131840698 -OEChem-12262200073D 59 59 0 1 0 0 0 0 0999 V2000 3.7785 -3.2487 -0.9576 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4758 0.8607 -0.2448 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5595 -3.5834 -1.0453 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2568 2.2421 -2.1489 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5526 0.7476 -2.3176 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7930 -2.2599 0.0439 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5155 -1.1157 0.7898 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6303 -2.4486 -1.2319 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0551 -1.0440 -1.6636 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0625 -0.2870 -0.3565 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6733 -0.3097 1.7631 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3598 -1.9866 -0.3052 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4656 0.8067 2.3767 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6655 -2.7521 0.0964 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0995 -2.4806 -0.2635 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2043 2.1213 2.3060 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9953 -2.3478 0.9758 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0575 2.7790 1.5959 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5725 -1.2233 1.8765 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5375 3.7332 0.5429 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0175 0.0359 1.7541 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2287 3.6196 -0.7574 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9921 0.4770 0.7032 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3661 2.5252 -1.3183 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0999 2.9404 -1.4064 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4266 0.3439 1.1906 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9660 1.8546 -1.9980 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8529 -3.1623 0.6667 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3906 -1.5342 1.3068 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0740 -2.9557 -2.0282 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3081 -0.5845 -2.3175 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0482 -1.0209 -2.1182 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7784 0.0739 1.2695 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3231 -0.9659 2.5693 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1527 -1.1150 -0.9214 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2920 -3.3134 -1.7808 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3388 0.5041 2.9526 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4675 -3.6304 0.7067 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1885 -1.5843 -0.8868 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8857 2.7897 2.8308 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9777 -3.2822 1.5535 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0410 -2.2511 0.6617 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5178 3.3752 2.3444 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3149 2.0667 1.2390 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0191 -3.6192 -1.8534 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8610 -1.4520 2.6656 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1550 4.5703 0.8598 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6650 0.7866 2.4565 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6015 4.3674 -1.4522 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8661 -0.0719 -0.2347 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7891 1.5283 0.4701 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4759 1.5842 -0.7703 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7382 2.2961 -2.3260 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4888 3.1698 -0.4077 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1978 3.8321 -2.0366 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6853 -0.6956 1.4152 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1187 0.7038 0.4225 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5926 0.9376 2.0962 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8101 1.5297 -2.5343 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 36 1 0 0 0 0 2 10 2 0 0 0 0 3 15 1 0 0 0 0 3 45 1 0 0 0 0 4 27 1 0 0 0 0 4 59 1 0 0 0 0 5 27 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 6 28 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 29 1 0 0 0 0 8 9 1 0 0 0 0 8 30 1 0 0 0 0 9 10 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 11 13 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 14 2 0 0 0 0 12 35 1 0 0 0 0 13 16 2 0 0 0 0 13 37 1 0 0 0 0 14 15 1 0 0 0 0 14 38 1 0 0 0 0 15 17 1 0 0 0 0 15 39 1 0 0 0 0 16 18 1 0 0 0 0 16 40 1 0 0 0 0 17 19 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 20 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 21 2 0 0 0 0 19 46 1 0 0 0 0 20 22 2 0 0 0 0 20 47 1 0 0 0 0 21 23 1 0 0 0 0 21 48 1 0 0 0 0 22 24 1 0 0 0 0 22 49 1 0 0 0 0 23 26 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 24 25 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 25 27 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 M END > 131840698 > 1.2 > 2 16 45 118 102 31 116 120 117 89 4 101 99 9 122 19 87 7 43 60 83 67 55 73 107 86 114 13 104 119 125 34 30 61 92 106 76 59 63 123 131 15 39 66 80 90 75 72 40 28 37 132 49 111 54 32 23 56 11 47 14 26 97 53 24 95 46 41 77 85 81 98 105 110 126 129 38 44 113 96 51 3 50 124 57 108 65 48 88 94 64 22 69 121 93 100 62 17 52 115 71 103 21 27 10 109 35 112 70 29 8 5 36 79 20 12 91 25 127 130 84 78 128 33 74 82 58 68 6 1 133 18 42 > 37 1 -0.68 10 0.45 11 0.14 12 -0.29 13 -0.29 14 -0.29 15 0.42 16 -0.29 17 0.14 18 0.28 19 -0.29 2 -0.57 20 -0.29 21 -0.29 22 -0.29 23 0.14 24 0.14 25 0.06 27 0.66 3 -0.68 35 0.15 36 0.4 37 0.15 38 0.15 4 -0.65 40 0.15 45 0.4 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.57 59 0.5 6 0.14 7 0.06 8 0.28 9 0.06 > 12.8 > 10 1 1 acceptor 1 1 donor 1 2 acceptor 1 26 hydrophobe 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 3 4 5 27 anion 5 6 7 8 9 10 rings > 27 > 4 > 0 > 4 > 0 > 0 > 1 > 3 > 07DBBABA00000002 > 29.5193 > 50.805 > 10708813 3 17976550729784495061 12422481 6 18194673985813617592 13402501 40 18262806138366075213 13615921 28 17488765452542937841 13947920 24 18045803207909476846 13965767 371 17833540576295313936 15210252 30 18264511540861583984 17921350 177 18188756301872355792 20600515 1 17769696076471510598 20764821 26 18190162658780120789 20775438 99 17837443679819037855 238 59 17760911966713844871 35225 105 17025690608656388327 3524813 1 18264780852433097843 4409770 3 17907302053011960858 445580 8 17181919481239042940 5282274 181 18338789134643709065 5283178 26 18269849618380174401 6287921 2 17981617266111347034 > 526.3 7.14 5.22 2.49 6.26 1.05 -0.16 -1.77 -1.44 -1.49 1.8 0.15 1.41 2.24 > 1044.43 > 311.1 > 2 5 10 $$$$