REMARK Name = BDB028963 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.712 -0.614 -0.121 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -2.485 -1.724 0.083 0.00 0.00 +0.149 A ATOM 3 C LIG 1 -3.806 -1.342 0.003 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -4.823 -2.362 0.141 0.00 0.00 +0.263 A ATOM 5 N LIG 1 -4.291 -3.637 0.371 0.00 0.00 -0.302 N ATOM 6 C LIG 1 -2.922 -3.862 0.436 0.00 0.00 +0.204 A ATOM 7 C LIG 1 -5.221 -4.734 0.522 0.00 0.00 +0.153 C ATOM 8 O LIG 1 -6.025 -2.128 0.055 0.00 0.00 -0.267 OA ATOM 9 C LIG 1 -3.843 0.060 -0.219 0.00 0.00 +0.017 A ATOM 10 N LIG 1 -1.994 -2.964 0.307 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 -2.526 0.484 -0.286 0.00 0.00 +0.097 A ENDROOT BRANCH 9 12 ATOM 12 C LIG 1 -4.973 0.962 -0.337 0.00 0.00 +0.022 A ATOM 13 C LIG 1 -5.140 1.776 -1.459 0.00 0.00 +0.153 A ATOM 14 F LIG 1 -4.243 1.741 -2.458 0.00 0.00 -0.203 F ATOM 15 C LIG 1 -6.240 2.628 -1.555 0.00 0.00 +0.119 A ATOM 16 CL LIG 1 -6.432 3.630 -2.952 0.00 0.00 -0.077 Cl ATOM 17 C LIG 1 -7.190 2.683 -0.524 0.00 0.00 +0.150 A ATOM 18 C LIG 1 -7.036 1.878 0.615 0.00 0.00 +0.080 A ATOM 19 C LIG 1 -5.923 1.021 0.694 0.00 0.00 +0.028 A BRANCH 18 20 ATOM 20 C LIG 1 -7.973 1.871 1.778 0.00 0.00 +0.245 C ATOM 21 O LIG 1 -7.718 1.254 2.806 0.00 0.00 -0.270 OA ATOM 22 N LIG 1 -9.129 2.584 1.672 0.00 0.00 -0.325 N ATOM 23 H LIG 1 -9.315 3.162 0.860 0.00 0.00 +0.145 HD ATOM 24 H LIG 1 -9.747 2.626 2.470 0.00 0.00 +0.145 HD ENDBRANCH 18 20 BRANCH 17 25 ATOM 25 O LIG 1 -8.264 3.536 -0.642 0.00 0.00 -0.504 OA ATOM 26 H LIG 1 -8.182 3.994 -1.503 0.00 0.00 +0.292 HD ENDBRANCH 17 25 ENDBRANCH 9 12 BRANCH 1 27 ATOM 27 C LIG 1 -0.256 -0.598 -0.099 0.00 0.00 +0.219 C BRANCH 27 30 ATOM 28 N LIG 1 1.702 -1.376 -1.464 0.00 0.00 -0.283 N ATOM 29 H LIG 1 2.014 -1.298 -2.428 0.00 0.00 +0.155 HD ATOM 30 C LIG 1 0.355 -1.089 -1.401 0.00 0.00 +0.237 C ATOM 31 O LIG 1 -0.269 -1.128 -2.465 0.00 0.00 -0.274 OA BRANCH 28 37 ATOM 32 C LIG 1 4.638 0.018 0.279 0.00 0.00 +0.123 A ATOM 33 N LIG 1 4.640 -0.668 1.442 0.00 0.00 -0.239 NA ATOM 34 C LIG 1 3.706 -1.632 1.628 0.00 0.00 +0.134 A ATOM 35 C LIG 1 2.709 -1.936 0.719 0.00 0.00 +0.080 A ATOM 36 CL LIG 1 1.704 -3.303 1.011 0.00 0.00 -0.080 Cl ATOM 37 C LIG 1 2.658 -1.178 -0.449 0.00 0.00 +0.057 A ATOM 38 C LIG 1 3.658 -0.229 -0.685 0.00 0.00 +0.068 A BRANCH 32 43 ATOM 39 C LIG 1 9.723 1.797 0.285 0.00 0.00 +0.105 C ATOM 40 N LIG 1 8.616 0.888 -0.001 0.00 0.00 -0.302 NA ATOM 41 C LIG 1 7.794 1.403 -1.117 0.00 0.00 +0.103 C ATOM 42 C LIG 1 6.394 0.751 -1.189 0.00 0.00 +0.122 C ATOM 43 N LIG 1 5.607 1.008 0.044 0.00 0.00 -0.313 N ATOM 44 C LIG 1 6.433 1.365 1.221 0.00 0.00 +0.122 C ATOM 45 C LIG 1 7.790 0.629 1.205 0.00 0.00 +0.103 C ENDBRANCH 32 43 ENDBRANCH 28 37 ENDBRANCH 27 30 ENDBRANCH 1 27 TORSDOF 7