REMARK Name = BDB005442 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.564 -0.437 0.544 0.00 0.00 +0.146 A ATOM 2 N LIG 1 -0.393 0.159 -0.283 0.00 0.00 -0.322 N ATOM 3 C LIG 1 -1.579 -0.406 0.073 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -3.019 -0.313 -0.264 0.00 0.00 +0.161 C ATOM 5 N LIG 1 -3.540 -1.367 0.674 0.00 0.00 -0.253 N ATOM 6 C LIG 1 -2.533 -1.911 1.518 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -2.642 -2.730 2.417 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -1.313 -1.289 1.069 0.00 0.00 +0.150 A ATOM 9 N LIG 1 0.002 -1.312 1.378 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -4.929 -1.601 0.873 0.00 0.00 +0.042 A ATOM 11 C LIG 1 -5.838 -1.771 -0.193 0.00 0.00 -0.029 A ATOM 12 C LIG 1 -5.422 -1.928 -1.628 0.00 0.00 +0.045 C ATOM 13 C LIG 1 -7.215 -1.880 0.087 0.00 0.00 +0.006 A ATOM 14 C LIG 1 -7.686 -1.877 1.398 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -6.782 -1.776 2.446 0.00 0.00 +0.043 A ATOM 16 CL LIG 1 -7.355 -1.784 4.069 0.00 0.00 -0.083 Cl ATOM 17 C LIG 1 -5.418 -1.646 2.191 0.00 0.00 +0.043 A ENDBRANCH 5 10 BRANCH 4 18 ATOM 18 C LIG 1 -3.587 1.083 -0.004 0.00 0.00 -0.018 A ATOM 19 C LIG 1 -4.021 1.942 -1.042 0.00 0.00 -0.044 A ATOM 20 C LIG 1 -4.021 1.572 -2.502 0.00 0.00 +0.044 C ATOM 21 C LIG 1 -4.536 3.214 -0.716 0.00 0.00 +0.023 A ATOM 22 C LIG 1 -4.593 3.651 0.605 0.00 0.00 +0.041 A ATOM 23 CL LIG 1 -5.216 5.213 0.964 0.00 0.00 -0.084 Cl ATOM 24 C LIG 1 -4.144 2.832 1.629 0.00 0.00 +0.020 A ATOM 25 C LIG 1 -3.645 1.565 1.326 0.00 0.00 +0.007 A ENDBRANCH 4 18 BRANCH 1 27 ATOM 26 C LIG 1 2.888 -0.864 -0.278 0.00 0.00 +0.131 A ATOM 27 C LIG 1 1.997 -0.155 0.543 0.00 0.00 +0.059 A ATOM 28 C LIG 1 2.510 0.803 1.426 0.00 0.00 +0.016 A ATOM 29 C LIG 1 3.879 1.085 1.446 0.00 0.00 +0.014 A ATOM 30 C LIG 1 4.755 0.395 0.599 0.00 0.00 +0.040 A ATOM 31 C LIG 1 4.255 -0.574 -0.277 0.00 0.00 +0.059 A BRANCH 30 32 ATOM 32 C LIG 1 6.199 0.747 0.641 0.00 0.00 +0.244 C ATOM 33 N LIG 1 7.088 -0.275 0.377 0.00 0.00 -0.309 N ATOM 34 H LIG 1 6.744 -1.206 0.187 0.00 0.00 +0.149 HD ATOM 35 O LIG 1 6.539 1.891 0.921 0.00 0.00 -0.270 OA BRANCH 33 36 ATOM 36 C LIG 1 8.524 -0.046 0.319 0.00 0.00 +0.067 C ATOM 37 C LIG 1 8.924 0.486 -1.055 0.00 0.00 +0.027 C ATOM 38 C LIG 1 9.276 -1.333 0.640 0.00 0.00 +0.027 C ENDBRANCH 33 36 ENDBRANCH 30 32 BRANCH 26 40 ATOM 39 C LIG 1 2.438 -3.095 -0.576 0.00 0.00 +0.277 C ATOM 40 O LIG 1 2.432 -1.797 -1.176 0.00 0.00 -0.494 OA ENDBRANCH 26 40 ENDBRANCH 1 27 BRANCH 2 41 ATOM 41 C LIG 1 -0.226 1.209 -1.280 0.00 0.00 +0.083 C ATOM 42 C LIG 1 0.749 0.864 -2.404 0.00 0.00 +0.030 C ATOM 43 C LIG 1 0.080 2.569 -0.656 0.00 0.00 +0.030 C ENDBRANCH 2 41 TORSDOF 7