49837922 -OEChem-04262416293D 62 64 0 1 0 0 0 0 0999 V2000 -4.3225 1.5845 2.4288 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4470 1.6958 1.6629 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8169 2.4026 -0.6298 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7181 0.0861 2.0995 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5022 -2.8114 -1.0354 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3860 0.3456 0.2784 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1051 0.9376 -0.3607 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6222 -0.2951 0.2940 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5638 -1.3443 -1.3740 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5921 -0.7455 0.0505 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8105 0.5544 0.2940 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.1493 -0.3271 -2.3608 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1711 -1.7609 -1.8411 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2904 1.3134 1.5210 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4946 1.3022 -0.1896 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0585 0.9232 -0.1636 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6849 -0.2540 0.1613 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0048 1.7051 -0.5751 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5834 -1.3304 0.5214 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4162 1.3268 -0.6350 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5729 -1.1214 1.4820 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4595 -2.5769 -0.0926 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1866 0.5945 -1.5383 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9570 2.4484 -0.0059 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0385 2.1053 -1.1836 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4978 0.9837 -1.8127 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2681 2.8374 -0.2800 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4387 -2.1588 1.8286 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3253 -3.6143 0.2540 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3150 -3.4051 1.2145 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4402 2.5213 -1.4768 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7600 0.1962 3.0663 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4598 -4.1189 -1.6019 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2054 -2.2345 -1.3708 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2340 -1.5104 0.7534 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6454 -0.5819 0.3162 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0264 1.2549 -0.5212 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1194 0.0457 -2.0158 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3075 -0.8007 -3.3364 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4861 0.5281 -2.5235 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2415 -2.3323 -2.7734 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6838 -2.4000 -1.0977 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5239 -0.9021 -2.0408 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0197 -0.5178 0.6697 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0430 2.7038 -0.9892 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7808 -0.2744 -2.0505 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3735 3.0277 0.7056 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6677 2.0957 3.1916 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0876 0.4057 -2.5191 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6794 3.7108 0.2191 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2315 -2.0748 2.5636 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2932 -4.6087 -0.1771 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9896 -4.2128 1.4842 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1301 2.0323 -0.7819 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7256 2.2553 -2.5003 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5582 3.6063 -1.3834 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5934 -0.4694 3.9201 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7482 0.0606 2.6134 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7299 1.2200 3.4541 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3756 -4.3503 -2.1565 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2200 -4.8789 -0.8504 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3591 -4.1264 -2.3292 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 48 1 0 0 0 0 2 14 2 0 0 0 0 3 15 2 0 0 0 0 4 21 1 0 0 0 0 4 32 1 0 0 0 0 5 22 1 0 0 0 0 5 33 1 0 0 0 0 6 11 1 0 0 0 0 6 15 1 0 0 0 0 6 44 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 7 20 1 0 0 0 0 8 16 1 0 0 0 0 8 17 2 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 9 34 1 0 0 0 0 10 11 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 14 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 15 16 1 0 0 0 0 16 18 2 0 0 0 0 17 19 1 0 0 0 0 18 45 1 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 20 23 2 0 0 0 0 20 24 1 0 0 0 0 21 28 1 0 0 0 0 22 29 2 0 0 0 0 23 26 1 0 0 0 0 23 46 1 0 0 0 0 24 27 2 0 0 0 0 24 47 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 25 31 1 0 0 0 0 26 49 1 0 0 0 0 27 50 1 0 0 0 0 28 30 2 0 0 0 0 28 51 1 0 0 0 0 29 30 1 0 0 0 0 29 52 1 0 0 0 0 30 53 1 0 0 0 0 31 54 1 0 0 0 0 31 55 1 0 0 0 0 31 56 1 0 0 0 0 32 57 1 0 0 0 0 32 58 1 0 0 0 0 32 59 1 0 0 0 0 33 60 1 0 0 0 0 33 61 1 0 0 0 0 33 62 1 0 0 0 0 M END > 49837922 > 1 > 6 45 56 8 41 72 65 44 38 78 80 12 61 81 14 15 82 29 37 34 27 66 36 88 49 32 85 63 75 50 9 69 74 68 16 54 51 67 48 64 1 73 58 52 25 53 77 7 55 4 40 70 19 71 79 2 23 57 43 33 47 62 86 21 3 28 18 11 76 26 84 46 31 5 24 39 87 59 60 17 20 22 13 10 83 42 35 30 > 39 1 -0.65 11 0.36 14 0.66 15 0.72 16 0.14 17 0.13 18 -0.3 19 0.05 2 -0.57 20 -0.02 21 0.08 22 0.08 23 -0.15 24 -0.15 25 -0.14 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 0.14 32 0.28 33 0.28 4 -0.36 44 0.37 45 0.15 46 0.15 47 0.15 48 0.5 49 0.15 5 -0.36 50 0.15 51 0.15 52 0.15 53 0.15 6 -0.73 7 0.33 8 -0.57 > 10 > 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 3 1 2 14 anion 3 7 8 17 cation 3 9 12 13 hydrophobe 5 7 8 16 17 18 rings 6 19 21 22 28 29 30 rings 6 20 23 24 25 26 27 rings > 33 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 02F8776200000006 > 114.1265 > 60.958 > 10190206 1 18194405712943226500 11007060 377 17983308302527079592 11135926 11 18260270775852347573 11545043 162 15626231221328965533 13782708 43 13973683983798044301 140371 6 17689708663093582972 14790565 3 18192161605253204109 14840074 17 18260547874521264517 14955137 171 18263354799427520234 15250474 111 18271799112958488791 15324884 4 17543309837244154482 19377110 9 18412539921043851369 21033648 29 14476956758368646961 23559900 14 18121773928969760813 244849 19 14565017769771250634 25147074 1 18342174449499163927 32027 91 15720215194274658569 3411729 13 17967824833855719288 404807 78 17608934523434258843 4340502 62 16660652881637601968 504579 68 18202278105157070373 5104073 3 17750524988036619353 513532 50 17561080319964963146 > 634.83 14.34 4.2 2.32 17.43 3.73 0.86 -7.75 -1.88 -4.8 -0.75 0.17 0.2 -4.44 > 1356.688 > 353.1 > 2 5 10 $$$$