5805343 -OEChem-05072409463D 46 48 0 0 0 0 0 0 0999 V2000 2.9648 0.7092 1.1530 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0702 4.6349 -1.1749 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0352 3.9232 0.7519 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5344 -1.1606 -0.5707 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0308 -0.9492 0.2174 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5404 -0.9839 0.1756 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5503 -0.0474 0.2658 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0406 1.3295 0.5519 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7681 -1.0469 0.0988 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2988 -1.0803 0.0581 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8169 -1.2721 1.3329 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8698 -0.7274 -1.0203 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6704 -2.0143 -0.6933 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5974 0.4411 -0.1272 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9725 -0.2697 0.1848 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4229 -1.3037 1.2943 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4759 -0.7591 -1.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2788 2.3556 -0.5350 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3382 -0.1207 0.5222 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9079 -1.0899 -0.3891 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6984 0.0721 0.8128 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8754 -1.8934 -1.0307 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3495 3.6968 -0.2374 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6351 -0.7365 0.1640 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2312 -1.7071 -0.7461 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3622 -1.1752 1.2402 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3219 1.6889 1.5241 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1281 1.2978 0.6802 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0944 -2.0743 -0.1526 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3234 -1.4741 2.2730 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4131 -0.5004 -1.9335 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4598 -1.8280 -1.7520 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7585 -2.0241 -0.5666 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2942 -3.0134 -0.4471 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1683 1.2089 0.5262 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6847 0.4560 0.0055 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3842 0.7251 -1.1634 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8706 -1.5293 2.2028 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9649 -0.5569 -1.9967 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1132 2.0095 -1.4985 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3576 2.5117 -0.6313 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0210 0.8279 1.5222 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5708 -2.6546 -1.7434 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6931 -0.6036 0.3747 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9741 -2.3266 -1.2410 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4827 5.4993 -0.9626 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 19 1 0 0 0 0 2 23 1 0 0 0 0 2 46 1 0 0 0 0 3 23 2 0 0 0 0 4 15 2 0 0 0 0 4 20 1 0 0 0 0 5 6 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 5 26 1 0 0 0 0 6 11 2 0 0 0 0 6 12 1 0 0 0 0 7 8 1 0 0 0 0 7 10 2 0 0 0 0 7 15 1 0 0 0 0 8 18 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 10 1 0 0 0 0 9 16 2 0 0 0 0 9 17 1 0 0 0 0 10 29 1 0 0 0 0 11 16 1 0 0 0 0 11 30 1 0 0 0 0 12 17 2 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 18 23 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 20 22 2 0 0 0 0 21 24 1 0 0 0 0 21 42 1 0 0 0 0 22 25 1 0 0 0 0 22 43 1 0 0 0 0 24 25 2 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 M END > 5805343 > 0.8 > 1 19 4 16 24 20 8 21 18 3 12 10 25 23 17 7 9 22 2 26 6 5 15 11 13 14 > 33 1 -0.08 10 -0.18 11 -0.15 12 -0.15 15 0.33 16 -0.15 17 -0.15 18 0.06 19 0.04 2 -0.65 20 0.23 21 -0.15 22 -0.15 23 0.66 24 -0.15 25 -0.15 29 0.15 3 -0.57 30 0.15 31 0.15 38 0.15 39 0.15 4 -0.57 42 0.15 43 0.15 44 0.15 45 0.15 46 0.5 5 0.14 6 -0.14 7 -0.09 8 0.14 9 0.03 > 6 > 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 3 2 3 23 anion 3 5 13 14 hydrophobe 5 1 4 15 19 20 rings 6 19 20 21 22 24 25 rings 6 6 9 11 12 16 17 rings > 25 > 0 > 0 > 1 > 0 > 0 > 1 > 1 > 0058951F00000001 > 63.102 > 40.728 > 10366900 7 17458335373845059035 10688039 33 18409730647328359404 10940486 97 17986669474928272055 11578080 2 14780701359236254156 11646440 116 18335147500587483579 12107183 9 15980636632343234458 12166972 35 18129943498570838659 12236239 1 17346882260503238419 12516196 113 18409728482232364431 12788726 201 18115019702112760800 13383665 225 18265918903525328900 13533116 47 15769781221668450870 13540713 4 17985821537674538738 13583140 156 14620507853418104226 13590594 115 18408327683677412865 13673619 4 18059579066603655994 13685833 64 18272934937822874987 14294032 229 18046916969907412220 14347332 77 18265048034154487706 14508225 48 18409167697016605884 14556957 393 18042427788764167716 14840074 17 18060421335080709558 14955137 171 18338519750121080427 15021287 119 18342457093292795135 15081414 286 18338509875675327441 15131766 46 16126376070113514880 15183329 4 16660361480696207143 15198563 99 18263082132643510836 15849732 13 18060418032419702727 16087824 20 18193276296451003429 17357779 13 18341037563018719796 17980427 23 17560817523827773833 18006028 8 18408603673278707646 1813 80 18200328683229294388 18365409 1 18119526532089509517 18681886 176 18270391806778834883 19141452 34 17917425466721468990 19301676 85 16396914861134231374 20238998 120 18413669114737591840 21033648 29 17917415541542113107 21049683 118 8645918876824036436 21236236 1 18271528585251970465 21285901 2 18272940384199700206 21304303 172 18271250430649359809 21365058 113 18187932823925150469 21641784 216 18262818297682748260 23175994 123 18334860549759305811 23557571 272 18336263457993026452 23559900 14 18267298923582682659 23569943 247 18268430131595278507 23845131 108 17478055951685957121 266924 87 18191584147026629794 283562 15 18336266726209983218 3004659 81 17967534588544961350 3103668 31 18188767224623724941 314173 85 18410299107497831946 4073 2 18269834375415588882 4340502 62 13758080696872090478 437815 12 18335419088965950109 5104073 3 18129093421828132106 513202 73 18268719298741546398 5758199 1 8646773309302247767 5969126 39 18340484482942199924 59755656 215 18334013869671514266 6004065 56 18339640169533894755 9971528 1 18341890848450383889 > 501.62 16.34 3.48 1.14 1.54 6.72 -0.07 -12.12 1.14 0.64 0.97 0.1 -0.04 0.85 > 1065.748 > 281 > 2 5 10 $$$$