4113349 -OEChem-05211303293D 55 58 0 1 0 0 0 0 0999 V2000 -4.4232 -0.3922 -0.2234 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7452 2.0042 0.2018 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0166 2.9871 -2.2933 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2866 -2.8461 -1.1292 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5292 -2.3190 -1.1664 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3517 1.4571 0.8210 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7172 3.0847 2.6812 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7369 0.1854 0.8541 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0798 -0.9997 0.0297 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7406 0.9269 0.0229 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3851 -2.0994 -0.4154 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9890 1.0311 1.1219 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3773 -1.2087 -0.4511 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5529 1.1243 0.5015 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2134 0.7286 0.6024 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1086 1.4190 -1.2276 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0131 -2.5039 -0.2391 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4827 1.8169 -0.2740 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1789 2.1115 -2.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1169 2.3104 -1.5264 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2621 1.0054 1.0792 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3459 -3.2991 0.8502 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9585 -2.1006 -1.1562 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8390 2.1660 1.9835 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7760 0.9548 0.9292 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3965 -0.1081 1.8314 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6737 -3.6901 1.0222 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2863 -2.4917 -0.9842 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6439 -3.2865 0.1050 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9035 -0.1848 1.6469 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8089 2.2166 -3.1950 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3148 -0.1481 1.8107 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8000 0.7541 1.4923 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1103 1.2875 -1.6272 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1263 -3.7239 -1.6077 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4710 2.4947 -2.9771 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8667 0.0112 0.8371 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9960 1.2634 2.1108 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3981 -3.6213 1.5751 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6973 -1.4815 -2.0112 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1986 1.9414 1.1565 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0281 0.7556 -0.1202 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3366 2.2881 1.3977 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2159 1.1512 0.3921 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9591 -1.0884 1.6089 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1717 0.1167 2.8804 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9525 -4.3078 1.8708 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0422 -2.1752 -1.6969 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6783 -3.5890 0.2399 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1597 -0.4429 0.6143 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3776 0.7713 1.8903 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3272 -0.9511 2.3036 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1724 1.7112 -3.9283 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4094 1.4819 -2.6492 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4829 2.8952 -3.7248 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 15 1 0 0 0 0 2 18 1 0 0 0 0 2 21 1 0 0 0 0 3 20 1 0 0 0 0 3 31 1 0 0 0 0 4 5 1 0 0 0 0 4 11 1 0 0 0 0 4 35 1 0 0 0 0 5 13 2 0 0 0 0 6 15 1 0 0 0 0 6 43 1 0 0 0 0 6 44 1 0 0 0 0 7 24 3 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 8 32 1 0 0 0 0 9 11 2 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 12 15 2 0 0 0 0 12 24 1 0 0 0 0 14 18 1 0 0 0 0 14 33 1 0 0 0 0 16 19 2 0 0 0 0 16 34 1 0 0 0 0 17 22 2 0 0 0 0 17 23 1 0 0 0 0 18 20 2 0 0 0 0 19 20 1 0 0 0 0 19 36 1 0 0 0 0 21 25 1 0 0 0 0 21 37 1 0 0 0 0 21 38 1 0 0 0 0 22 27 1 0 0 0 0 22 39 1 0 0 0 0 23 28 2 0 0 0 0 23 40 1 0 0 0 0 25 26 1 0 0 0 0 25 41 1 0 0 0 0 25 42 1 0 0 0 0 26 30 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 27 29 2 0 0 0 0 27 47 1 0 0 0 0 28 29 1 0 0 0 0 28 48 1 0 0 0 0 29 49 1 0 0 0 0 30 50 1 0 0 0 0 30 51 1 0 0 0 0 30 52 1 0 0 0 0 31 53 1 0 0 0 0 31 54 1 0 0 0 0 31 55 1 0 0 0 0 M END > 4113349 > 1 > 1 14 21 18 28 11 7 4 16 15 26 29 27 24 2 20 6 5 25 23 9 12 22 30 8 10 13 19 17 3 > 39 1 -0.14 10 -0.14 11 -0.2 12 -0.07 13 0.35 14 -0.15 15 0.18 16 -0.15 17 0.05 18 0.08 19 -0.15 2 -0.36 20 0.08 21 0.28 22 -0.15 23 -0.15 24 0.49 27 -0.15 28 -0.15 29 -0.15 3 -0.36 31 0.28 33 0.15 34 0.15 35 0.27 36 0.15 39 0.15 4 0.3 40 0.15 43 0.4 44 0.4 47 0.15 48 0.15 49 0.15 5 -0.71 6 -0.9 7 -0.56 8 0.46 9 -0.18 > 7.4 > 11 1 2 acceptor 1 3 acceptor 1 30 hydrophobe 1 4 donor 1 6 cation 1 6 donor 1 7 acceptor 5 4 5 9 11 13 rings 6 1 8 9 12 13 15 rings 6 10 14 16 18 19 20 rings 6 17 22 23 27 28 29 rings > 31 > 0 > 1 > 0 > 0 > 0 > 1 > 4 > 003EC3C500000001 > 89.2152 > 55.943 > 11513181 2 17703786986011511382 11578080 2 17972585598496350069 11582403 64 16630513008414074992 12422481 6 18338220575805722010 12788726 201 17692831684064032685 13140716 1 18265051508101996041 133893 2 18118711866912871581 14178342 30 18343025492852742192 14840074 17 18113613504683326832 15420108 30 18201145581756821775 15840311 113 17843129104575897225 16112460 7 18338789135461354656 16120349 306 18337374024861400298 1813 80 17822861874969889996 20691752 17 18187645777911814514 22182313 1 17971181543749195109 23419403 2 17899408684826443021 23559900 14 17702126822258967924 3493558 16 17702669835195493978 392239 28 18193548962069527546 469060 322 18041545984865519902 513202 73 17606097517473048434 57527585 103 17823148967600846371 7064713 232 18342730849806833216 90316 7 17468489114292471267 > 600.43 9.44 4.63 2.28 7.34 2.66 0.6 -1.88 -6.01 1.07 1.02 1.07 -2.23 -2.65 > 1310.671 > 326 > 2 5 10 $$$$