71463569 -OEChem-05112401523D 47 48 0 1 0 0 0 0 0999 V2000 1.6407 -1.0146 1.8305 S 0 0 0 0 0 0 0 0 0 0 0 0 5.2745 -1.9421 -1.1640 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7454 -0.7052 -2.3161 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2245 3.4328 -0.4462 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4543 3.6144 1.4429 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6469 1.0730 1.6335 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1155 0.9821 -2.6535 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3694 2.6900 -1.3568 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9969 0.4481 0.0584 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1750 1.1170 0.1946 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4773 -1.8922 0.4579 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5890 -0.8916 0.0867 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2739 0.6182 1.3221 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1355 1.6102 1.1469 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4397 -2.1367 -0.6470 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0488 -3.2188 0.9581 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1814 -1.1469 -1.2634 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6767 2.9724 0.7446 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1555 0.8862 0.5218 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9771 0.3770 -0.6620 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0807 -0.5466 -0.1724 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5076 1.4903 -1.5498 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8441 -1.9164 -0.0567 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3302 -0.0241 0.1611 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8570 -2.7638 0.3924 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3431 -0.8713 0.6103 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1066 -2.2412 0.7259 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4031 -0.8940 0.8265 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9707 0.9599 2.0966 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7194 1.1609 -0.0342 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6282 1.7699 2.1069 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0458 -1.2118 -1.0769 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8809 -2.7085 -1.4718 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5929 -2.7260 -0.2763 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5641 -3.7514 0.1510 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7737 -3.0724 1.7673 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2592 -3.8819 1.3307 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4792 0.9948 -0.7668 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3013 -0.2066 -1.3040 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6765 -2.1235 -2.0402 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5949 4.3148 -0.6632 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8756 -2.3360 -0.3127 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5357 1.0406 0.0941 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6726 -3.8303 0.4828 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3150 -0.4642 0.8734 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8950 -2.9007 1.0765 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4386 1.6897 -3.2511 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 13 1 0 0 0 0 2 17 1 0 0 0 0 2 40 1 0 0 0 0 3 17 2 0 0 0 0 4 18 1 0 0 0 0 4 41 1 0 0 0 0 5 18 2 0 0 0 0 6 19 2 0 0 0 0 7 22 1 0 0 0 0 7 47 1 0 0 0 0 8 22 2 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 9 30 1 0 0 0 0 10 14 1 0 0 0 0 10 19 1 0 0 0 0 10 38 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 12 28 1 0 0 0 0 13 14 1 0 0 0 0 13 29 1 0 0 0 0 14 18 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 39 1 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 23 25 1 0 0 0 0 23 42 1 0 0 0 0 24 26 2 0 0 0 0 24 43 1 0 0 0 0 25 27 2 0 0 0 0 25 44 1 0 0 0 0 26 27 1 0 0 0 0 26 45 1 0 0 0 0 27 46 1 0 0 0 0 M END > 71463569 > 1 > 1 17 27 64 58 71 36 60 62 42 52 44 39 23 63 35 6 22 45 12 61 16 56 47 24 5 59 54 20 4 34 8 29 68 33 65 67 48 13 69 38 70 2 37 57 49 53 40 66 30 9 26 19 41 46 10 43 51 31 18 11 55 25 32 50 3 21 28 7 15 14 > 35 1 -0.46 10 -0.73 11 0.23 12 0.33 13 0.5 14 0.36 17 0.66 18 0.66 19 0.57 2 -0.65 20 0.27 21 -0.14 22 0.66 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 3 -0.57 30 0.36 38 0.37 4 -0.65 40 0.5 41 0.5 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.5 5 -0.57 6 -0.57 7 -0.65 8 -0.57 9 -0.9 > 9 > 17 1 10 donor 1 2 acceptor 1 20 anion 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 cation 1 9 donor 3 11 15 16 hydrophobe 3 2 3 17 anion 3 4 5 18 anion 3 7 8 22 anion 5 1 9 11 12 13 rings 6 21 23 24 25 26 27 rings > 27 > 3 > 1 > 0 > 0 > 0 > 1 > 2 > 0442729100000001 > 62.5318 > 86.703 > 10366900 7 18040438810589028019 10369192 42 17907009935032788452 12160290 23 17053862183983057848 12166972 35 17967255278669715286 12553582 1 18127408947790118202 12633257 1 18201732734452011539 12707595 3 18342731884556269702 12714826 92 18335135363278748151 12788726 201 17622435048516987032 13402501 40 18412832395015575535 13533116 47 17986950950706666555 14223421 5 18335969974103100793 14251757 5 18121218679845917325 15664445 248 17899425469527546061 17349148 13 11599712974942408795 1813 80 17703242723655355836 20645477 70 18270671095273637537 20693207 138 18334855047790161541 22182313 1 18342160177322729138 22393880 68 18188210893071883878 22907989 373 17749657486309606759 23557571 272 17895180169296348165 23559900 14 18342736343085796577 314173 41 18341898480475510370 46194498 28 18041564744844871276 59755656 215 18197503037484111608 6049 1 18261659433537761805 621550 34 18120079830950137865 6287921 2 18048316935955691597 6669772 16 18055071227991867908 6823239 73 18411415116036930818 7399639 24 18119229904019349505 9709674 26 18264744654691053981 > 508.45 10 3.92 1.78 5.04 1.65 0.68 -6.91 1.6 -1.73 -0.6 -0.67 0.46 2.19 > 1054.506 > 290.5 > 2 5 10 $$$$