52921972 -OEChem-03282410593D 51 51 0 1 0 0 0 0 0999 V2000 -5.5014 1.3190 -0.0700 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2092 -1.2996 0.0899 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9054 -2.2832 -1.4944 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4643 0.0301 0.2453 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5461 0.9325 -0.5642 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3465 -1.4363 -0.0787 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9134 0.2486 -0.1336 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2240 3.1348 0.1448 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0835 2.1248 0.2857 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5676 2.4308 -0.0543 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4103 2.2851 0.0697 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6187 -1.9234 -0.5509 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5646 -0.9865 -0.5984 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2387 2.8167 0.4487 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7124 3.4378 -0.1623 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2465 -2.1860 0.0505 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9852 -1.6687 0.5267 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0537 2.7410 -0.3268 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4316 -1.8957 1.1519 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5667 -2.0520 0.1317 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1161 -2.4237 0.6550 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9323 -1.5647 0.6213 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0333 -1.7815 -0.3876 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3664 0.1759 1.3287 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9893 1.1048 -1.5563 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5899 0.4681 -0.7893 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2718 3.7681 1.0399 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0305 3.7984 -0.7077 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1101 1.4815 -0.5975 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2663 1.5041 1.1702 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5325 1.8129 -0.9598 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7528 1.7564 0.7904 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3142 2.8665 0.2299 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7824 -2.9528 -0.8379 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5890 -1.0815 -0.9115 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2491 3.7931 0.9267 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5437 4.1025 -1.0175 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7429 4.0656 0.7359 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2799 -3.2400 -0.2167 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9304 -0.6428 0.8690 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2675 2.0941 0.5301 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0677 2.1260 -1.2324 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8578 3.4792 -0.4045 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3469 -0.8390 1.4330 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6932 -2.4418 2.0665 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6484 -3.1088 -0.1558 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3029 -1.5095 -0.7861 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0910 -3.4735 0.3710 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2030 -2.1023 1.5369 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8777 -0.4937 0.8438 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9395 -1.4119 -0.5554 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 2 0 0 0 0 2 23 1 0 0 0 0 2 51 1 0 0 0 0 3 23 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 24 1 0 0 0 0 5 11 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 12 1 0 0 0 0 6 16 2 0 0 0 0 7 13 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 14 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 15 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 14 2 0 0 0 0 11 33 1 0 0 0 0 12 13 2 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 15 18 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 17 1 0 0 0 0 16 39 1 0 0 0 0 17 21 2 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 22 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 48 1 0 0 0 0 22 23 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 M END > 52921972 > 1.2 > 2 52 45 54 44 3 6 53 33 40 56 51 14 34 50 46 12 36 25 59 27 39 32 64 28 65 17 58 7 35 29 30 38 41 23 11 26 37 31 16 63 24 20 8 21 13 47 1 9 18 57 60 49 42 62 55 48 5 15 10 43 22 4 19 61 > 26 1 -0.57 11 -0.29 12 -0.15 13 -0.14 14 -0.29 16 -0.15 17 -0.15 19 0.14 2 -0.65 21 -0.29 22 0.06 23 0.66 3 -0.57 33 0.15 34 0.15 35 0.15 36 0.15 39 0.15 4 0.2 40 0.15 48 0.15 5 0.14 51 0.5 6 -0.14 7 0.49 9 0.14 > 11.2 > 8 1 1 acceptor 1 18 hydrophobe 1 2 acceptor 1 3 acceptor 3 2 3 23 anion 4 19 20 21 22 hydrophobe 5 4 6 7 12 13 rings 5 8 9 10 14 15 hydrophobe > 23 > 1 > 0 > 3 > 0 > 0 > 1 > 46 > 0327867400000002 > 18.1808 > 40.654 > 10670039 82 18191313667751922118 1100329 8 18267587909956170377 11513181 2 18200594829636992270 14931854 50 18335712632916866196 16067689 134 17764033462967260061 16067689 302 18194687192901609039 16719943 64 17903070372311943976 18336668 15 18113622252898693444 20642791 35 18336541630050124721 20721686 56 18335139851071374826 21279426 13 18408882932384707269 21344244 246 18123458639162599103 21623110 236 18411141350758728961 23559900 14 18341602703299778785 3014063 31 18410013256202679976 3298306 158 18123192569874518892 338550 245 18334013917242922740 532947 4 18337109089291932331 59755656 215 18337676442294149204 > 455.72 13.38 4.81 0.86 3.63 2.54 -0.05 -2.98 -3.26 5.27 0.12 0.37 -0.37 -0.11 > 903.197 > 269.6 > 2 5 10 $$$$