67195899 -OEChem-03282412553D 67 70 0 1 0 0 0 0 0999 V2000 -6.5076 0.0167 2.2778 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.8014 2.0806 -2.4078 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.3772 0.6049 -2.3740 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0004 -2.3421 1.8192 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6738 -2.2068 -1.6490 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6170 0.1839 0.0126 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9492 -1.4725 0.0644 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7472 -1.2201 0.4482 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7611 -0.7107 0.2413 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9838 0.1730 -0.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4492 1.1840 -1.0760 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0365 1.4629 -0.5692 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8411 -1.2089 1.6808 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2849 -0.1641 0.1207 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3711 0.8650 0.2819 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0262 0.5295 0.3922 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6417 -0.8057 0.3389 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8081 -2.3876 -0.5427 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6328 -1.7599 0.1751 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3180 -1.9307 -0.6270 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0509 1.5891 0.5614 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7823 -1.2132 -0.3795 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1845 -3.0544 -1.8970 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9204 -3.5105 0.5165 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4811 -0.8759 1.6734 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5511 2.1962 -0.5405 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2827 1.9989 1.8523 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8427 -0.2172 -1.3541 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6068 -1.1411 0.7433 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4868 3.2134 -0.3517 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2187 1.7830 -1.9385 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2184 3.0162 2.0411 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4916 -0.0730 0.8916 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7276 0.8509 -1.2059 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8205 3.6234 0.9392 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5519 0.9230 -0.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7120 -1.5464 -0.4685 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8092 -0.4267 -0.4725 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3298 0.6966 0.8239 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0657 2.0855 -1.1343 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0543 2.2307 0.2126 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3832 1.7793 -1.3904 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5276 -0.4434 2.3985 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8597 -1.5291 1.9242 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9954 1.2714 -2.9702 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6720 1.9067 0.3416 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0711 -2.6406 2.7419 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4017 -2.8202 0.1366 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6005 -3.9695 -2.0583 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2447 -3.3359 -1.9244 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9918 -2.4112 -2.7631 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1074 -4.2364 0.3878 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9071 -3.2195 1.5623 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8605 -4.0631 0.3857 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0136 -1.7163 2.0908 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7734 -0.5856 2.4559 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1692 -0.0536 1.4751 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1874 1.5512 2.7248 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1905 -0.2506 -2.2230 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5922 -1.9018 1.5163 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9657 3.6981 -1.1982 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7774 2.3693 -2.6768 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4760 0.7329 -2.1066 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8448 1.9377 -2.1475 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4758 3.3377 3.0461 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5490 4.4153 1.0863 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2413 1.7565 0.0330 H 0 0 0 0 0 0 0 0 0 0 0 0 1 33 1 0 0 0 0 2 34 1 0 0 0 0 3 11 1 0 0 0 0 3 45 1 0 0 0 0 4 13 1 0 0 0 0 4 47 1 0 0 0 0 5 20 2 0 0 0 0 6 9 1 0 0 0 0 6 12 1 0 0 0 0 6 14 1 0 0 0 0 7 14 2 0 0 0 0 7 19 1 0 0 0 0 8 17 1 0 0 0 0 8 20 1 0 0 0 0 8 25 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 37 1 0 0 0 0 10 11 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 12 1 0 0 0 0 11 40 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 46 1 0 0 0 0 16 17 1 0 0 0 0 16 21 1 0 0 0 0 17 19 2 0 0 0 0 18 20 1 0 0 0 0 18 22 1 0 0 0 0 18 23 1 0 0 0 0 18 24 1 0 0 0 0 19 48 1 0 0 0 0 21 26 1 0 0 0 0 21 27 2 0 0 0 0 22 28 2 0 0 0 0 22 29 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 25 55 1 0 0 0 0 25 56 1 0 0 0 0 25 57 1 0 0 0 0 26 30 2 0 0 0 0 26 31 1 0 0 0 0 27 32 1 0 0 0 0 27 58 1 0 0 0 0 28 34 1 0 0 0 0 28 59 1 0 0 0 0 29 33 2 0 0 0 0 29 60 1 0 0 0 0 30 35 1 0 0 0 0 30 61 1 0 0 0 0 31 62 1 0 0 0 0 31 63 1 0 0 0 0 31 64 1 0 0 0 0 32 35 2 0 0 0 0 32 65 1 0 0 0 0 33 36 1 0 0 0 0 34 36 2 0 0 0 0 35 66 1 0 0 0 0 36 67 1 0 0 0 0 M END > 67195899 > 1 > 1 71 16 37 51 45 18 56 73 67 74 95 97 22 68 89 43 44 29 13 66 90 83 36 4 98 75 94 21 53 41 38 63 70 35 48 78 76 91 80 96 99 27 57 28 65 24 34 86 10 40 69 79 61 23 20 30 32 15 11 39 14 88 55 26 46 59 87 92 58 2 17 77 47 19 85 49 50 72 9 62 8 60 84 7 54 42 93 64 31 52 33 82 12 6 5 81 3 25 > 42 1 -0.18 11 0.28 12 0.37 13 0.28 14 0.41 15 -0.15 17 0.12 18 0.2 19 0.16 2 -0.18 20 0.57 22 -0.14 25 0.3 26 -0.14 27 -0.15 28 -0.15 29 -0.15 3 -0.68 30 -0.15 31 0.14 32 -0.15 33 0.18 34 0.18 35 -0.15 36 -0.15 4 -0.68 45 0.4 46 0.15 47 0.4 48 0.15 5 -0.57 58 0.15 59 0.15 6 -0.84 60 0.15 61 0.15 65 0.15 66 0.15 67 0.15 7 -0.62 8 -0.48 9 0.37 > 8 > 11 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 3 18 23 24 hydrophobe 3 6 7 14 cation 5 6 9 10 11 12 rings 6 21 26 27 30 32 35 rings 6 22 28 29 33 34 36 rings 6 7 14 15 16 17 19 rings > 36 > 2 > 0 > 0 > 0 > 0 > 1 > 1 > 040153FB00000001 > 154.9 > 55.821 > 10165383 225 18408886227346965095 10290309 65 18335984160570782511 10906281 52 18272100369932163371 11135926 11 18272369746065298054 11505856 67 17559421105280147488 12156800 1 16331943770714879085 12788726 201 18342453703808926050 13726171 33 17896315823269774589 13782708 43 13768189576971535504 13911987 19 18341322307008543837 14068700 675 18341047514632329780 14294032 229 18198359385222631480 14840074 17 18340216244701131219 14856354 85 18343022233030548503 14955137 171 18125450949441016675 15183329 4 18343299283932513334 15274700 242 18263083210890467225 15276724 80 18410576193018381708 15328829 1 18114759191372841612 18603816 31 15697997405882733020 19958102 18 18270683052573535414 21304303 64 17241052122977178868 21792964 463 17313402106047484220 21796203 349 18122941787030051209 21814621 53 16878500133585979730 23559900 14 17346034588698656762 25147074 1 18261957350271364762 2818148 4 17754468064587766055 350125 39 18411980269904959568 469060 322 17168719526620764109 504579 68 18114194021406397486 6009941 240 17095520661272578755 7226269 152 18412541003032445475 7237137 82 18409166623643702868 77296 10 17604425172575802112 > 712.05 15.52 3.75 2.06 18.24 0.39 -0.17 -1.22 -0.51 -3.09 0.04 -1.32 0.5 -1.26 > 1520.047 > 398.5 > 2 5 10 $$$$