58863824 -OEChem-03282416433D 62 65 0 0 0 0 0 0 0999 V2000 0.8404 -1.0983 -0.1389 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5542 -0.1401 -0.1123 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4271 -0.6541 -0.4315 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6523 -2.8691 0.1171 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5735 0.2427 1.0504 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7559 -0.2511 -0.7202 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2193 -4.6444 0.3672 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1472 0.3046 -0.4179 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9549 -1.9992 0.1548 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5550 0.4512 -1.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1324 -1.2330 0.7637 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4725 -1.5617 -0.1514 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8672 0.3235 -0.0995 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3675 0.8437 -1.2823 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6873 -1.1362 -0.4358 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9361 -3.2833 0.0959 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0049 -2.4539 -0.1769 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0121 4.0312 0.9731 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0932 3.2362 0.3225 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6770 1.3108 -1.2850 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9302 1.1253 -0.5028 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9194 1.8692 0.1062 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8426 0.7066 1.0093 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4354 1.2445 -0.1215 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2777 3.8594 -0.0702 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7114 4.0424 0.1477 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7157 3.5582 2.4089 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1148 1.7485 -0.8953 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2884 3.1157 -0.6793 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5848 -5.1206 0.3527 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1442 -5.5686 0.6533 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4470 0.7351 -1.1437 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0601 0.8798 0.5120 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6675 -2.7773 0.8720 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2648 -2.4983 -0.7716 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6018 -0.0410 -1.9815 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7403 1.5227 -1.1485 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8514 -0.8210 1.7408 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9561 -1.9393 0.9246 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7999 0.8862 -2.2053 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0404 -2.7674 -0.1967 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3395 5.0770 1.0517 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5484 -0.7040 -1.1669 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1079 1.7216 -2.1932 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9994 1.4139 0.4498 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3916 0.6321 1.9422 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4587 1.6016 -0.1008 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2616 3.0471 0.0782 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0271 4.7103 0.6043 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9005 4.3967 -0.8717 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3001 2.5450 2.4301 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6283 3.5596 3.0153 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9915 4.2246 2.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4296 4.9234 0.0906 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9110 1.1814 -1.3708 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2107 3.6009 -0.9851 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6380 -6.1911 0.5821 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0420 -4.9974 -0.6357 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1938 -4.6159 1.1113 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5112 -6.5820 0.8471 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5859 -5.2509 1.5408 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4516 -5.6307 -0.1934 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 1 12 1 0 0 0 0 2 10 1 0 0 0 0 2 11 1 0 0 0 0 2 13 1 0 0 0 0 3 12 2 0 0 0 0 3 15 1 0 0 0 0 4 12 1 0 0 0 0 4 16 2 0 0 0 0 5 13 1 0 0 0 0 5 23 2 0 0 0 0 6 15 1 0 0 0 0 6 21 1 0 0 0 0 6 43 1 0 0 0 0 7 16 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 10 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 11 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 13 14 2 0 0 0 0 14 20 1 0 0 0 0 14 40 1 0 0 0 0 15 17 2 0 0 0 0 16 17 1 0 0 0 0 17 41 1 0 0 0 0 18 19 1 0 0 0 0 18 26 1 0 0 0 0 18 27 1 0 0 0 0 18 42 1 0 0 0 0 19 22 2 0 0 0 0 19 25 1 0 0 0 0 20 24 2 0 0 0 0 20 44 1 0 0 0 0 21 22 1 0 0 0 0 21 28 2 0 0 0 0 22 45 1 0 0 0 0 23 24 1 0 0 0 0 23 46 1 0 0 0 0 24 47 1 0 0 0 0 25 29 2 0 0 0 0 25 54 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 28 29 1 0 0 0 0 28 55 1 0 0 0 0 29 56 1 0 0 0 0 30 57 1 0 0 0 0 30 58 1 0 0 0 0 30 59 1 0 0 0 0 31 60 1 0 0 0 0 31 61 1 0 0 0 0 31 62 1 0 0 0 0 M END > 58863824 > 1.2 > 1 51 104 52 76 27 88 69 107 81 26 68 79 64 57 12 50 109 32 25 48 74 6 53 61 84 45 43 108 47 80 102 5 62 56 54 82 34 75 19 44 99 111 31 83 110 35 98 78 21 70 87 41 39 8 29 95 91 33 42 55 14 13 16 73 18 11 59 106 58 93 60 37 101 38 24 72 17 100 28 89 92 7 97 46 67 86 105 9 36 71 94 10 65 2 15 63 77 23 90 22 40 49 103 20 96 30 66 85 4 3 > 39 1 -0.84 10 0.37 11 0.37 12 0.72 13 0.41 14 -0.15 15 0.41 16 0.41 17 -0.15 18 0.14 19 -0.14 2 -0.84 20 -0.15 21 0.1 22 -0.15 23 0.16 24 -0.15 25 -0.15 28 -0.15 29 -0.15 3 -0.62 30 0.37 31 0.37 4 -0.62 40 0.15 41 0.15 43 0.4 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.62 54 0.15 55 0.15 56 0.15 6 -0.6 7 -0.84 8 0.37 9 0.37 > 7.2 > 10 1 2 cation 1 5 acceptor 1 6 cation 1 6 donor 3 18 26 27 hydrophobe 4 1 3 4 12 cation 6 1 2 8 9 10 11 rings 6 19 21 22 25 28 29 rings 6 3 4 12 15 16 17 rings 6 5 13 14 20 23 24 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 038230D000000001 > 132.0857 > 50.747 > 10290309 65 18339373967513889595 10291535 26 18342177782024546560 10411042 1 17905327686721777327 10937287 8 18266179418354369323 11135609 187 18193833740034870133 11297750 10 17322664636903370095 12107183 9 18117263775987876842 12788726 201 18188766287877723147 13911987 19 18336252446008499501 14251757 5 18412826910410390784 14512766 119 18408325506229104236 14765038 42 17844822386478933585 14790565 3 18121220874652982430 14849402 71 17689719662452236323 14931854 50 18128807565415606245 14932702 115 18200039563507235256 15400415 2 18193837029209588164 15513586 35 17025459934532126956 15876981 60 18263084490516434254 15890870 6 18337106766306021301 15968369 153 17702936076277120496 16087824 20 18337389444670484527 16990350 14 17833832672979711908 19304144 158 17751074705665378285 19319366 153 18053091836272677117 20101258 96 18121504823889746723 21133410 221 17628886179653456968 22956985 138 17112692051701247051 23559900 14 17689427608986990715 23929065 36 18195512908426211418 3418910 222 17903645421341634508 4394409 98 18261388889237723605 4409770 3 18336266829753584107 44249763 50 17416945375245559604 469060 322 18267606670832145353 5219985 13 18266173942218248413 550186 7 18273219694486260358 6299153 45 18191019003167307866 6608658 132 18200013115013282493 6673363 416 17615426074897937788 6700243 42 17695386867746759950 7288768 16 18113903710906693579 7808743 9 18409727348503078904 9981440 41 18263648360173066265 > 603.1 14.88 7.42 1.17 30.23 7.27 -0.37 -11.34 2.37 -13.56 -2.51 0.41 -0.94 -0.37 > 1285.554 > 327.6 > 2 5 10 $$$$