70237440 -OEChem-04232418523D 81 85 0 1 0 0 0 0 0999 V2000 -4.1122 0.5618 3.9886 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.1747 0.5902 -0.6575 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8315 -2.4551 -1.5782 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9594 1.3740 1.1424 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6014 2.9482 0.1613 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0494 -1.8793 -0.0542 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9724 -1.4041 0.7559 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9130 5.2968 -0.4844 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9579 -2.4242 -0.0858 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9638 1.2612 -0.0275 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2348 -3.8672 -0.2838 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7482 -4.1428 -1.7043 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2263 -4.4748 0.7230 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7815 -1.6897 0.8315 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0775 -3.8455 2.0962 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3176 -2.3699 1.9435 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1723 -1.8654 -0.7179 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0609 -3.3777 -1.9371 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7020 -3.6799 -2.7309 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0002 -5.6489 -1.8800 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0405 -0.3094 0.6581 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6226 -0.4881 -0.2053 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5873 0.3781 -0.6237 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0536 -0.1818 -0.6412 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0234 -1.6663 2.9236 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7449 0.3733 1.6643 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2258 -0.2981 2.7881 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2900 1.6837 -0.9652 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6471 0.8875 0.2409 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1385 0.2167 -0.6138 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7906 0.7365 -1.1239 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6074 2.2917 0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8420 1.2401 0.2837 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9169 1.7789 1.3765 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7612 2.9076 -0.5552 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4765 1.6468 -1.6979 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9597 -1.0897 0.1080 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4188 4.0946 -0.8776 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1340 2.8340 -2.0204 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6052 4.0579 -1.6101 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6633 3.5367 1.4583 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6478 6.4616 -0.8559 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2691 -4.3752 -0.1456 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0465 -5.5530 0.8168 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2737 -4.3628 0.4318 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0755 -4.0158 2.5068 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8045 -4.2933 2.7832 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3705 -3.4906 -2.9845 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9643 -2.3029 -1.7660 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9034 -3.7436 -1.3458 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0181 -4.0797 -3.7092 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7248 -2.6071 -2.9466 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2709 -4.1660 -2.6033 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2417 -5.8837 -2.9238 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8439 -6.0132 -1.2851 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1131 -6.2339 -1.6124 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5931 -0.5316 0.8915 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8134 -0.2904 -1.4655 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0653 0.1697 -1.6794 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6754 -1.0784 -0.5512 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4123 -2.1934 3.7919 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9490 1.4361 1.5744 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7647 