70035105 -OEChem-04252404133D 71 73 0 1 0 0 0 0 0999 V2000 1.8606 -3.1815 -3.9183 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.4429 0.9889 0.3131 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7513 0.9655 1.2289 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8742 -2.8811 3.4833 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4590 2.3779 2.5026 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8382 1.2725 -0.4522 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4397 2.5505 -2.3879 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4701 3.5914 -2.8147 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4572 0.8419 0.3282 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1485 -0.7508 -0.2234 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1453 3.5825 -0.3249 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8317 1.3637 -0.1735 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3212 -2.5483 1.1001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0195 2.8365 0.1812 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4029 -1.4694 -0.0043 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9880 0.5127 0.3723 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6887 -0.4160 0.3988 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1603 -1.3653 -1.0683 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2261 -1.1666 -0.8461 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2715 3.4267 -0.5114 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9293 -1.9053 2.4493 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7077 -3.2119 1.2259 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3006 -3.6369 0.7159 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0453 3.1091 1.7003 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1374 -0.6320 0.8131 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5708 -2.1887 -2.1334 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1432 -1.7224 -1.7577 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8619 4.2735 2.2076 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3212 3.2282 -2.0155 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6414 -2.7501 -3.0075 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1431 0.2250 0.3663 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7127 -2.5051 -2.8285 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4539 -1.7021 1.6502 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4652 0.0121 0.7564 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7760 -1.9150 2.0403 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7817 -1.0579 1.5933 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4626 1.2945 -1.7337 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7809 0.5529 0.7739 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8115 1.2621 -1.2660 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8105 -1.8773 -0.9315 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1598 -0.7326 0.2996 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0977 -0.7829 1.2494 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1907 3.0181 -0.0755 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3460 4.5121 -0.3626 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9409 -1.4401 2.3987 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6595 -1.1440 2.7445 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4699 -2.4801 1.5162 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7088 -4.0090 1.9775 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0191 -3.6580 0.2744 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2686 -3.2795 0.7642 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3592 -4.4823 1.4126 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5004 -4.0446 -0.2799 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9973 3.2439 0.1205 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0627 4.5714 -0.0929 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6126 -2.3748 -2.3682 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2113 -1.5750 -1.6288 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5650 5.1942 1.7000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6694 4.4070 3.2768 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9279 4.0784 2.0738 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9931 -3.3613 -3.8347 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6813 -2.3798 2.0038 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6283 -2.4167 4.3015 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0214 -2.7490 2.6915 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7850 -1.2849 1.9368 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4715 2.4035 -3.3573 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7324 1.6680 -2.4575 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7912 0.3018 -2.0602 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3105 1.9851 -1.7184 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8693 0.6429 1.8620 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1278 -0.4186 0.4057 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4399 1.3112 0.3381 H 0 0 0 0 0 0 0 0 0 0 0 0 1 32 1 0 0 0 0 2 12 1 0 0 0 0 2 17 1 0 0 0 0 3 16 2 0 0 0 0 4 21 1 0 0 0 0 4 62 1 0 0 0 0 5 24 2 0 0 0 0 6 31 1 0 0 0 0 6 37 1 0 0 0 0 7 29 1 0 0 0 0 7 65 1 0 0 0 0 8 29 2 0 0 0 0 9 34 1 0 0 0 0 9 38 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 10 18 1 0 0 0 0 11 14 1 0 0 0 0 11 53 1 0 0 0 0 11 54 1 0 0 0 0 12 14 1 0 0 0 0 12 16 1 0 0 0 0 12 39 1 0 0 0 0 13 15 1 0 0 0 0 13 21 1 0 0 0 0 13 22 1 0 0 0 0 13 23 1 0 0 0 0 14 20 1 0 0 0 0 14 24 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 17 19 1 0 0 0 0 17 25 1 0 0 0 0 17 42 1 0 0 0 0 18 19 2 0 0 0 0 18 26 1 0 0 0 0 19 27 1 0 0 0 0 20 29 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 24 28 1 0 0 0 0 25 31 2 0 0 0 0 25 33 1 0 0 0 0 26 30 2 0 0 0 0 26 55 1 0 0 0 0 27 32 2 0 0 0 0 27 56 1 0 0 0 0 28 57 1 0 0 0 0 28 58 1 0 0 0 0 28 59 1 0 0 0 0 30 32 1 0 0 0 0 30 60 1 0 0 0 0 31 34 1 0 0 0 0 33 35 2 0 0 0 0 33 61 1 0 0 0 0 34 36 2 0 0 0 0 35 36 1 0 0 0 0 35 63 1 0 0 0 0 36 64 1 0 0 0 0 37 66 1 0 0 0 0 37 67 1 0 0 0 0 37 68 1 0 0 0 0 38 69 1 0 0 0 0 38 70 1 0 0 0 0 38 71 1 0 0 0 0 M END > 70035105 > 1.2 > 3 14 18 12 8 16 23 19 25 20 13 9 22 5 15 17 7 4 10 24 11 21 6 1 2 > 45 1 -0.18 10 -0.48 11 -0.99 12 0.34 14 0.33 15 0.3 16 0.57 17 0.57 18 0.12 19 -0.14 2 -0.56 20 0.06 21 0.28 24 0.45 25 -0.14 26 -0.15 27 -0.15 28 0.06 29 0.66 3 -0.57 30 -0.15 31 0.08 32 0.18 33 -0.15 34 0.08 35 -0.15 36 -0.15 37 0.28 38 0.28 4 -0.68 5 -0.57 53 0.36 54 0.36 55 0.15 56 0.15 6 -0.36 60 0.15 61 0.15 62 0.4 63 0.15 64 0.15 65 0.5 7 -0.65 8 -0.57 9 -0.36 > 10.8 > 16 1 11 cation 1 11 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 13 22 23 hydrophobe 3 7 8 29 anion 6 18 19 26 27 30 32 rings 6 25 31 33 34 35 36 rings 7 2 10 12 16 17 18 19 rings > 38 > 2 > 1 > 0 > 0 > 0 > 1 > 4 > 042CA6A100000003 > 150.4586 > 81.3 > 10032420 55 17831253360861671269 10165383 225 16988295269140414194 10305334 12 17687444794448612058 10369192 42 15045787157910720664 10906281 52 18342460288384485753 11578080 2 17273441390415999595 11763715 3 17386873714196704142 12160290 23 18341609270099124085 12422481 6 18058190395875993570 12788726 201 18268408218417861170 133893 2 17333349698857853311 13911987 19 17986931016972655508 14400156 147 16233972182048309354 14856354 85 18263085582177507890 14955137 171 17697062561742256999 15775530 1 17914346675244637934 19315092 285 17024029457283231930 19319366 153 17254573006300368380 20600515 1 18190764066493280371 21033648 29 16772975699365008907 22121540 332 16986342407692914049 22907989 373 18058142008795308564 23419403 2 14684899832965747399 23558518 356 17768246813088196713 23598288 3 18337654348607682514 244849 19 12458845101431082711 3380486 145 18059852896217171055 3493558 16 17313377976292843983 35225 105 17755328702634565539 352729 6 18200300014449486100 376196 1 17551199919119899128 4409770 3 18200294581231233604 469060 322 17702930539725815015 497634 4 17530955874712850014 57527306 92 17833296450696925636 9981440 41 17557681595989397842 > 726.98 8.45 5.67 3.51 12.42 3.14 -1.41 -1.45 4.71 -6 -1.36 -1.13 -2.13 2.44 > 1538.3 > 406.9 > 2 5 10 $$$$