REMARK Name = BDB005385 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.266 -0.504 -0.505 0.00 0.00 +0.149 A ATOM 2 N LIG 1 1.278 0.249 0.138 0.00 0.00 -0.322 N ATOM 3 C LIG 1 0.126 -0.452 -0.039 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -1.311 -0.342 0.287 0.00 0.00 +0.161 C ATOM 5 N LIG 1 -1.798 -1.635 -0.311 0.00 0.00 -0.248 N ATOM 6 C LIG 1 -0.750 -2.355 -0.961 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -0.800 -3.418 -1.559 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 0.434 -1.563 -0.747 0.00 0.00 +0.150 A ATOM 9 N LIG 1 1.748 -1.596 -1.066 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.130 -2.059 -0.233 0.00 0.00 +0.104 A ATOM 11 C LIG 1 -4.074 -1.456 0.811 0.00 0.00 +0.273 A ATOM 12 O LIG 1 -3.654 -0.713 1.698 0.00 0.00 -0.266 OA ATOM 13 N LIG 1 -5.422 -1.819 0.729 0.00 0.00 -0.315 N ATOM 14 C LIG 1 -6.363 -1.258 1.687 0.00 0.00 +0.152 C ATOM 15 C LIG 1 -5.872 -2.793 -0.141 0.00 0.00 +0.108 A ATOM 16 C LIG 1 -5.037 -3.393 -0.994 0.00 0.00 +0.059 A ATOM 17 CL LIG 1 -5.597 -4.611 -2.073 0.00 0.00 -0.082 Cl ATOM 18 C LIG 1 -3.652 -3.001 -1.045 0.00 0.00 +0.050 A ENDBRANCH 5 10 BRANCH 4 19 ATOM 19 C LIG 1 -1.946 0.885 -0.354 0.00 0.00 -0.021 A ATOM 20 C LIG 1 -2.501 1.888 0.458 0.00 0.00 +0.007 A ATOM 21 C LIG 1 -3.074 3.032 -0.104 0.00 0.00 +0.020 A ATOM 22 C LIG 1 -3.095 3.185 -1.488 0.00 0.00 +0.041 A ATOM 23 CL LIG 1 -3.798 4.594 -2.180 0.00 0.00 -0.084 Cl ATOM 24 C LIG 1 -2.552 2.205 -2.313 0.00 0.00 +0.020 A ATOM 25 C LIG 1 -1.981 1.061 -1.750 0.00 0.00 +0.007 A ENDBRANCH 4 19 BRANCH 1 27 ATOM 26 C LIG 1 4.622 -0.418 0.352 0.00 0.00 +0.230 A ATOM 27 C LIG 1 3.673 -0.156 -0.616 0.00 0.00 +0.097 A ATOM 28 C LIG 1 4.179 0.405 -1.766 0.00 0.00 +0.131 A ATOM 29 N LIG 1 5.474 0.747 -1.933 0.00 0.00 -0.222 NA ATOM 30 C LIG 1 6.292 0.490 -0.909 0.00 0.00 +0.216 A ATOM 31 N LIG 1 5.928 -0.095 0.232 0.00 0.00 -0.179 NA BRANCH 30 32 ATOM 32 N LIG 1 7.622 0.821 -1.063 0.00 0.00 -0.327 N ATOM 33 H LIG 1 8.194 0.224 -0.482 0.00 0.00 +0.145 HD ATOM 34 H LIG 1 7.848 0.859 -2.048 0.00 0.00 +0.145 HD ENDBRANCH 30 32 BRANCH 26 36 ATOM 35 C LIG 1 5.251 -1.369 2.407 0.00 0.00 +0.279 C ATOM 36 O LIG 1 4.191 -1.018 1.524 0.00 0.00 -0.479 OA ENDBRANCH 26 36 ENDBRANCH 1 27 BRANCH 2 37 ATOM 37 C LIG 1 1.369 1.548 0.795 0.00 0.00 +0.083 C ATOM 38 C LIG 1 2.300 1.577 2.005 0.00 0.00 +0.030 C ATOM 39 C LIG 1 1.676 2.679 -0.187 0.00 0.00 +0.030 C ENDBRANCH 2 37 TORSDOF 6