6436135 -OEChem-05082413373D 57 59 0 0 0 0 0 0 0999 V2000 6.3694 2.1207 0.5724 S 0 0 0 0 0 0 0 0 0 0 0 0 -7.9485 -1.9202 0.1829 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9760 -2.9933 0.4757 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0334 1.6353 -0.1891 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3968 -0.2154 0.0438 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2061 0.1804 0.0017 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4523 -1.7171 0.0581 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7969 -2.8580 0.8639 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0724 -2.5012 -1.2151 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0875 -3.7740 -0.3432 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7619 -0.3567 0.2001 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9597 -0.5706 0.0384 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3993 -0.0528 -1.3647 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5275 0.3960 1.1215 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4179 -0.7341 0.1464 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4581 0.7981 0.4901 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5930 -1.9589 0.2573 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0778 1.0479 0.2178 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9861 -0.9285 -2.5428 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2489 -0.0057 2.5662 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5585 0.5165 -0.0361 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7547 1.5939 0.1362 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0964 1.0490 -0.1287 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6461 0.8639 -0.1355 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2936 1.3953 -0.1975 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2003 0.5387 -0.0686 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2999 2.4160 -0.3178 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0901 2.7622 -0.3866 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2066 3.2726 -0.4467 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5392 -1.6674 0.2107 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3042 -3.1341 1.7925 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7263 -2.7399 1.0699 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0848 -2.2756 -1.6348 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8097 -2.4793 -2.0224 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0652 -4.2675 -0.2984 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3208 -4.5178 -0.5726 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0139 0.9586 -1.5347 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4928 0.0437 -1.3942 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6173 0.4716 1.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1524 1.4130 0.9661 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1571 -1.1596 1.1248 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0749 -1.4743 -0.5892 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5186 0.9293 0.6528 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3623 -1.9506 -2.4423 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8987 -0.9654 -2.6536 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3943 -0.5156 -3.4714 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1789 0.0212 2.7906 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7425 0.6961 3.2469 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6285 -1.0064 2.7915 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9701 -0.8001 0.1388 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6628 2.6569 0.3413 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3475 -2.8052 0.3233 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7424 -0.2061 -0.3090 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3534 -0.5285 0.0803 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2710 2.8865 -0.3765 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9061 3.4664 -0.5173 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3645 4.3365 -0.5997 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 18 1 0 0 0 0 2 17 1 0 0 0 0 2 52 1 0 0 0 0 3 17 2 0 0 0 0 4 21 2 0 0 0 0 5 11 1 0 0 0 0 5 18 2 0 0 0 0 6 21 1 0 0 0 0 6 23 1 0 0 0 0 6 50 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 30 1 0 0 0 0 8 10 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 10 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 16 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 17 1 0 0 0 0 13 19 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 20 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 21 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 43 1 0 0 0 0 18 22 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 22 24 2 0 0 0 0 22 51 1 0 0 0 0 23 26 1 0 0 0 0 23 27 2 0 0 0 0 24 25 1 0 0 0 0 24 53 1 0 0 0 0 25 26 2 0 0 0 0 25 28 1 0 0 0 0 26 54 1 0 0 0 0 27 29 1 0 0 0 0 27 55 1 0 0 0 0 28 29 2 0 0 0 0 28 56 1 0 0 0 0 29 57 1 0 0 0 0 M END > 6436135 > 1 > 2 23 69 127 131 62 25 56 80 55 75 90 39 136 119 67 48 51 112 84 130 18 78 121 140 109 89 29 100 49 96 129 66 118 42 98 135 26 54 107 60 17 123 103 120 126 105 91 38 27 72 87 108 110 111 73 86 53 83 43 82 94 46 138 12 93 31 13 102 104 37 63 58 92 68 99 134 16 125 1 137 88 76 106 64 3 79 95 116 32 36 139 28 85 59 9 132 57 41 40 8 15 74 70 113 22 52 114 30 124 44 10 19 71 45 81 133 117 20 21 65 61 14 50 122 101 47 128 33 24 4 6 11 34 5 115 77 97 7 35 > 31 1 -0.08 11 0.07 12 0.06 15 0.06 16 -0.11 17 0.66 18 0.33 2 -0.65 21 0.57 22 -0.11 23 0.12 24 -0.18 25 0.03 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 4 -0.57 43 0.15 5 -0.57 50 0.37 51 0.15 52 0.5 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 6 -0.55 7 0.16 > 10.8 > 12 1 19 hydrophobe 1 2 acceptor 1 20 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 3 2 3 17 anion 4 12 13 14 15 hydrophobe 4 7 8 9 10 rings 5 1 5 11 16 18 rings 6 23 25 26 27 28 29 rings > 29 > 0 > 0 > 1 > 0 > 0 > 1 > 2 > 0062352700000002 > 74.009 > 60.976 > 10 15 12175630594134695877 10066227 112 8934999274290139052 10981352 41 18059855039848950566 11135609 127 11170203086153528766 117089 54 17983864381292658222 12120059 9 18264182829518092546 125118 31 10303807692789209906 13248334 5 18121221149727094540 13533116 47 18413669111439020008 13668630 136 18114177553351894741 13685833 64 18409166640623300072 13782708 43 18272644620025200244 14202775 3 18189339130217123339 14216079 64 18410292493411661222 14251757 52 10303815367579094678 14251764 18 17917430968711633840 14556957 393 14201396037075971798 14565420 104 11600010938293872452 14931854 50 17458339719454923634 15352257 5 18409450284663925362 15392192 104 16558473084351352516 15419008 91 17969479654252903828 15510800 12 17895206527236292355 16126227 98 8862932896970608261 16994733 274 10879990250732387638 1768 124 18343582937233246078 18335252 98 18410291433193458352 19301679 30 18201726102996242868 19841028 212 18408884010859400602 20165401 70 18342172255288568198 2026 5 18338795719578199415 20691028 202 9871741395671870826 21130935 74 18342178911674714297 21197605 99 18413388714620770598 21267235 1 18335422391237196501 21424621 283 10519984868127270484 21682296 61 18335424573333491809 23522609 53 17985574309697409145 23559900 14 18190455155191928553 23569943 247 18338235942771972202 33532 11 18410573981336752738 3383291 50 18114184172044529723 3504750 166 18131349692233403405 406291 66 18335981974527101594 4403749 210 11167934776180207125 444735 82 10303805506603708594 44880568 143 17167854270735789812 5104073 3 18058726902369966600 5718773 13 18410009910465270046 6712543 237 16415480428453206215 9831232 110 18337111156094426630 999808 66 18113905978860169299 > 573.09 28.64 3.71 1.33 5.36 1.57 0.02 23.73 -2.77 5.47 0.32 -2.99 0.4 0.74 > 1188.744 > 329.8 > 2 5 10 $$$$