19009708 -OEChem-05142403303D 52 55 0 0 0 0 0 0 0999 V2000 6.3161 2.4820 -0.9440 F 0 0 0 0 0 0 0 0 0 0 0 0 7.7148 1.1421 0.0318 F 0 0 0 0 0 0 0 0 0 0 0 0 6.2709 2.2541 1.2182 F 0 0 0 0 0 0 0 0 0 0 0 0 1.8790 0.0353 -0.1563 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1276 0.7821 -0.0527 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9396 -0.8011 -0.1838 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0711 -1.9447 0.9250 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1259 -1.7481 -1.3303 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5151 -2.9756 0.2731 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5257 -2.9018 -1.0651 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7086 -2.7015 -0.4154 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6604 -1.5671 -0.2904 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3373 1.3711 -0.0319 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1535 1.3421 -0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2345 -0.2438 -0.1658 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3133 -3.2888 0.9490 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9421 1.2873 0.0545 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3885 1.2597 0.0838 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8244 1.2272 1.2156 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8769 1.4296 -1.1912 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2188 1.1997 1.2438 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2712 1.4023 -1.1631 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0230 -1.7850 -0.2930 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1041 0.0628 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3122 -4.4253 0.8155 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0759 2.4702 0.2003 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4300 0.4401 -0.0687 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4985 0.0765 0.0313 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4704 2.4839 0.2321 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4360 -1.2073 -0.1221 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1818 1.2871 0.1476 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4127 1.5547 0.0544 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1730 -3.4938 -1.0188 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8172 -2.4151 -0.9864 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6788 1.9949 -0.8680 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7139 1.8488 0.8819 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2063 -3.6570 1.4689 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8795 -2.5078 1.5851 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2631 -0.7198 0.1258 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2723 1.1557 2.1490 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3660 1.5172 -2.1464 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7259 1.1087 2.2015 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8199 1.4705 -2.0996 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4391 -2.7834 -0.3836 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3897 -4.0796 0.3380 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7253 -5.2422 0.2155 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0558 -4.8233 1.8023 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5397 3.4143 0.2676 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0698 -0.8468 -0.0338 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0025 3.4264 0.3227 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2675 1.2979 0.1723 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1090 -3.7651 0.7638 H 0 0 0 0 0 0 0 0 0 0 0 0 1 32 1 0 0 0 0 2 32 1 0 0 0 0 3 32 1 0 0 0 0 4 13 1 0 0 0 0 4 15 1 0 0 0 0 4 39 1 0 0 0 0 5 15 2 0 0 0 0 5 27 1 0 0 0 0 6 23 1 0 0 0 0 6 27 2 0 0 0 0 7 9 1 0 0 0 0 7 30 2 0 0 0 0 8 10 2 0 0 0 0 8 30 1 0 0 0 0 9 10 1 0 0 0 0 9 52 1 0 0 0 0 11 12 1 0 0 0 0 11 16 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 15 1 0 0 0 0 12 23 2 0 0 0 0 13 14 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 19 2 0 0 0 0 14 20 1 0 0 0 0 16 25 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 18 1 0 0 0 0 17 21 2 0 0 0 0 17 22 1 0 0 0 0 18 24 1 0 0 0 0 18 26 2 0 0 0 0 19 21 1 0 0 0 0 19 40 1 0 0 0 0 20 22 2 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 24 28 2 0 0 0 0 24 30 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 26 29 1 0 0 0 0 26 48 1 0 0 0 0 27 32 1 0 0 0 0 28 31 1 0 0 0 0 28 49 1 0 0 0 0 29 31 2 0 0 0 0 29 50 1 0 0 0 0 31 51 1 0 0 0 0 M END > 19009708 > 1 > 1 51 22 45 26 47 32 35 41 37 19 29 4 28 48 6 43 36 40 17 10 39 44 16 2 3 25 5 50 31 9 52 8 13 14 49 46 27 42 30 38 12 20 18 23 15 34 21 24 11 7 33 > 39 1 -0.34 10 -0.42 11 0.14 12 -0.14 13 0.51 14 -0.14 15 0.41 19 -0.15 2 -0.34 20 -0.15 21 -0.15 22 -0.15 23 0.16 24 0.05 26 -0.15 27 0.48 28 -0.15 29 -0.15 3 -0.34 30 0.46 31 -0.15 32 1.16 39 0.4 4 -0.87 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 48 0.15 49 0.15 5 -0.62 50 0.15 51 0.15 52 0.27 6 -0.62 7 -0.71 8 -0.23 9 0.57 > 8 > 9 1 25 hydrophobe 1 4 donor 3 4 5 15 cation 3 5 6 27 cation 3 7 8 30 cation 5 7 8 9 10 30 rings 6 14 17 19 20 21 22 rings 6 18 24 26 28 29 31 rings 6 5 6 12 15 23 27 rings > 32 > 0 > 0 > 0 > 0 > 0 > 1 > 6 > 012210AC00000001 > 83.1643 > 45.803 > 10835480 77 18412260610393463121 11135926 11 18335410249464708982 11315181 36 17632580457471501241 11524674 6 17561359561611532063 11719270 70 18409164399098218978 12596602 18 18059857242354711536 12788726 201 17487898913305967657 1361 2 18334860511220852696 13631057 29 18270396221514312207 14394314 77 18339646647014607129 15001296 14 18335419006798030539 15183329 4 18335980857993399025 15400415 2 18410575037724510705 15849732 13 18040721334334123021 16110190 28 18411699872484745607 16993438 75 18043540609984650874 19315958 150 18339647746272591965 20511986 3 18336540538970143415 23516275 137 17702407090128569271 23559900 14 18342450487163978969 249057 3 18408886257127776789 3383291 50 18114188579593799803 4073 2 18335144210489313562 4325135 7 18408887347758890868 437795 51 17703504523682361136 463206 1 18334018276397182483 4874694 18 18411973650637468357 5265222 85 18343301462150650329 7226269 152 17917714557482161097 99344 41 18409166619464714776 > 601.86 19.68 4.06 1.01 8.72 4.33 0 -9.57 -0.08 1.57 -0.49 -0.23 0.05 -0.6 > 1313.612 > 329.3 > 2 5 10 $$$$