14536590 -OEChem-04262408563D 63 66 0 1 0 0 0 0 0999 V2000 3.1292 -3.0572 0.3266 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.5828 -3.0699 -0.1418 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0451 3.0324 -0.0516 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7166 -0.2883 0.3812 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1951 -0.9330 -0.9544 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6593 1.7607 -0.4033 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9505 3.9010 0.6999 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3387 3.8114 -1.2285 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2718 5.2599 0.6113 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5782 5.1999 -0.6541 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0848 0.9583 0.8327 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0793 0.6110 1.7578 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8719 -1.4054 0.1598 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1133 -0.2614 0.1385 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3975 -2.7107 0.0905 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8610 -1.4535 0.0673 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5193 -1.2636 -0.0364 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8116 0.9468 -0.0776 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3503 -2.3634 -0.2666 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5561 -3.8144 -0.1365 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2448 -1.4215 -0.1809 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0338 0.6444 -0.3610 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8124 -3.6406 -0.3134 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5805 -0.5813 -1.1687 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1861 0.9725 -0.3289 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7805 -2.1704 -0.4484 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9041 -0.2127 -0.3772 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9750 0.4390 1.1650 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2249 1.8872 -0.7491 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7528 -0.7771 1.6475 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0495 1.2078 -1.0258 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5082 1.9336 -1.0744 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9441 3.9568 0.2376 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0633 3.6031 1.7466 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2375 3.4150 -1.7114 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4678 3.8539 -1.9717 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0043 6.0724 0.5690 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3720 5.4324 1.4818 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6352 5.3375 -0.3974 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3008 5.9830 -1.3669 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7996 1.5170 1.4488 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0848 0.8114 1.3747 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0131 -0.3479 2.2839 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0303 1.3358 2.5870 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9803 -0.2998 -0.1394 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3289 1.9165 -0.0395 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9601 -4.8240 -0.1788 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0804 0.8381 -0.6315 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8252 -2.3411 -0.2240 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4366 -4.5118 -0.4917 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2262 -1.4416 -0.9677 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6774 -0.3666 -2.2396 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6916 1.9217 -0.4815 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3820 1.3303 1.6588 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9334 0.3475 1.4965 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9726 -0.1980 -0.5687 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5112 -0.2715 -1.3041 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6363 2.7793 -0.2646 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2571 2.0529 -1.8311 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1759 1.8011 -0.4472 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7842 -0.7542 1.2818 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2908 -1.7132 1.3281 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7841 -0.7878 2.7420 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 26 2 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 11 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 24 1 0 0 0 0 5 26 1 0 0 0 0 5 57 1 0 0 0 0 6 11 1 0 0 0 0 6 31 1 0 0 0 0 6 32 1 0 0 0 0 7 9 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 8 10 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 9 10 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 12 1 0 0 0 0 11 41 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 13 15 2 0 0 0 0 13 17 1 0 0 0 0 14 16 1 0 0 0 0 14 18 2 0 0 0 0 15 20 1 0 0 0 0 16 21 2 0 0 0 0 17 19 2 0 0 0 0 17 45 1 0 0 0 0 18 25 1 0 0 0 0 18 46 1 0 0 0 0 19 23 1 0 0 0 0 19 26 1 0 0 0 0 20 23 2 0 0 0 0 20 47 1 0 0 0 0 21 27 1 0 0 0 0 21 49 1 0 0 0 0 22 24 1 0 0 0 0 22 28 1 0 0 0 0 22 29 1 0 0 0 0 22 48 1 0 0 0 0 23 50 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 25 27 2 0 0 0 0 25 53 1 0 0 0 0 27 56 1 0 0 0 0 28 30 1 0 0 0 0 28 54 1 0 0 0 0 28 55 1 0 0 0 0 29 58 1 0 0 0 0 29 59 1 0 0 0 0 29 60 1 0 0 0 0 30 61 1 0 0 0 0 30 62 1 0 0 0 0 30 63 1 0 0 0 0 M END > 14536590 > 1 > 35 102 32 6 93 98 9 76 16 61 4 117 92 125 60 25 31 106 124 5 109 44 95 80 57 51 90 96 122 86 43 55 74 83 56 89 45 87 52 115 71 62 121 79 49 85 104 39 59 84 19 119 12 81 41 94 65 111 82 37 33 116 114 38 75 100 54 107 123 53 58 108 97 8 13 99 14 24 72 40 126 112 36 29 129 3 27 22 15 11 18 20 88 101 10 17 26 68 47 28 42 103 128 7 30 48 34 2 127 110 77 1 50 66 78 91 46 73 120 67 105 70 118 69 64 63 23 113 21 > 31 1 -0.2 11 0.37 13 0.1 14 0.1 15 0.1 16 0.1 17 -0.15 18 -0.15 19 0.09 2 -0.57 20 -0.15 21 -0.15 23 -0.15 24 0.3 25 -0.15 26 0.54 27 -0.15 3 -0.81 4 -0.57 45 0.15 46 0.15 47 0.15 49 0.15 5 -0.73 50 0.15 53 0.15 56 0.15 57 0.37 6 0.27 7 0.27 8 0.27 > 9.4 > 10 1 2 acceptor 1 29 hydrophobe 1 3 cation 1 30 hydrophobe 1 4 cation 1 5 donor 5 3 7 8 9 10 rings 6 1 4 13 14 15 16 rings 6 13 15 17 19 20 23 rings 6 14 16 18 21 25 27 rings > 30 > 0 > 2 > 0 > 0 > 0 > 1 > 2 > 00DDCF8E00000023 > 103.3118 > 50.776 > 10439779 11 17980189005329289288 10675989 125 18408882937106864166 1100329 8 18340211906874112273 11049842 53 17475788127422870712 12166972 35 18201155568088093283 12788726 201 18261949627371482152 13140716 1 18337093593425053042 13590594 115 18409452496593370385 14363568 33 18336271236126461105 14466204 15 18338225072193336602 14790565 3 18410294735226360270 14849402 71 18194130831131685209 14955137 171 18335717069222423939 15081414 286 18341620308170388238 15210252 30 18260827155033482676 15274700 232 16539893162634768494 15320467 1 18338513032681823677 15439362 3 18122901190693485981 15483637 11 17905889171795516373 1601671 61 18412260649084825826 16087824 20 18411422769943517145 16112460 7 18271254931537650969 19427546 62 17041197935908462156 19591789 44 18339636733470192164 19611394 137 18114477755272831171 20642791 105 17978492154213959058 21033648 29 17774430719738771650 21285901 2 17988648445882521166 21792964 463 17531829990888803436 21796203 349 18047509765683175305 23559900 14 17979624968258927718 3178227 256 18338251448289037235 350125 39 18267869565701523211 550186 83 17968919981722915408 57307002 19 17982989427518318896 6287921 2 17613150093542084637 > 600.42 10.82 6.58 1.11 2.06 7.67 -0.25 -3.51 -0.02 0.85 0.62 1.12 0.33 0.15 > 1260.435 > 340.3 > 2 5 10 $$$$