4080467 -OEChem-10101915533D 95 99 0 1 0 0 0 0 0999 V2000 3.8618 3.6476 -0.9318 F 0 0 0 0 0 0 0 0 0 0 0 0 2.4173 -4.0425 -0.4758 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4209 -2.9951 0.3668 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6646 0.7466 0.2823 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7793 -0.7286 1.8197 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2329 0.1547 -1.4911 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9165 -0.6056 -1.4370 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7703 -0.6022 0.6666 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1141 -2.9230 -1.3063 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3518 -2.0686 -1.5735 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1030 -1.7652 -0.2818 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9226 -2.1260 -0.7866 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2778 -3.8109 0.6459 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2214 -1.3819 -1.9183 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2012 -1.0741 -1.3473 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4105 -1.0365 -0.5635 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8716 0.6961 -1.0106 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5603 -2.4541 -1.7415 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9881 -0.0561 -0.8556 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1468 1.0638 -0.6424 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8465 -5.1931 0.9935 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5103 -3.3039 1.8703 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3588 1.4626 -0.9905 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9527 -0.3537 0.6683 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5584 -2.5070 -2.9211 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1088 -3.2967 -0.5667 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4830 2.3681 -0.1406 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4012 -0.1609 -0.6186 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7336 2.2095 -2.1073 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1673 1.4539 0.1461 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2470 1.5077 1.3454 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4291 2.6236 1.2297 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8631 3.3786 -1.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9169 2.9478 -2.0875 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3505 2.1921 0.1661 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9987 2.6781 0.7150 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2076 0.6060 2.1193 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1260 2.0146 2.2516 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7557 3.8893 1.7166 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1895 4.6443 -0.5369 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7253 2.9391 -0.9507 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0682 -0.7721 1.2104 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1358 4.8996 0.8333 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1920 -0.4860 0.4350 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2220 -1.2259 2.5204 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4694 -0.6535 0.9697 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4995 -1.3934 3.0551 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6231 -1.1072 2.2796 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8127 -3.3682 -2.2629 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0182 -2.6548 -2.2212 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1042 -1.1494 -2.1136 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4868 -1.1500 0.3829 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2130 -2.8100 -0.3038 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2269 -1.4235 -0.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1050 -2.0444 -2.7241 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9093 -0.6829 -2.4044 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1829 -1.7218 -0.9300 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2331 -0.2633 -1.3211 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6855 -3.0133 -2.0804 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0500 -5.9085 1.2259 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5418 -5.1415 1.8385 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4059 -5.5992 0.1420 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1565 -3.2789 2.7548 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6392 -3.9341 2.0790 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1426 -2.2846 1.7395 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5450 -2.1258 -2.6427 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6894 -3.5397 -3.2626 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1912 -1.9158 -3.7671 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1193 -2.9953 -0.2802 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4608 -3.2153 0.3127 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1580 -4.3537 -0.8518 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1143 2.2265 -3.