REMARK Name = BDB058391 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.155 0.761 2.795 0.00 0.00 +0.166 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 2.141 0.788 1.828 0.00 0.00 -0.302 N ATOM 3 H LIG 1 2.456 1.154 2.726 0.00 0.00 +0.150 HD ATOM 4 C LIG 1 0.910 0.178 1.825 0.00 0.00 +0.234 C ATOM 5 O LIG 1 0.662 -0.750 1.051 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 3.156 0.408 0.859 0.00 0.00 +0.160 C BRANCH 6 7 ATOM 7 C LIG 1 3.724 -1.012 1.111 0.00 0.00 +0.238 C ATOM 8 N LIG 1 3.913 -1.718 -0.069 0.00 0.00 -0.284 N ATOM 9 H LIG 1 3.454 -1.345 -0.892 0.00 0.00 +0.155 HD ATOM 10 O LIG 1 3.988 -1.417 2.243 0.00 0.00 -0.273 OA BRANCH 8 11 ATOM 11 C LIG 1 4.462 -3.006 -0.224 0.00 0.00 +0.034 A ATOM 12 C LIG 1 4.333 -3.599 -1.483 0.00 0.00 +0.027 A ATOM 13 C LIG 1 4.844 -4.879 -1.721 0.00 0.00 +0.048 A ATOM 14 C LIG 1 5.506 -5.584 -0.715 0.00 0.00 +0.130 A ATOM 15 C LIG 1 5.650 -4.989 0.536 0.00 0.00 +0.048 A ATOM 16 C LIG 1 5.125 -3.707 0.783 0.00 0.00 +0.027 A BRANCH 14 17 ATOM 17 O LIG 1 5.934 -6.825 -1.081 0.00 0.00 -0.406 OA BRANCH 17 18 ATOM 18 C LIG 1 6.798 -7.514 -0.195 0.00 0.00 +0.575 C ATOM 19 F LIG 1 7.165 -8.680 -0.772 0.00 0.00 -0.133 F ATOM 20 F LIG 1 6.188 -7.799 0.977 0.00 0.00 -0.133 F ATOM 21 F LIG 1 7.919 -6.798 0.041 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 4.283 1.454 0.805 0.00 0.00 +0.043 C BRANCH 22 23 ATOM 23 C LIG 1 5.160 1.499 2.058 0.00 0.00 +0.123 C BRANCH 23 24 ATOM 24 C LIG 1 5.509 2.915 2.450 0.00 0.00 +0.307 C ATOM 25 O LIG 1 5.046 3.487 3.430 0.00 0.00 -0.251 OA BRANCH 24 26 ATOM 26 O LIG 1 6.415 3.436 1.576 0.00 0.00 -0.465 OA BRANCH 26 28 ATOM 27 C LIG 1 7.881 5.186 0.866 0.00 0.00 +0.048 C ATOM 28 C LIG 1 6.855 4.761 1.900 0.00 0.00 +0.229 C ENDBRANCH 26 28 ENDBRANCH 24 26 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 6 22 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 29 ATOM 29 N LIG 1 -1.405 0.023 2.537 0.00 0.00 -0.302 N ATOM 30 H LIG 1 -1.355 -0.982 2.668 0.00 0.00 +0.150 HD ATOM 31 C LIG 1 -2.299 0.476 1.584 0.00 0.00 +0.234 C ATOM 32 O LIG 1 -2.185 1.571 1.032 0.00 0.00 -0.274 OA BRANCH 31 33 ATOM 33 C LIG 1 -3.480 -0.470 1.287 0.00 0.00 +0.163 C BRANCH 33 34 ATOM 34 N LIG 1 -4.516 0.307 0.614 0.00 0.00 -0.299 N ATOM 35 H LIG 1 -4.194 1.116 0.097 0.00 0.00 +0.150 HD ATOM 36 C LIG 1 -5.853 0.033 0.736 0.00 0.00 +0.261 C ATOM 37 O LIG 1 -6.285 -0.762 1.565 0.00 0.00 -0.269 OA BRANCH 36 38 ATOM 38 C LIG 1 -6.691 0.752 -0.196 0.00 0.00 +0.103 A ATOM 39 N LIG 1 -6.282 1.246 -1.415 0.00 0.00 -0.351 N ATOM 40 H LIG 1 -5.357 1.110 -1.804 0.00 0.00 +0.166 HD ATOM 41 C LIG 1 -7.331 1.821 -2.092 0.00 0.00 +0.047 A ATOM 42 C LIG 1 -8.452 1.723 -1.269 0.00 0.00 +0.002 A ATOM 43 C LIG 1 -9.673 2.260 -1.718 0.00 0.00 +0.030 A ATOM 44 C LIG 1 -9.721 2.860 -2.982 0.00 0.00 +0.042 A ATOM 45 C LIG 1 -8.590 2.927 -3.797 0.00 0.00 +0.022 A ATOM 46 CL LIG 1 -11.211 3.520 -3.546 0.00 0.00 -0.084 Cl ATOM 47 C LIG 1 -7.366 2.406 -3.364 0.00 0.00 +0.027 A ATOM 48 C LIG 1 -8.045 1.033 -0.095 0.00 0.00 +0.041 A ENDBRANCH 36 38 ENDBRANCH 33 34 BRANCH 33 49 ATOM 49 C LIG 1 -3.069 -1.710 0.463 0.00 0.00 +0.067 C BRANCH 49 50 ATOM 50 C LIG 1 -2.857 -1.437 -1.014 0.00 0.00 -0.045 A ATOM 51 C LIG 1 -3.932 -1.525 -1.915 0.00 0.00 +0.012 A ATOM 52 C LIG 1 -3.783 -1.188 -3.270 0.00 0.00 -0.018 A ATOM 53 C LIG 1 -2.513 -0.792 -3.746 0.00 0.00 -0.018 A ATOM 54 C LIG 1 -2.358 -0.450 -5.100 0.00 0.00 +0.008 A ATOM 55 C LIG 1 -3.449 -0.488 -5.970 0.00 0.00 +0.001 A ATOM 56 C LIG 1 -4.705 -0.866 -5.499 0.00 0.00 +0.001 A ATOM 57 C LIG 1 -1.435 -0.739 -2.850 0.00 0.00 +0.009 A ATOM 58 C LIG 1 -4.870 -1.221 -4.160 0.00 0.00 +0.008 A ATOM 59 C LIG 1 -1.607 -1.054 -1.500 0.00 0.00 +0.004 A ENDBRANCH 49 50 ENDBRANCH 33 49 ENDBRANCH 31 33 ENDBRANCH 1 29 BRANCH 1 60 ATOM 60 C LIG 1 0.238 0.666 4.276 0.00 0.00 +0.111 C BRANCH 60 61 ATOM 61 C LIG 1 1.117 1.789 4.697 0.00 0.00 +0.177 A ATOM 62 N LIG 1 2.398 1.886 4.317 0.00 0.00 -0.138 NA ATOM 63 N LIG 1 2.698 3.105 4.820 0.00 0.00 -0.176 N ATOM 64 H LIG 1 3.620 3.530 4.694 0.00 0.00 +0.214 HD ATOM 65 N LIG 1 1.690 3.730 5.444 0.00 0.00 -0.049 NA ATOM 66 N LIG 1 0.668 2.888 5.376 0.00 0.00 -0.113 NA ENDBRANCH 60 61 ENDBRANCH 1 60 TORSDOF 19