70612499 -OEChem-04162415033D 43 44 0 0 0 0 0 0 0999 V2000 0.7541 0.9063 -2.4350 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0176 2.6813 1.2813 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6196 -0.7484 -1.8035 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6288 2.5918 -0.8739 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4768 1.2546 0.2983 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0603 0.8615 -0.0627 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6541 -0.2620 0.8781 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4095 0.0077 0.2744 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6375 1.9377 1.6907 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9932 2.3459 -0.6928 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0378 0.2425 -1.4970 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9783 2.1153 0.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0575 -0.7578 0.5631 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0975 -0.3267 -0.8920 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5570 -0.7745 1.4197 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2387 -1.8350 -0.3043 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1631 -0.1348 1.1421 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9331 -1.4434 -0.9132 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3924 -1.8913 1.3987 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0805 -2.2258 0.2322 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5256 -2.2893 -0.5928 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4500 -0.5891 0.8536 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6312 -1.6664 -0.0139 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6460 0.0824 1.9199 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0095 -1.1481 0.8613 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6932 1.9901 1.9881 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0981 1.4121 2.4841 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2847 2.9743 1.6907 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0528 2.5720 -0.5209 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8815 2.0570 -1.7423 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4388 3.2845 -0.5755 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0221 0.2528 -1.8056 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0268 -0.5596 2.3416 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3885 -2.3382 -0.7559 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0377 0.7014 1.8241 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4699 -1.7037 -1.8207 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5042 -2.5033 2.2890 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2434 1.7127 -2.1929 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6054 3.4662 1.3050 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7304 -3.0958 0.2157 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6667 -3.1295 -1.2664 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3109 -0.1050 1.3053 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6332 -2.0206 -0.2378 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 38 1 0 0 0 0 2 12 1 0 0 0 0 2 39 1 0 0 0 0 3 11 2 0 0 0 0 4 12 2 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 14 2 0 0 0 0 8 15 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 14 32 1 0 0 0 0 15 19 2 0 0 0 0 15 33 1 0 0 0 0 16 21 1 0 0 0 0 16 34 1 0 0 0 0 17 22 2 0 0 0 0 17 35 1 0 0 0 0 18 20 2 0 0 0 0 18 36 1 0 0 0 0 19 20 1 0 0 0 0 19 37 1 0 0 0 0 20 40 1 0 0 0 0 21 23 2 0 0 0 0 21 41 1 0 0 0 0 22 23 1 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 M END > 70612499 > 0.8 > 2 6 16 17 10 5 7 13 18 14 9 19 8 11 4 1 12 3 15 > 33 1 -0.65 11 0.66 12 0.66 13 -0.14 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.65 20 -0.15 21 -0.15 22 -0.15 23 -0.15 3 -0.57 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.5 39 0.5 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 5 0.14 6 0.12 7 0.14 8 -0.14 > 6 > 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 3 1 3 11 anion 3 2 4 12 anion 3 5 9 10 hydrophobe 6 13 16 17 21 22 23 rings 6 8 14 15 18 19 20 rings > 23 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0435761300000002 > 90.4118 > 45.828 > 10906281 52 17844820174454568521 11135609 12 17170409669334613579 11552529 35 17917427571107659939 11578080 2 17967525783371960068 12363563 72 18335425672613192979 12553582 1 18339099149678172995 12596599 1 18263650571785934682 12892183 10 17346875637615896778 12969540 37 18115868684109396642 13083527 12 18201152264841316133 133893 2 17314820539954612476 13544653 18 18413387639749733978 13583140 156 17631718396935601256 14181834 199 17895765113682009100 14223421 5 18412257354733932224 14787075 74 18337393841908932234 14863182 85 17611197335016050195 15309172 13 15338824331814627206 15534591 1 9799401218196817825 16945 1 18200031879430089761 17357779 13 18335409179980909199 1813 80 18186807963030991574 19784866 34 10809341135289714070 19862831 5 12901543524999683666 20645477 70 18191013702761341947 20671657 53 17821723957501719683 21421861 104 18125753242324431041 21452121 199 17968946421224701213 21452121 71 18261399956961229713 23402539 116 17968942960182947042 23419403 2 17897982832787840828 23557571 272 18268993073131532422 23559900 14 18260818349870523097 25222932 49 17406562875744463751 5104073 3 18057876958148299234 6669772 16 17764323030110236588 9862522 239 11239718509331917978 > 449.85 7.56 2.91 1.66 3.21 1.05 -0.36 -6.44 1.03 -0.38 0.14 -0.43 0.28 0.3 > 958.69 > 245.6 > 2 5 10 $$$$