5286961 -OEChem-04252417173D 45 47 0 0 0 0 0 0 0999 V2000 4.1623 -0.2147 2.6652 Br 0 0 0 0 0 0 0 0 0 0 0 0 -5.1711 -1.0334 -0.3121 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.6026 2.1351 1.8800 S 0 0 0 0 0 0 0 0 0 0 0 0 0.9428 2.5511 2.2056 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3416 -1.1521 -0.0521 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4570 3.0383 2.6331 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7268 0.6949 2.0251 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7603 -3.6888 0.3476 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0844 0.2017 -0.4840 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5643 1.5686 -0.8171 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3535 -0.1560 -0.3650 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9981 -0.7617 -0.2787 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8189 2.4902 0.1775 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0254 -0.5926 -1.4874 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5745 -2.1114 0.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7382 1.8654 -2.1550 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9693 -0.0397 0.8637 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3747 -0.9283 -1.3762 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4145 -0.4584 -0.3835 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4634 -3.0951 0.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2666 3.7624 -0.1789 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0212 -0.8198 -0.1450 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3185 -0.3755 0.9749 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1860 3.1376 -2.5112 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3458 -1.4026 -0.1827 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9317 -2.8023 0.1572 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4501 4.0861 -1.5233 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1090 -1.4019 -2.5874 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0640 -4.4970 0.6003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5169 -0.6762 -2.4445 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4735 -2.3737 0.1359 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5368 1.1369 -2.9356 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4548 0.2365 1.7671 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7641 0.5388 -0.6257 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4710 4.5236 0.5686 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3286 3.3897 -3.5580 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7966 5.0771 -1.8012 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9454 -0.7317 -2.8115 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4926 -2.4151 -2.4276 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4642 -1.4303 -3.4723 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4355 -5.1947 -0.1573 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4763 -4.7863 1.5725 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0236 -4.6138 0.6536 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1644 3.5015 2.0645 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6270 -1.0181 0.8683 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 25 1 0 0 0 0 3 4 1 0 0 0 0 3 6 2 0 0 0 0 3 7 2 0 0 0 0 3 13 1 0 0 0 0 4 44 1 0 0 0 0 5 22 1 0 0 0 0 5 45 1 0 0 0 0 8 26 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 2 0 0 0 0 10 13 1 0 0 0 0 10 16 2 0 0 0 0 11 14 1 0 0 0 0 11 17 2 0 0 0 0 12 15 1 0 0 0 0 12 19 1 0 0 0 0 13 21 2 0 0 0 0 14 18 2 0 0 0 0 14 30 1 0 0 0 0 15 20 2 0 0 0 0 15 31 1 0 0 0 0 16 24 1 0 0 0 0 16 32 1 0 0 0 0 17 23 1 0 0 0 0 17 33 1 0 0 0 0 18 22 1 0 0 0 0 18 28 1 0 0 0 0 19 25 2 0 0 0 0 19 34 1 0 0 0 0 20 26 1 0 0 0 0 20 29 1 0 0 0 0 21 27 1 0 0 0 0 21 35 1 0 0 0 0 22 23 2 0 0 0 0 24 27 2 0 0 0 0 24 36 1 0 0 0 0 25 26 1 0 0 0 0 27 37 1 0 0 0 0 28 38 1 0 0 0 0 28 39 1 0 0 0 0 28 40 1 0 0 0 0 29 41 1 0 0 0 0 29 42 1 0 0 0 0 29 43 1 0 0 0 0 M END > 5286961 > 0.8 > 2 4 1 3 > 38 1 -0.11 10 0.03 11 0.03 13 -0.01 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.14 19 -0.15 2 -0.11 20 -0.12 21 -0.15 22 0.08 23 0.11 24 -0.15 25 0.12 26 0.54 27 -0.15 28 0.14 29 0.14 3 1.49 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.68 44 0.5 45 0.45 5 -0.53 6 -0.65 7 -0.65 8 -0.57 9 -0.06 > 3 > 11 1 1 hydrophobe 1 2 hydrophobe 1 4 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 1 8 acceptor 4 3 4 6 7 anion 6 10 13 16 21 24 27 rings 6 11 14 17 18 22 23 rings 6 12 15 19 20 25 26 rings > 29 > 0 > 0 > 1 > 0 > 0 > 1 > 3 > 0050AC3100000002 > 98.7714 > 55.877 > 10165383 225 17548454434385210212 10721379 63 17684388521568806847 10930396 42 17977346673218599754 11421498 54 17676475130209539651 11578080 2 16809784123083883990 11582403 64 16012670877563523485 12160290 23 18341610361126416270 12422481 6 17835491067189918680 12788726 201 17968091997542223458 13004483 165 18114450245236490562 13134695 92 17773600606066320117 13140716 1 18190448544846616570 133893 2 17686918510619472387 13681431 1 17980214297922027974 14022347 108 18334584576245934894 14955137 171 17408540879734127444 15420108 30 17266643410843308960 15664445 248 17974013052700691500 16752209 62 18261107418270318022 1813 80 18264782123585220471 20510252 161 18340483370334628006 20600515 1 18339358690193385043 20642791 239 17680735883474098437 21120745 212 17981083913173188876 21285901 2 18272658926097163791 21330990 113 18337950078776014497 22956985 138 17181920581378814754 23366157 5 17320980171676213767 23419403 2 18058426825156686205 23557571 272 18343863299480630348 23559900 14 18340209704067631558 25222932 49 15526761715330040677 283562 15 18339081475935060407 3027735 51 18265614273736249543 3380486 145 17629736089002707742 3380486 77 18260831513977024743 350125 39 17831585271212141759 35225 105 18120957021942554794 4409770 3 17899382403815966079 469060 322 18261966128615240537 57527585 103 18129656392596922048 57527585 21 17417229001769420640 59755656 520 17768263310026055460 81228 2 18341629087062357766 9981440 41 17540808396271847680 > 583.19 7.41 5.24 2.46 4.78 0.86 0.47 -6.07 -0.29 -5.95 -0.12 2.12 1.91 1.26 > 1241.683 > 332.7 > 2 5 10 $$$$