54657218 -OEChem-04192408573D 65 68 0 1 0 0 0 0 0999 V2000 -5.0015 -0.3456 -2.1079 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.2877 1.9008 0.4146 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2803 0.5877 -1.8739 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9475 3.2414 -2.0004 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3758 -0.9776 3.0319 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0579 -3.0799 0.6047 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9725 3.3033 -0.7486 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5776 -0.1407 1.2275 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1494 -0.7334 0.4457 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0717 2.6744 0.2529 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1288 1.9693 -0.4309 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4353 3.6587 1.3169 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2982 2.9481 2.3594 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9794 1.6990 1.7937 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7992 0.5584 -0.9362 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2729 1.3873 2.5332 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1220 2.6896 -1.2720 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6431 4.6464 -1.2212 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3842 1.2738 -0.9514 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7277 -0.0415 2.3193 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4644 0.2689 -1.2643 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6185 0.9399 -0.3861 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7786 -1.0703 -1.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9207 -0.3968 -0.1234 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0036 -1.3996 -0.4413 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1612 -1.3888 0.7924 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2715 -2.1192 -0.1716 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6360 -2.0104 0.7683 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1425 -1.7137 -1.4999 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5642 -3.2290 0.2907 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0292 -1.9308 1.3745 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3060 -2.4179 -2.3659 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7278 -3.9332 -0.5754 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5986 -3.5277 -1.9037 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5763 -3.2909 1.7689 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6568 1.9245 0.7990 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4352 2.5618 -1.3016 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4009 4.1680 1.8102 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0430 4.4416 0.8457 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6908 2.6623 3.2268 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0416 3.6648 2.7306 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3022 0.8400 1.8856 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6286 -0.1382 -0.1043 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6728 0.1632 -1.4661 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0720 2.0770 2.2347 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1326 1.5064 3.6149 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4119 4.6865 -1.5052 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2448 4.9243 -2.0908 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8437 5.3635 -0.4205 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3402 1.7189 -0.1502 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0756 -1.8573 -1.2802 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7856 0.6893 0.6798 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1720 -2.4543 -0.2756 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1372 -1.1735 0.3441 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3634 -2.0059 1.6765 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7642 0.0527 0.6462 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6512 -3.5579 1.3229 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6981 -1.4637 0.6427 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9870 -1.2832 2.2576 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1934 -2.1140 -3.4036 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1762 -4.7967 -0.2154 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9464 -4.0754 -2.5777 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6459 -3.9538 0.9001 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5762 -3.1885 2.2016 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9308 -3.7746 2.5093 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 11 1 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 3 21 1 0 0 0 0 4 17 2 0 0 0 0 5 20 2 0 0 0 0 6 28 2 0 0 0 0 7 10 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 8 20 1 0 0 0 0 8 26 1 0 0 0 0 8 52 1 0 0 0 0 9 24 1 0 0 0 0 9 28 1 0 0 0 0 9 56 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 36 1 0 0 0 0 11 15 1 0 0 0 0 11 37 1 0 0 0 0 12 13 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 14 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 16 1 0 0 0 0 14 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 20 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 19 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 21 23 1 0 0 0 0 22 24 2 0 0 0 0 22 50 1 0 0 0 0 23 25 2 0 0 0 0 23 51 1 0 0 0 0 24 25 1 0 0 0 0 25 53 1 0 0 0 0 26 27 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 27 29 1 0 0 0 0 27 30 2 0 0 0 0 28 31 1 0 0 0 0 29 32 2 0 0 0 0 30 33 1 0 0 0 0 30 57 1 0 0 0 0 31 35 1 0 0 0 0 31 58 1 0 0 0 0 31 59 1 0 0 0 0 32 34 1 0 0 0 0 32 60 1 0 0 0 0 33 34 2 0 0 0 0 33 61 1 0 0 0 0 34 62 1 0 0 0 0 35 63 1 0 0 0 0 35 64 1 0 0 0 0 35 65 1 0 0 0 0 M END > 54657218 > 1.2 > 1 43 35 37 14 92 52 47 107 39 51 70 104 99 36 85 79 78 28 106 3 102 76 114 80 58 40 84 17 6 73 22 96 54 108 44 59 86 25 30 82 38 21 101 61 115 66 97 64 105 83 23 33 93 53 31 67 8 89 94 81 20 110 26 11 46 42 72 27 109 7 12 69 32 98 41 68 88 4 49 15 77 91 29 74 45 100 63 60 5 95 87 62 24 55 111 65 112 16 57 103 10 18 90 113 34 13 75 9 56 50 71 2 48 19 > 41 1 -0.18 10 0.3 11 0.28 14 0.28 15 0.28 16 0.06 17 0.54 18 0.3 19 0.09 2 -0.56 20 0.57 21 0.08 22 -0.15 23 -0.15 24 0.12 25 -0.15 26 0.44 27 -0.14 28 0.57 29 0.18 3 -0.36 30 -0.15 31 0.06 32 -0.15 33 -0.15 34 -0.15 4 -0.57 5 -0.57 50 0.15 51 0.15 52 0.37 53 0.15 56 0.37 57 0.15 6 -0.57 60 0.15 61 0.15 62 0.15 7 -0.66 8 -0.73 9 -0.55 > 9.4 > 11 1 2 acceptor 1 3 acceptor 1 35 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 donor 1 9 donor 6 19 21 22 23 24 25 rings 6 2 10 11 12 13 14 rings 6 27 29 30 32 33 34 rings > 35 > 3 > 0 > 0 > 0 > 0 > 1 > 6 > 034200C200000001 > 109.101 > 55.823 > 10319688 77 18334009484578204036 10815517 723 18341335483773782158 11211813 140 18337943515607401370 11211813 163 10953732271610960026 11434127 23 12607405541370518990 11456790 92 18411702106749077587 12218070 45 18272086076766487434 14068700 675 18341314652828631190 14114207 22 14111546343667439563 14705955 166 16845291579877187851 14844126 61 18266735792533441321 14950920 106 17988073405796284032 15297060 5 16052991274887214621 15351339 4 17409374309226384177 19315092 285 17268610411592083183 19319366 153 17259341596751129935 21033648 29 17485377681514523472 21133410 171 16696918202558694647 21133410 221 17044865919473205878 21458453 9 17274524534361143778 392239 28 17989484126095376664 4394409 98 18342168931009715703 463206 1 18056496151726391945 5080951 261 18117828911514843600 56638632 33 18341047540164477785 86090 222 15320532186629832999 > 677.86 13.49 5.81 2.64 19.64 1.65 0.97 -17.7 5.92 0.99 -0.67 -2.3 0.5 -5.24 > 1433.678 > 376 > 2 5 10 $$$$