REMARK Name = BDB058366 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.129 -1.522 2.126 0.00 0.00 +0.169 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 2.416 -0.554 0.263 0.00 0.00 -0.302 N ATOM 3 H LIG 1 1.952 0.297 0.585 0.00 0.00 +0.150 HD ATOM 4 C LIG 1 2.014 -1.732 0.875 0.00 0.00 +0.234 C ATOM 5 O LIG 1 2.252 -2.840 0.408 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 2.935 -0.535 -1.115 0.00 0.00 +0.160 C BRANCH 6 7 ATOM 7 C LIG 1 4.290 0.199 -1.234 0.00 0.00 +0.238 C ATOM 8 N LIG 1 5.075 0.036 -0.105 0.00 0.00 -0.284 N ATOM 9 H LIG 1 4.630 -0.451 0.660 0.00 0.00 +0.155 HD ATOM 10 O LIG 1 4.631 0.751 -2.275 0.00 0.00 -0.273 OA BRANCH 8 11 ATOM 11 C LIG 1 6.426 0.395 0.066 0.00 0.00 +0.034 A ATOM 12 C LIG 1 7.225 0.922 -0.949 0.00 0.00 +0.027 A ATOM 13 C LIG 1 8.578 1.212 -0.722 0.00 0.00 +0.048 A ATOM 14 C LIG 1 9.146 0.977 0.531 0.00 0.00 +0.130 A ATOM 15 C LIG 1 8.345 0.477 1.555 0.00 0.00 +0.048 A ATOM 16 C LIG 1 6.997 0.179 1.325 0.00 0.00 +0.027 A BRANCH 14 17 ATOM 17 O LIG 1 10.446 1.213 0.874 0.00 0.00 -0.406 OA BRANCH 17 18 ATOM 18 C LIG 1 11.394 1.152 -0.184 0.00 0.00 +0.575 C ATOM 19 F LIG 1 12.636 1.126 0.350 0.00 0.00 -0.133 F ATOM 20 F LIG 1 11.303 2.237 -0.979 0.00 0.00 -0.133 F ATOM 21 F LIG 1 11.235 0.032 -0.921 0.00 0.00 -0.133 F ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 8 11 ENDBRANCH 6 7 BRANCH 6 22 ATOM 22 C LIG 1 1.877 -0.015 -2.094 0.00 0.00 +0.043 C BRANCH 22 23 ATOM 23 C LIG 1 1.619 1.490 -2.024 0.00 0.00 +0.123 C BRANCH 23 25 ATOM 24 O LIG 1 -0.129 1.927 -3.630 0.00 0.00 -0.251 OA ATOM 25 C LIG 1 0.212 1.791 -2.466 0.00 0.00 +0.305 C BRANCH 25 26 ATOM 26 O LIG 1 -0.675 1.829 -1.448 0.00 0.00 -0.481 OA ATOM 27 H LIG 1 -0.263 1.698 -0.562 0.00 0.00 +0.295 HD ENDBRANCH 25 26 ENDBRANCH 23 25 ENDBRANCH 22 23 ENDBRANCH 6 22 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 28 ATOM 28 N LIG 1 -0.264 -1.396 1.702 0.00 0.00 -0.302 N ATOM 29 H LIG 1 -0.788 -2.274 1.636 0.00 0.00 +0.150 HD ATOM 30 C LIG 1 -0.760 -0.314 1.012 0.00 0.00 +0.234 C ATOM 31 O LIG 1 -0.069 0.685 0.778 0.00 0.00 -0.274 OA BRANCH 30 32 ATOM 32 C LIG 1 -2.196 -0.522 0.466 0.00 0.00 +0.163 C BRANCH 32 33 ATOM 33 N LIG 1 -2.760 0.768 0.080 0.00 0.00 -0.299 N ATOM 34 H LIG 1 -2.413 1.199 -0.771 0.00 0.00 +0.150 HD ATOM 35 C LIG 1 -3.403 1.571 0.988 0.00 0.00 +0.261 C ATOM 36 O LIG 1 -3.627 1.209 2.140 0.00 0.00 -0.269 OA BRANCH 35 37 ATOM 37 C LIG 1 -3.786 2.880 0.507 0.00 0.00 +0.103 A ATOM 38 N LIG 1 -4.501 3.747 1.304 0.00 0.00 -0.351 N ATOM 39 H LIG 1 -4.793 3.524 2.244 0.00 0.00 +0.166 HD ATOM 40 C LIG 1 -4.761 4.927 0.654 0.00 0.00 +0.047 A ATOM 41 C LIG 1 -4.186 4.826 -0.609 0.00 0.00 +0.002 A ATOM 42 C LIG 1 -4.297 5.916 -1.491 0.00 0.00 +0.030 A ATOM 43 C LIG 1 -4.979 7.061 -1.066 0.00 0.00 +0.042 A ATOM 44 C LIG 1 -5.549 7.135 0.201 0.00 0.00 +0.022 A ATOM 45 CL LIG 1 -5.109 8.407 -2.128 0.00 0.00 -0.084 Cl ATOM 46 C LIG 1 -5.451 6.064 1.088 0.00 0.00 +0.027 A ATOM 47 C LIG 1 -3.583 3.539 -0.695 0.00 0.00 +0.041 A ENDBRANCH 35 37 ENDBRANCH 32 33 BRANCH 32 48 ATOM 48 C LIG 1 -2.136 -1.488 -0.733 0.00 0.00 +0.067 C BRANCH 48 49 ATOM 49 C LIG 1 -3.452 -2.177 -0.994 0.00 0.00 -0.045 A ATOM 50 C LIG 1 -3.703 -3.449 -0.453 0.00 0.00 +0.012 A ATOM 51 C LIG 1 -4.920 -4.111 -0.691 0.00 0.00 -0.018 A ATOM 52 C LIG 1 -5.908 -3.480 -1.478 0.00 0.00 -0.018 A ATOM 53 C LIG 1 -7.121 -4.144 -1.715 0.00 0.00 +0.008 A ATOM 54 C LIG 1 -7.358 -5.413 -1.181 0.00 0.00 +0.001 A ATOM 55 C LIG 1 -6.385 -6.033 -0.404 0.00 0.00 +0.001 A ATOM 56 C LIG 1 -5.656 -2.202 -2.003 0.00 0.00 +0.009 A ATOM 57 C LIG 1 -5.174 -5.388 -0.163 0.00 0.00 +0.008 A ATOM 58 C LIG 1 -4.441 -1.557 -1.763 0.00 0.00 +0.004 A ENDBRANCH 48 49 ENDBRANCH 32 48 ENDBRANCH 30 32 ENDBRANCH 1 28 BRANCH 1 59 ATOM 59 C LIG 1 1.341 -2.672 3.119 0.00 0.00 +0.152 C BRANCH 59 60 ATOM 60 C LIG 1 0.700 -3.964 2.660 0.00 0.00 +0.307 C ATOM 61 O LIG 1 -0.381 -4.017 2.084 0.00 0.00 -0.251 OA BRANCH 60 62 ATOM 62 O LIG 1 1.383 -5.071 3.002 0.00 0.00 -0.481 OA ATOM 63 H LIG 1 2.230 -4.919 3.465 0.00 0.00 +0.295 HD ENDBRANCH 60 62 ENDBRANCH 59 60 ENDBRANCH 1 59 TORSDOF 19