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8880 0.8801 1.0265 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1355 1.8468 1.9319 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9105 3.1961 -2.0950 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0098 -0.8281 1.3051 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2093 3.5293 -2.9569 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9773 2.1851 1.0521 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7737 2.3175 0.0289 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3206 3.2982 0.1175 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4729 3.3128 1.4707 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8734 1.2080 2.7492 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8325 0.0193 1.4359 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7205 -0.0992 2.7973 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5065 2.7832 2.9349 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3224 2.4647 1.6588 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6687 1.2529 2.8871 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7141 4.0881 2.7835 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4854 5.4311 -1.2246 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3899 5.8851 1.2124 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1590 -0.1318 -0.5849 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3547 -1.4527 3.1352 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3454 -0.4311 0.3671 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6194 -1.7468 4.0751 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6177 -1.2377 2.6960 H 0 0 0 0 0 0 0 0 0 0 0 0 1 41 1 0 0 0 0 2 9 1 0 0 0 0 2 13 1 0 0 0 0 3 11 1 0 0 0 0 3 13 1 0 0 0 0 4 24 1 0 0 0 0 4 31 1 0 0 0 0 5 24 2 0 0 0 0 6 28 2 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 7 17 1 0 0 0 0 8 28 1 0 0 0 0 8 42 1 0 0 0 0 8 76 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 9 49 1 0 0 0 0 10 11 1 0 0 0 0 10 50 1 0 0 0 0 10 51 1 0 0 0 0 11 16 1 0 0 0 0 11 52 1 0 0 0 0 12 14 1 0 0 0 0 12 53 1 0 0 0 0 12 54 1 0 0 0 0 13 21 1 0 0 0 0 13 22 1 0 0 0 0 14 55 1 0 0 0 0 14 56 1 0 0 0 0 15 18 1 0 0 0 0 15 19 2 0 0 0 0 16 24 1 0 0 0 0 16 57 1 0 0 0 0 16 58 1 0 0 0 0 17 20 2 0 0 0 0 17 23 1 0 0 0 0 18 25 1 0 0 0 0 18 26 1 0 0 0 0 18 59 1 0 0 0 0 19 20 1 0 0 0 0 19 28 1 0 0 0 0 20 27 1 0 0 0 0 21 60 1 0 0 0 0 21 61 1 0 0 0 0 21 62 1 0 0 0 0 22 63 1 0 0 0 0 22 64 1 0 0 0 0 22 65 1 0 0 0 0 23 29 2 0 0 0 0 23 30 1 0 0 0 0 25 66 1 0 0 0 0 25 67 1 0 0 0 0 25 68 1 0 0 0 0 26 69 1 0 0 0 0 26 70 1 0 0 0 0 26 71 1 0 0 0 0 27 32 2 0 0 0 0 27 33 1 0 0 0 0 29 34 1 0 0 0 0 29 72 1 0 0 0 0 30 35 2 0 0 0 0 30 73 1 0 0 0 0 31 36 1 0 0 0 0 31 37 1 0 0 0 0 31 38 1 0 0 0 0 32 39 1 0 0 0 0 32 74 1 0 0 0 0 33 40 2 0 0 0 0 33 75 1 0 0 0 0 34 41 2 0 0 0 0 34 77 1 0 0 0 0 35 41 1 0 0 0 0 35 78 1 0 0 0 0 36 79 1 0 0 0 0 36 80 1 0 0 0 0 36 81 1 0 0 0 0 37 82 1 0 0 0 0 37 83 1 0 0 0 0 37 84 1 0 0 0 0 38 85 1 0 0 0 0 38 86 1 0 0 0 0 38 87 1 0 0 0 0 39 43 2 0 0 0 0 39 88 1 0 0 0 0 40 43 1 0 0 0 0 40 89 1 0 0 0 0 42 44 2 0 0 0 0 42 45 1 0 0 0 0 43 90 1 0 0 0 0 44 46 1 0 0 0 0 44 91 1 0 0 0 0 45 47 2 0 0 0 0 45 92 1 0 0 0 0 46 48 2 0 0 0 0 46 93 1 0 0 0 0 47 48 1 0 0 0 0 47 94 1 0 0 0 0 48 95 1 0 0 0 0 M END > 4080467 > 1.4 > 1 41 22 44 16 42 17 23 15 38 2 48 32 27 8 28 11 37 35 6 12 3 24 10 46 47 45 33 49 19 4 40 43 18 31 13 36 14 20 7 25 34 5 9 39 21 26 29 30 > 54 1 -0.19 11 0.28 13 0.56 14 0.26 15 -0.33 16 0.06 17 -0.2 18 0.18 19 -0.09 2 -0.56 20 -0.05 23 0.05 24 0.66 27 0.05 28 0.72 29 -0.15 3 -0.56 30 -0.15 31 0.28 32 -0.15 33 -0.15 34 -0.15 35 -0.15 39 -0.15 4 -0.43 40 -0.15 41 0.19 42 0.12 43 -0.15 44 -0.15 45 -0.15 46 -0.15 47 -0.15 48 -0.15 5 -0.57 6 -0.57 7 0.05 72 0.15 73 0.15 74 0.15 75 0.15 76 0.37 77 0.15 78 0.15 8 -0.55 88 0.15 89 0.15 9 0.28 90 0.15 91 0.15 92 0.15 93 0.15 94 0.15 95 0.15 > 14.2 > 14 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 1 8 donor 3 13 21 22 hydrophobe 3 18 25 26 hydrophobe 4 31 36 37 38 hydrophobe 5 7 15 17 19 20 rings 6 2 3 9 10 11 13 rings 6 23 29 30 34 35 41 rings 6 27 32 33 39 40 43 rings 6 42 44 45 46 47 48 rings > 48 > 0 > 2 > 0 > 0 > 0 > 1 > 2 > 003E435300000001 > 139.5442 > 71.078 > 10006869 2 18271261469189460101 11399510 152 18264769861348453251 11621639 179 12031249251357075531 14028597 1 17775013391965290096 15131766 46 13758067524323938008 15324884 4 17124529995803350175 15347590 135 18410856568377457066 15406563 190 18336818706801463688 15968369 153 18341904025104229182 18393751 57 18411695508988636566 19301679 30 18334868220861553601 19319366 153 18120674667120241997 2747138 104 18337402581729938707 3178227 256 18334859463248734944 3886686 26 17904488402692762721 394071 54 18273217486557175838 4461854 278 18411420656999124562 5104073 3 18121779430939372858 > 941.24 21.05 6.41 2.56 1.22 1.04 -0.54 -1.78 -18.96 -3.09 -0.09 1.91 -0.64 0.74 > 2019.972 > 524.1 > 2 5 10 $$$$