14536557 -OEChem-05112416453D 59 61 0 1 0 0 0 0 0999 V2000 -2.7226 3.0540 0.2302 S 0 0 0 0 0 0 0 0 0 0 0 0 3.9649 2.8186 -0.5133 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4037 0.2408 0.3370 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8878 -3.4368 0.1558 N 0 0 2 0 0 0 0 0 0 0 0 0 3.6803 0.8431 0.6672 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8586 -1.0386 0.8090 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9662 -2.0627 -0.3278 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5087 1.3364 0.2417 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7677 0.2663 -0.0494 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6107 -1.4566 2.0704 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9864 2.6595 0.1626 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4693 1.4834 -0.1572 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5012 -3.8069 0.4321 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8907 1.1560 0.1855 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4742 -0.9117 -0.3770 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4754 -4.3592 -0.8172 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7725 2.2351 0.0796 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0945 3.7419 0.0609 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8200 1.5035 -0.5480 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2795 3.5297 0.0206 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5922 -5.2138 0.9983 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8152 -0.8856 -0.7696 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4898 0.3230 -0.8519 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2076 2.0018 0.0401 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0788 0.4846 0.7335 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5181 -0.3669 -0.4530 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7237 -1.6699 -0.5677 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1414 -2.4688 -1.7923 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1774 -0.9791 1.1500 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6444 -1.9192 -1.1698 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0474 -1.8792 -0.9155 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6452 -0.6268 2.7872 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0920 -2.2791 2.5769 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6395 -1.7876 1.9145 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1309 -3.7406 -0.4648 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9311 -3.1293 1.1783 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3068 0.1568 0.1154 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1677 -1.9254 -0.1776 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4926 -4.0467 -1.0811 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5896 -5.3672 -0.4065 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8906 -4.4151 -1.7426 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4625 4.7650 0.0132 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3666 2.4418 -0.6178 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9436 4.3864 -0.0538 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6029 -5.3890 1.3835 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4068 -5.9825 0.2419 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1046 -5.3598 1.8309 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3422 -1.8146 -0.9691 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5350 0.3477 -1.1444 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2293 -0.0617 1.6709 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6807 1.3987 0.7763 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0384 0.2346 1.1639 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3978 0.2115 -1.3776 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5860 -0.5946 -0.3535 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8758 -2.2773 0.3319 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6502 -1.4621 -0.6409 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2036 -2.7296 -1.7468 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5658 -3.3978 -1.8528 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9656 -1.9000 -2.7110 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 24 2 0 0 0 0 3 6 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 4 7 1 0 0 0 0 4 13 1 0 0 0 0 4 16 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 5 52 1 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 29 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 11 2 0 0 0 0 8 14 1 0 0 0 0 9 12 1 0 0 0 0 9 15 2 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 18 1 0 0 0 0 12 19 2 0 0 0 0 13 21 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 17 2 0 0 0 0 14 37 1 0 0 0 0 15 22 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 20 1 0 0 0 0 17 24 1 0 0 0 0 18 20 2 0 0 0 0 18 42 1 0 0 0 0 19 23 1 0 0 0 0 19 43 1 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 23 2 0 0 0 0 22 48 1 0 0 0 0 23 49 1 0 0 0 0 25 26 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 26 27 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 27 28 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 28 57 1 0 0 0 0 28 58 1 0 0 0 0 28 59 1 0 0 0 0 M END > 14536557 > 1 > 41 9 63 70 24 40 37 78 33 58 89 16 77 61 74 10 32 67 80 27 43 29 50 46 69 12 66 68 59 82 31 79 72 17 34 23 15 54 11 22 75 88 83 42 3 86 39 81 18 71 30 64 44 7 28 13 36 73 65 8 53 25 20 52 60 26 57 35 2 19 84 48 85 6 56 49 38 51 21 4 45 55 47 62 14 1 5 76 87 > 31 1 -0.2 11 0.1 12 0.1 13 0.27 14 -0.15 15 -0.15 16 0.27 17 0.09 18 -0.15 19 -0.15 2 -0.57 20 -0.15 22 -0.15 23 -0.15 24 0.54 25 0.3 3 -0.57 37 0.15 38 0.15 4 -0.81 42 0.15 43 0.15 44 0.15 48 0.15 49 0.15 5 -0.73 52 0.37 6 0.37 7 0.27 8 0.1 9 0.1 > 9.4 > 8 1 2 acceptor 1 28 hydrophobe 1 3 cation 1 4 cation 1 5 donor 6 1 3 8 9 11 12 rings 6 8 11 14 17 18 20 rings 6 9 12 15 19 22 23 rings > 28 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 00DDCF6D00000029 > 105.3654 > 40.625 > 10254770 206 18191005847741379754 10693767 8 18058710516758203943 10764073 3 17825984591509430819 1100329 8 18337944722387196602 13402501 40 18342459193310009950 1361 2 18410849941179952938 13642711 20 18193821670247529583 14725015 67 18268139860957016002 14790565 3 18410291415396664073 15420108 30 17122566254524077153 15927050 60 17764588720781622421 17627616 140 17902514787921648738 19591789 44 18410570665205307769 19930381 70 18265891350434307594 20028762 73 18271516602720411199 20775438 99 16759686121811389799 21133410 171 16540677677941106146 21279426 13 18336822009705368637 21781051 124 17969520345505431227 23559900 14 18268986665046452696 3004659 81 18260264166531253148 3027735 51 18268430131335724032 3178227 256 18337399361411425697 3298306 158 18261388919016890611 3383291 50 18409443730248498050 38695281 34 18411129226414029775 3882209 13 17261834130247230938 404807 14 17268368123549009566 45266715 3 17910918600021357357 463206 1 18341889753138732406 532947 4 18339924822686080167 57307002 29 18116173180543097326 59755656 215 18265045847863030085 6138700 20 18338514140830345414 9709674 26 18411422842941929016 > 559.26 10.54 6.32 1.12 6.92 5.45 -0.13 -0.64 4.05 1.62 -0.54 0.3 0.83 0.61 > 1157.694 > 322 > 2 5 10 $$$$