0.0188 -1.4939 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9528 1.5702 -1.8182 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2754 -0.0461 -1.6845 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9452 2.6215 1.5949 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7892 3.1571 0.1399 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1848 2.0792 -0.3350 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7334 0.8013 0.7473 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4199 2.5860 1.9207 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7070 0.9853 2.1037 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9018 0.7005 -2.0217 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0582 2.8042 -2.5902 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1702 4.9381 -1.8967 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9526 -2.7372 0.4115 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0542 2.9338 2.1374 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6824 3.5735 1.8586 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2396 4.5444 1.4222 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6899 6.5826 -1.9437 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6415 6.4758 -0.3953 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1027 7.3254 -0.4611 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 22 1 0 0 0 0 2 23 1 0 0 0 0 3 17 2 0 0 0 0 4 29 2 0 0 0 0 5 35 1 0 0 0 0 5 41 1 0 0 0 0 6 37 1 0 0 0 0 6 75 1 0 0 0 0 7 37 2 0 0 0 0 8 38 1 0 0 0 0 8 42 1 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 9 17 1 0 0 0 0 10 29 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 43 1 0 0 0 0 12 18 1 0 0 0 0 12 19 1 0 0 0 0 12 20 1 0 0 0 0 13 15 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 16 2 0 0 0 0 14 21 1 0 0 0 0 15 16 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 25 1 0 0 0 0 17 22 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 20 54 1 0 0 0 0 20 55 1 0 0 0 0 20 56 1 0 0 0 0 21 23 1 0 0 0 0 21 26 2 0 0 0 0 22 24 1 0 0 0 0 22 57 1 0 0 0 0 23 28 1 0 0 0 0 23 58 1 0 0 0 0 24 29 1 0 0 0 0 24 59 1 0 0 0 0 24 60 1 0 0 0 0 25 27 2 0 0 0 0 25 61 1 0 0 0 0 26 27 1 0 0 0 0 26 62 1 0 0 0 0 28 35 2 0 0 0 0 28 36 1 0 0 0 0 30 31 1 0 0 0 0 30 33 1 0 0 0 0 30 37 1 0 0 0 0 30 63 1 0 0 0 0 31 64 1 0 0 0 0 31 65 1 0 0 0 0 32 34 1 0 0 0 0 32 66 1 0 0 0 0 32 67 1 0 0 0 0 33 34 1 0 0 0 0 33 68 1 0 0 0 0 33 69 1 0 0 0 0 34 70 1 0 0 0 0 34 71 1 0 0 0 0 35 38 1 0 0 0 0 36 39 2 0 0 0 0 36 72 1 0 0 0 0 38 40 2 0 0 0 0 39 40 1 0 0 0 0 39 73 1 0 0 0 0 40 74 1 0 0 0 0 41 76 1 0 0 0 0 41 77 1 0 0 0 0 41 78 1 0 0 0 0 42 79 1 0 0 0 0 42 80 1 0 0 0 0 42 81 1 0 0 0 0 M END > 70237440 > 1.2 > 2 6 61 25 63 67 37 21 34 47 32 62 70 49 55 51 43 46 53 40 54 68 10 28 59 38 41 23 57 52 18 30 66 4 13 15 42 58 69 50 29 3 44 65 56 33 31 45 60 39 5 27 35 26 64 12 20 19 11 48 14 24 36 22 7 16 1 9 8 17 > 41 1 -0.18 10 -0.66 11 0.3 14 0.12 15 0.14 16 -0.14 17 0.57 2 -0.56 21 -0.14 22 0.34 23 0.57 24 0.06 25 -0.15 26 -0.15 27 0.18 28 -0.14 29 0.57 3 -0.57 30 0.06 31 0.3 32 0.3 35 0.08 36 -0.15 37 0.66 38 0.08 39 -0.15 4 -0.57 40 -0.15 41 0.28 42 0.28 5 -0.36 6 -0.65 61 0.15 62 0.15 7 -0.57 72 0.15 73 0.15 74 0.15 75 0.5 8 -0.36 9 -0.48 > 10.4 > 14 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 3 6 7 37 anion 4 12 18 19 20 hydrophobe 6 10 30 31 32 33 34 rings 6 14 16 21 25 26 27 rings 6 28 35 36 38 39 40 rings 6 9 11 13 14 15 16 rings 7 2 9 14 17 21 22 23 rings > 42 > 3 > 1 > 0 > 0 > 0 > 1 > 2 > 042FBD0000000002 > 173.3279 > 71.18 > 10290309 65 18340218388729121094 10319688 77 18049717722179921967 10483366 6 18268689749999462543 11763715 3 18047200927643375518 11991303 11 18186794747490196046 12633046 712 17561082545016849386 12788726 201 18117251822471145875 131258 38 15365341519919411578 13690498 29 18268166408381871430 14674994 50 18199465640127779701 15200665 1 18410283705877197912 15361156 5 18261966266602566902 15775530 1 17831887671295749247 16993438 75 18410288107912552484 17980427 26 17270909159703472387 21033648 144 18130500933844715484 21133665 82 18049998901759307942 21927370 108 17904485456350810258 25019877 29 17130172955723318375 255183 313 18342472451757917211 3380486 145 18265901430927838003 3383291 50 18269818853350052704 376196 1 17901940838340237069 4058900 60 17828199891879657124 4409770 3 18334297565246082497 469060 322 17908133631588798554 5080951 261 18272362126956559242 9981440 41 18266171721620312377 > 815.16 11.58 8.25 2.81 32.6 3.69 1.85 1.68 2.6 -11.63 -4.92 -4.76 -1.21 1.93 > 1752.32 > 448.1 > 2 5 10 $$$$