16064038 -OEChem-05072406433D 81 85 0 1 0 0 0 0 0999 V2000 -2.5891 4.0370 1.6412 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.8787 -1.9731 2.7864 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.9196 0.1851 2.9971 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.4534 -0.8195 1.8280 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.9636 1.7727 -3.0555 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.0432 1.9491 -2.4655 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.4975 2.9388 -1.2994 F 0 0 0 0 0 0 0 0 0 0 0 0 6.6935 -1.0466 2.6294 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5181 -2.2511 -2.1567 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5288 0.9833 -0.2957 N 0 0 1 0 0 0 0 0 0 0 0 0 4.7938 0.0015 -0.3282 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1488 -1.6869 -0.4646 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4823 -1.5612 0.0630 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1486 -0.2508 0.4231 C 0 0 2 0 0 0 0 0 0 0 0 0 8.3847 -1.1649 0.3310 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8929 -0.9525 -0.1427 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8645 0.8047 -0.8743 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5253 -0.2064 0.0403 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5559 1.4307 -1.2889 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9145 0.1390 1.8986 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1321 1.3692 -0.7340 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4617 -0.3930 -0.2287 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5350 0.5802 0.1088 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2011 0.2010 0.2111 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8399 -1.1211 -0.0241 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8425 -2.0180 -0.3558 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2125 1.2016 0.5634 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6008 -2.6569 -1.0127 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1298 -2.1399 -1.0847 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4372 1.9489 -0.4191 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2339 -1.4342 1.3491 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0843 1.4121 1.9100 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6007 -1.5560 -0.6349 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6334 -3.9297 -0.1331 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0171 -3.1248 -2.4367 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3836 2.9066 -0.0551 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1443 1.7519 -1.8720 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0308 2.3700 2.2739 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7334 -0.4269 -1.4433 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3768 -1.6842 0.5170 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6803 3.1172 1.2914 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6421 0.5738 -1.0994 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2855 -0.6835 0.8606 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4182 0.4457 0.0525 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1143 -0.8200 2.0927 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7842 1.7813 -1.9634 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5865 -1.7582 1.2277 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2929 -1.8633 -0.5107 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5905 -1.7747 0.5175 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1140 -1.4044 -1.1188 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8174 0.3921 -1.8902 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4187 1.7475 -0.9073 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3757 -0.7059 -0.4329 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8739 0.2710 0.9638 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7829 2.4623 -1.5820 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6077 0.8162 -2.1978 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7866 0.6477 2.3254 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0467 0.7956 2.0209 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4523 1.7177 -1.5220 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0402 2.0509 0.1206 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5498 -0.7919 3.5567 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8137 1.6094 0.3119 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6313 -3.0670 -0.5418 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9536 -0.6189 1.2749 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5252 -1.2304 2.1573 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7169 -2.3538 1.6373 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4233 0.8536 2.6929 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5627 -4.4884 -0.3083 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5798 -3.8016 0.9437 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8073 -4.5993 -0.4045 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8793 -2.3526 -3.2021 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0695 -3.4343 -2.4657 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4160 -3.9852 -2.7575 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8982 3.4990 -0.8066 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9082 1.9613 -2.0888 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3866 0.7315 -2.1839 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7396 2.4253 -2.4990 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2598 2.5367 3.3223 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1166 -0.3101 -2.3299 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3019 -2.5539 1.1594 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1261 1.2263 0.3208 H 0 0 0 0 0 0 0 0 0 0 0 0 1 41 1 0 0 0 0 2 45 1 0 0 0 0 3 45 1 0 0 0 0 4 45 1 0 0 0 0 5 46 1 0 0 0 0 6 46 1 0 0 0 0 7 46 1 0 0 0 0 8 20 1 0 0 0 0 8 61 1 0 0 0 0 9 29 2 0 0 0 0 10 14 1 0 0 0 0 10 17 1 0 0 0 0 10 19 1 0 0 0 0 11 16 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 12 22 2 0 0 0 0 12 26 1 0 0 0 0 13 25 1 0 0 0 0 13 29 1 0 0 0 0 13 31 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 20 1 0 0 0 0 15 18 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 17 18 1 0 0 0 0 17 51 1 0 0 0 0 17 52 1 0 0 0 0 18 53 1 0 0 0 0 18 54 1 0 0 0 0 19 21 1 0 0 0 0 19 55 1 0 0 0 0 19 56 1 0 0 0 0 20 57 1 0 0 0 0 20 58 1 0 0 0 0 21 59 1 0 0 0 0 21 60 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 62 1 0 0 0 0 24 25 1 0 0 0 0 24 27 1 0 0 0 0 25 26 2 0 0 0 0 26 63 1 0 0 0 0 27 30 2 0 0 0 0 27 32 1 0 0 0 0 28 29 1 0 0 0 0 28 33 1 0 0 0 0 28 34 1 0 0 0 0 28 35 1 0 0 0 0 30 36 1 0 0 0 0 30 37 1 0 0 0 0 31 64 1 0 0 0 0 31 65 1 0 0 0 0 31 66 1 0 0 0 0 32 38 2 0 0 0 0 32 67 1 0 0 0 0 33 39 2 0 0 0 0 33 40 1 0 0 0 0 34 68 1 0 0 0 0 34 69 1 0 0 0 0 34 70 1 0 0 0 0 35 71 1 0 0 0 0 35 72 1 0 0 0 0 35 73 1 0 0 0 0 36 41 2 0 0 0 0 36 74 1 0 0 0 0 37 75 1 0 0 0 0 37 76 1 0 0 0 0 37 77 1 0 0 0 0 38 41 1 0 0 0 0 38 78 1 0 0 0 0 39 42 1 0 0 0 0 39 79 1 0 0 0 0 40 43 2 0 0 0 0 40 80 1 0 0 0 0 42 44 2 0 0 0 0 42 46 1 0 0 0 0 43 44 1 0 0 0 0 43 45 1 0 0 0 0 44 81 1 0 0 0 0 M END > 16064038 > 1.2 > 1 33 24 21 26 4 12 30 28 13 9 17 5 15 11 3 32 25 2 20 14 29 19 7 16 31 22 23 18 10 27 6 8 > 49 1 -0.19 10 -0.81 11 -0.84 12 -0.62 13 -0.48 14 0.27 16 0.37 17 0.27 19 0.27 2 -0.34 20 0.28 21 0.37 22 0.41 23 -0.15 25 0.12 26 0.16 28 0.2 29 0.57 3 -0.34 30 -0.14 31 0.3 32 -0.15 33 -0.14 36 -0.15 37 0.14 38 -0.15 39 -0.15 4 -0.34 40 -0.15 41 0.19 42 -0.14 43 -0.14 44 -0.15 45 1.16 46 1.16 5 -0.34 6 -0.34 61 0.4 62 0.15 63 0.15 67 0.15 7 -0.34 74 0.15 78 0.15 79 0.15 8 -0.68 80 0.15 81 0.15 9 -0.57 > 10.4 > 11 1 10 cation 1 8 acceptor 1 8 donor 1 9 acceptor 3 11 12 22 cation 3 28 34 35 hydrophobe 5 10 14 15 17 18 rings 6 10 11 14 16 19 21 rings 6 12 22 23 24 25 26 rings 6 27 30 32 36 38 41 rings 6 33 39 40 42 43 44 rings > 46 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 00F51E2600000001 > 171.1977 > 55.911 > 10165383 225 18411417303066853791 10290309 65 18339364063345925887 10462385 53 16702021950892785396 11135926 11 18059858354973203494 12082328 90 17240479208973871658 12104220 1 17846502521296035664 12788726 201 17916858011225410841 13692115 27 17984413315717986887 13811026 1 18040716948143456302 13911987 19 18271233938259162959 14028597 1 18040713654220500442 14040222 275 16486977345520209768 14068700 675 18271240642582110668 14294032 229 18201451237910969216 14856354 85 18131069376443922719 15183329 4 17604414289667179718 15274700 242 18339083674905452259 15276724 80 18130791140173083462 15328829 1 18260825991308075736 20766409 102 18196659712493375364 21223535 225 16988847155004406281 21792961 116 18334855000376807179 504579 68 18260842518780100468 6009941 240 17386001746173916543 7226269 152 18342172276024321926 > 864.08 22.37 3.66 2.46 45.47 0.37 0.38 -0.89 3.6 -5.19 -0.48 -4.01 0.55 0.25 > 1884.158 > 474.3 > 2 5 10 $$$$