70485166 -OEChem-04172422073D 48 49 0 1 0 0 0 0 0999 V2000 -2.0721 -0.7504 0.7995 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2122 -1.0997 -1.0583 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1345 5.1033 0.5605 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5586 5.3989 -0.9270 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1407 -2.1908 0.6369 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3518 0.0568 0.3721 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9813 -2.7971 -0.1292 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0142 -1.6244 -0.3272 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4329 -2.3422 0.0569 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5767 -2.1194 -0.4543 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3721 -3.5388 0.2143 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8192 -3.0960 0.3600 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7941 0.5686 0.5659 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5387 -1.0655 -0.7191 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5765 1.2980 -0.3295 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7284 1.1839 1.2226 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2259 0.1485 -0.7141 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2023 -2.2443 -0.3789 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2933 2.6427 -0.5680 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4452 2.5286 0.9841 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2276 3.2581 0.0889 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5768 0.1835 -0.3687 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5533 -2.2090 -0.0336 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2405 -0.9952 -0.0283 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9333 4.6606 -0.1586 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6486 -0.9583 0.3331 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6829 -3.3655 0.7612 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9159 -3.4765 -0.9877 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3000 -1.1065 -1.2517 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5147 -1.6977 0.9401 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7406 -1.7446 -0.8097 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2083 -2.3778 0.5475 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5359 -3.0026 -1.1023 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0835 -4.1251 1.0944 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2857 -4.1977 -0.6575 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9476 -2.4591 1.2411 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1485 -2.5353 -0.5205 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4726 -3.9669 0.4722 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4227 0.8405 -0.8348 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1158 0.6198 1.9207 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7160 1.0692 -0.9834 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7122 -3.2131 -0.3982 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9175 3.1948 -1.2657 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3942 2.9674 1.5161 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0942 1.1393 -0.3716 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0331 -3.1506 0.2185 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3246 6.0498 0.3864 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0906 -2.1549 0.8794 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 13 1 0 0 0 0 2 10 1 0 0 0 0 2 14 1 0 0 0 0 3 25 1 0 0 0 0 3 47 1 0 0 0 0 4 25 2 0 0 0 0 5 26 1 0 0 0 0 5 48 1 0 0 0 0 6 26 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 10 1 0 0 0 0 8 29 1 0 0 0 0 9 11 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 12 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 15 39 1 0 0 0 0 16 20 2 0 0 0 0 16 40 1 0 0 0 0 17 22 1 0 0 0 0 17 41 1 0 0 0 0 18 23 2 0 0 0 0 18 42 1 0 0 0 0 19 21 2 0 0 0 0 19 43 1 0 0 0 0 20 21 1 0 0 0 0 20 44 1 0 0 0 0 21 25 1 0 0 0 0 22 24 2 0 0 0 0 22 45 1 0 0 0 0 23 24 1 0 0 0 0 23 46 1 0 0 0 0 24 26 1 0 0 0 0 M END > 70485166 > 1 > 1 28 21 30 23 32 36 20 40 22 38 5 25 3 7 31 17 9 33 37 34 2 16 26 12 35 18 14 8 39 6 24 29 15 19 13 11 4 10 27 > 32 1 -0.36 10 0.28 13 0.08 14 0.08 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 0.09 22 -0.15 23 -0.15 24 0.09 25 0.63 26 0.63 3 -0.65 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.5 48 0.5 5 -0.65 6 -0.57 8 0.28 > 10 > 11 1 1 acceptor 1 12 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 3 3 4 25 anion 3 5 6 26 anion 6 13 15 16 19 20 21 rings 6 14 17 18 22 23 24 rings > 26 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 043384AE00000001 > 81.01 > 55.941 > 10411042 1 18410575136556621039 10670039 82 18340784697604872620 10688039 33 18410292544671921314 11045515 52 18336261340505779215 11370993 70 17762898762787686412 12107183 9 17541933192704463698 12166972 35 17967815006559154878 12788726 201 18261385633367234667 13004483 165 18340203093611978231 138480 1 15528273127238136125 14790565 3 16681758299522224861 15042514 8 18411704253414768559 15439362 3 17834111227995034379 16087824 20 18338517423251255813 167882 2 17763185039843522675 17492 89 18339644421747326598 18785283 64 17833267902355295783 20238998 120 18341613750525480201 21049683 271 18046354299252407095 21304303 282 17833242265468425981 2132832 1 18186806906690303966 23366157 5 17762053650689057023 3117164 225 17833257637732099282 3380486 145 18265635229329670451 3886686 26 17616511979368076818 4409770 3 18262794048323242061 469060 322 18341630221102880451 9981440 41 17760369890106634881 > 499.85 11.9 6.71 0.91 4.63 11.54 0.04 -17.54 2.09 -6.3 -0.38 0 0.26 0.4 > 1048.965 > 281.7 > 2 5 10 $$$$