17756950 -OEChem-04252402583D 65 67 0 0 0 0 0 0 0999 V2000 -3.4820 5.1773 2.1475 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.3067 -2.6751 1.1508 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.2992 -3.1271 -1.9303 O 0 5 0 0 0 0 0 0 0 0 0 0 -4.2209 -2.5204 0.2642 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2368 0.2379 -0.9709 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -0.8983 -0.2168 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6781 -1.5079 0.0602 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1717 -2.5732 -0.9727 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9037 -1.2852 0.1720 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0878 0.5970 -1.0791 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8291 -0.3480 -0.3665 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3409 0.9601 -1.5694 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2308 -0.2124 -0.3161 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2353 -1.9514 2.8108 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8373 0.8610 -0.9785 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7156 -2.2261 -2.3969 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5954 -3.9562 -0.6108 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6804 1.6750 -1.7461 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3217 1.0110 -0.9308 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0721 1.7890 -1.6820 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7155 -2.7583 -0.8716 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8765 2.0144 -0.6387 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2616 -0.8182 2.8969 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5658 -3.0461 3.8293 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1775 -1.4113 3.0506 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8446 1.2282 0.5014 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0535 -0.1779 -1.5805 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9964 2.8477 0.0517 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2533 2.1595 -0.4679 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4929 3.8260 0.9129 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7499 3.1378 0.3934 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8697 3.9710 1.0838 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6877 -1.9778 1.0439 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4323 -0.7179 0.1566 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1397 0.2730 -1.8314 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0034 1.4179 -2.5053 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8278 -0.9415 0.2234 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6456 -2.0237 -2.4888 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2923 -1.4108 -2.8377 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8999 -3.0811 -3.0622 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5186 -4.0048 -0.7963 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7768 -4.2092 0.4401 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0569 -4.7486 -1.2128 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0990 2.4014 -2.3038 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6077 1.9031 -1.5046 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5471 2.6211 -2.1971 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2654 -1.1415 2.5995 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9787 0.0690 2.3236 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3454 -0.4743 3.9362 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5725 -3.4529 3.6766 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8519 -3.8769 3.7801 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5295 -2.6503 4.8512 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4386 -0.5503 2.4313 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9370 -2.1950 2.9666 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2506 -1.0446 4.0836 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6750 0.3525 1.1372 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3480 2.0845 0.9710 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9215 1.4284 0.4905 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8951 -1.1097 -1.0271 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1323 0.0088 -1.6157 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7058 -0.3346 -2.6078 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0780 2.7908 -0.0447 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9509 1.5179 -0.9997 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7960 4.4697 1.4436 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8250 3.2393 0.5170 H 0 0 0 0 0 0 0 0 0 0 0 0 1 32 1 0 0 0 0 2 9 1 0 0 0 0 2 14 1 0 0 0 0 3 21 1 0 0 0 0 4 21 2 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 12 1 0 0 0 0 6 7 1 0 0 0 0 6 9 2 0 0 0 0 7 8 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 8 21 1 0 0 0 0 9 11 1 0 0 0 0 10 11 2 0 0 0 0 10 18 1 0 0 0 0 11 13 1 0 0 0 0 12 22 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 15 2 0 0 0 0 13 37 1 0 0 0 0 14 23 1 0 0 0 0 14 24 1 0 0 0 0 14 25 1 0 0 0 0 15 19 1 0 0 0 0 15 20 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 20 2 0 0 0 0 18 44 1 0 0 0 0 19 26 1 0 0 0 0 19 27 1 0 0 0 0 19 45 1 0 0 0 0 20 46 1 0 0 0 0 22 28 2 0 0 0 0 22 29 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 26 56 1 0 0 0 0 26 57 1 0 0 0 0 26 58 1 0 0 0 0 27 59 1 0 0 0 0 27 60 1 0 0 0 0 27 61 1 0 0 0 0 28 30 1 0 0 0 0 28 62 1 0 0 0 0 29 31 2 0 0 0 0 29 63 1 0 0 0 0 30 32 2 0 0 0 0 30 64 1 0 0 0 0 31 32 1 0 0 0 0 31 65 1 0 0 0 0 M CHG 1 3 -1 M END > 17756950 > 1 > 1 18 7 8 20 9 16 13 12 11 2 17 10 4 15 3 6 5 19 14 > 31 1 -0.18 10 -0.15 12 0.4 13 -0.15 14 0.23 15 -0.14 18 -0.15 19 0.14 2 -0.28 20 -0.15 21 0.91 22 -0.14 28 -0.15 29 -0.15 3 -0.9 30 -0.15 31 -0.15 32 0.18 37 0.15 4 -0.9 44 0.15 46 0.15 5 0.05 6 -0.33 62 0.15 63 0.15 64 0.15 65 0.15 7 0.18 8 -0.11 9 0.05 > 8 > 10 1 3 acceptor 1 4 acceptor 1 5 cation 3 19 26 27 hydrophobe 3 3 4 21 anion 3 8 16 17 hydrophobe 4 14 23 24 25 hydrophobe 5 5 6 9 10 11 rings 6 10 11 13 15 18 20 rings 6 22 28 29 30 31 32 rings > 32 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 010EF31600000001 > 99.0484 > 50.893 > 10816530 23 17909850742640326033 11007060 377 17313382383847641604 11421498 54 18335137643759235411 11578080 2 17203036495361240506 11763715 3 17620985080221433994 12058002 1 17678767689189563214 12156800 1 18270099293097539248 12160290 23 18054194736218304029 12293681 160 18045214105288273198 12655364 131 17532630392198117968 12741549 16 16773242923328533915 12788726 201 18339348743455446119 12977781 61 17487643865305000636 133893 2 16661747905008670890 14028597 1 18114453552250623690 14705955 166 18125419047057471680 14955137 171 17977398453355648423 15297060 5 17988370269672398889 15420108 30 18192149283192232140 15439362 3 17696205711941106836 15629462 23 18263661699677635338 20739085 24 17042600917055795962 21033650 10 18193586504383540628 23559900 14 17551503779930893735 244849 19 17489574668111541338 25222932 49 17028575714816047665 283562 15 18336827606005030974 394222 165 18046075852096284608 50150288 127 18337964415213098129 5171179 24 16463340331670383322 563151 248 18262808337521277642 563151 40 18116738252125855702 56638632 10 16106460834157164161 59755656 520 18266750090796451404 6004065 56 17621872523453994798 6287921 2 17477476509431586529 6376802 137 18048597320290225688 9896288 288 18267322974829490089 > 647.54 8.92 6.06 3 8.42 0.78 3.02 6.53 -1.88 -9.06 1.8 1.01 -2.05 -5.38 > 1354.76 > 373.6 > 2 5 10 $$$$