 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1007 0.0704 3.0324 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6361 1.4085 4.0758 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0468 -0.2323 4.4346 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 2 13 1 0 0 0 0 2 16 1 0 0 0 0 3 12 2 0 0 0 0 4 17 1 0 0 0 0 4 34 1 0 0 0 0 5 8 1 0 0 0 0 5 12 1 0 0 0 0 5 46 1 0 0 0 0 6 15 1 0 0 0 0 6 19 1 0 0 0 0 6 52 1 0 0 0 0 7 23 2 0 0 0 0 7 27 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 9 39 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 10 42 1 0 0 0 0 11 43 1 0 0 0 0 11 44 1 0 0 0 0 11 45 1 0 0 0 0 12 13 1 0 0 0 0 13 47 1 0 0 0 0 13 48 1 0 0 0 0 14 15 1 0 0 0 0 14 18 2 0 0 0 0 14 20 1 0 0 0 0 15 49 1 0 0 0 0 15 50 1 0 0 0 0 16 17 2 0 0 0 0 16 21 1 0 0 0 0 17 18 1 0 0 0 0 18 51 1 0 0 0 0 19 25 2 0 0 0 0 19 26 1 0 0 0 0 20 21 2 0 0 0 0 20 53 1 0 0 0 0 21 54 1 0 0 0 0 22 23 1 0 0 0 0 22 28 2 0 0 0 0 22 29 1 0 0 0 0 24 27 2 0 0 0 0 24 30 1 0 0 0 0 25 28 1 0 0 0 0 25 55 1 0 0 0 0 26 29 2 0 0 0 0 26 56 1 0 0 0 0 27 32 1 0 0 0 0 28 57 1 0 0 0 0 29 58 1 0 0 0 0 30 31 2 0 0 0 0 30 59 1 0 0 0 0 31 33 1 0 0 0 0 31 35 1 0 0 0 0 32 33 2 0 0 0 0 32 60 1 0 0 0 0 33 61 1 0 0 0 0 34 36 1 0 0 0 0 34 62 1 0 0 0 0 34 63 1 0 0 0 0 35 64 1 0 0 0 0 35 65 1 0 0 0 0 35 66 1 0 0 0 0 36 67 1 0 0 0 0 36 68 1 0 0 0 0 36 69 1 0 0 0 0 M END > 66525574 > 1.2 > 1 30 28 22 8 47 42 15 50 9 23 54 4 14 49 2 51 40 7 27 10 25 3 11 55 35 46 33 52 31 16 20 5 18 26 19 37 36 17 39 32 53 6 41 48 43 44 29 13 21 45 12 24 34 38 > 44 1 -0.08 12 0.57 13 0.34 14 -0.14 15 0.51 16 0.08 17 0.08 18 -0.15 19 0.1 2 -0.36 20 -0.15 21 -0.15 22 0.05 23 0.33 24 0.04 25 -0.15 26 -0.15 27 0.23 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.14 32 -0.15 33 -0.15 34 0.28 35 0.14 4 -0.36 46 0.37 5 -0.73 51 0.15 52 0.4 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.87 60 0.15 61 0.15 7 -0.57 8 0.3 > 11 > 12 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 cation 1 6 donor 1 7 acceptor 4 8 9 10 11 hydrophobe 5 1 7 23 24 27 rings 6 14 16 17 18 20 21 rings 6 19 22 25 26 28 29 rings 6 24 27 30 31 32 33 rings > 36 > 0 > 0 > 0 > 0 > 0 > 1 > 6 > 03F7198600000001 > 117.1042 > 60.979 > 10162869 55 14476957896155685013 10533779 47 17632576042012830346 11408170 108 18271812280969801862 11456790 92 16630808811285199314 11534866 41 18131635556878012462 11607047 74 18116160055561631300 12013929 2 18186236230908621445 12089408 11 18334862744809880573 12539745 222 18201160949123738464 12741549 16 17346599668529427521 14040221 304 15140970535435379378 14118638 360 15068611669887520588 14202775 3 18261681458647475275 14344974 52 8574706901632745293 15065858 18 18411414029758760581 15247644 1 18410577292672902207 15289351 153 17988923341401772737 15343295 29 18410856527174382405 15510794 2 18411420626369318413 155225 1 9799690394377093934 15840311 113 17677054650157871300 17686467 74 12175620686030291647 20105231 36 18040714761968419515 2026 5 18336827477779121574 20812841 46 16630522956307055464 21057603 199 18113618976578197258 21102433 48 18272651268951560535 21792934 111 16271926017183042017 21792961 116 18411136936466142061 21895431 317 18115021910286061850 232437 2 18407762534214653327 23378982 100 17417817188581142704 23569917 315 18042414698421780195 3178227 256 16917065560751488164 353859 58 17755295679376339258 439807 62 18334298656900738902 44389302 135 17917714586687537831 5028188 123 11169916105055228977 6081469 158 18202284705709635201 6201320 215 17702952423128254665 9937071 3 18411703188331684930 > 712.16 46.86 2.42 1.7 31.58 1.31 1.77 35.59 -1.04 -4.05 -0.41 -5.31 -0.51 1.52 > 1514.553 > 399.3 > 2 5 10 $$$$