658123 -OEChem-05092415293D 53 55 0 1 0 0 0 0 0999 V2000 -1.3986 -2.1012 0.0064 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2469 1.0468 -0.3366 N 0 0 2 0 0 0 0 0 0 0 0 0 0.3633 -0.5806 -0.0274 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1668 0.9453 -0.0488 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8341 4.2131 -0.0271 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6271 -2.8734 1.2253 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6766 -2.8899 -1.1916 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9246 0.2228 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3622 -4.1188 0.7351 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8093 -4.3172 -0.6654 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9721 -0.7907 -0.0113 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4650 1.5453 0.0242 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3969 -0.0908 0.0592 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4475 2.6863 0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8636 2.2524 0.4097 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0920 1.7935 -0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7687 0.7078 -0.0245 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6576 0.7281 -0.1194 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1255 -0.1100 -0.0731 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5455 0.4480 -0.0315 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4208 3.1332 -0.0158 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6121 -0.6515 -0.0078 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0202 -0.0564 0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0828 -1.1421 0.0865 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2252 -2.3267 1.9611 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6661 -3.1418 1.6782 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8659 -2.8183 -1.9245 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6081 -2.5661 -1.6660 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2005 -4.9833 1.3847 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4401 -3.9222 0.6859 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4534 -4.9373 -1.2949 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8216 -4.7911 -0.6129 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6367 -0.4097 1.0823 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6330 -0.9142 -0.6206 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4688 3.1145 -0.9968 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1351 3.4730 0.7102 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5485 3.0792 0.1843 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9165 2.0731 1.4923 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2941 1.5504 -0.4648 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 -0.1561 -0.6985 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8826 0.5385 0.9363 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4625 1.8464 -0.4096 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9785 -0.7718 0.7893 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0004 -0.7141 -0.9800 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6607 1.0854 0.8547 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7084 1.0954 -0.9029 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5006 -1.2909 -0.8918 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4610 -1.2872 0.8730 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1282 0.6021 0.8918 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1843 0.5567 -0.8716 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0813 -0.6944 0.1055 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9666 -1.7518 0.9882 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0226 -1.8017 -0.7850 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 1 11 1 0 0 0 0 2 13 1 0 0 0 0 2 15 1 0 0 0 0 2 18 1 0 0 0 0 3 11 2 0 0 0 0 3 17 1 0 0 0 0 4 17 1 0 0 0 0 4 19 1 0 0 0 0 4 42 1 0 0 0 0 5 21 3 0 0 0 0 6 9 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 10 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 11 1 0 0 0 0 8 12 2 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 12 14 1 0 0 0 0 12 16 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 15 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 17 2 0 0 0 0 16 21 1 0 0 0 0 18 39 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 43 1 0 0 0 0 19 44 1 0 0 0 0 20 22 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 22 23 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 23 24 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 M END > 658123 > 0.8 > 1 23 14 24 10 20 7 21 17 8 18 15 28 11 5 9 27 25 6 22 2 19 3 4 26 13 16 12 > 19 1 -0.84 11 0.41 12 -0.14 13 0.41 14 0.14 15 0.27 16 0.07 17 0.41 18 0.27 19 0.37 2 -0.81 21 0.48 3 -0.62 4 -0.87 42 0.4 5 -0.56 6 0.37 7 0.37 8 -0.14 > 7.8 > 9 1 2 cation 1 24 hydrophobe 1 4 cation 1 4 donor 1 5 acceptor 3 1 3 11 cation 5 1 6 7 9 10 rings 6 2 8 12 13 14 15 rings 6 3 8 11 12 16 17 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 000A0ACB00000001 > 75.8338 > 45.693 > 10050765 1 18266460004521133316 10119406 146 18338803299836663854 10411042 1 18050287265019815115 10906281 52 18200613435261251108 1100329 8 18337953493095660281 11524674 6 17489582338791530214 11578080 2 17128732706890355017 12035758 1 18269296645710005363 12616971 3 17240488022758356030 12643181 29 18410571774272455066 12788726 201 18262513681374481568 13140716 1 18195815299972495433 13911987 19 18190726549574265549 14790565 3 18338524023508746481 14844126 61 18410292553652655594 14866123 147 18409731798163843347 15042514 8 18337393854604196195 15131766 46 15649336457422350238 15927050 60 18339641135859883959 17492 89 18050285074696744306 18681886 176 18410283719094727793 19591789 44 18266740178027391999 20028762 73 18201438117181440799 21267235 1 18409453574218613841 21478907 32 18051131694597978463 23402539 116 18272081673807616348 23558518 356 17900258916420431521 23559900 14 18341324604663702720 283562 15 18126003767424740049 3178227 256 18336561456115327929 335352 9 18410572894641611293 3383291 50 18411139142987770435 4073 2 18409448112243878066 484989 97 18263358269877555511 5104073 3 18270680982837122840 5364581 5 18127674141200568256 5486654 36 18189057654105561242 559249 180 18408602569788922454 59755656 215 18340209579882871118 59755656 520 18336540538674997878 6138700 20 18410855413015578821 6669772 16 18199188390929975255 70251023 43 17907009934668544882 9709674 26 18196648725296411133 > 469 12.98 5.08 0.78 33.9 3.02 -0.02 1.49 -0.22 -5.5 -0.05 -0.34 0.54 -0.04 > 972.057 > 264.4 > 2 5 10 $$$$