REMARK Name = BDB016654 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 6.150 0.121 -1.026 0.00 0.00 +0.037 A ATOM 2 C LIG 1 5.061 -0.778 -0.946 0.00 0.00 +0.028 A ATOM 3 C LIG 1 3.956 -0.178 -0.347 0.00 0.00 +0.064 A ATOM 4 C LIG 1 3.859 1.170 0.158 0.00 0.00 +0.097 A ATOM 5 N LIG 1 2.633 1.366 0.670 0.00 0.00 -0.168 NA ATOM 6 N LIG 1 1.998 0.191 0.491 0.00 0.00 -0.227 N ATOM 7 C LIG 1 0.653 -0.001 0.983 0.00 0.00 +0.141 C ATOM 8 C LIG 1 -0.435 0.657 0.115 0.00 0.00 +0.082 C ATOM 9 C LIG 1 -1.701 -0.172 0.481 0.00 0.00 +0.135 C ATOM 10 C LIG 1 -2.722 -0.206 -0.637 0.00 0.00 +0.004 A ATOM 11 C LIG 1 -3.909 0.391 -0.199 0.00 0.00 +0.040 A ATOM 12 C LIG 1 -5.021 0.525 -1.004 0.00 0.00 +0.043 A ATOM 13 C LIG 1 -4.921 0.038 -2.306 0.00 0.00 +0.043 A ATOM 14 C LIG 1 -3.737 -0.559 -2.772 0.00 0.00 +0.020 A ATOM 15 CL LIG 1 -6.273 0.171 -3.365 0.00 0.00 -0.083 Cl ATOM 16 N LIG 1 -3.788 0.801 1.120 0.00 0.00 -0.283 N ATOM 17 H LIG 1 -4.508 1.243 1.672 0.00 0.00 +0.155 HD ATOM 18 C LIG 1 -2.623 -0.683 -1.935 0.00 0.00 +0.009 A ATOM 19 N LIG 1 -1.199 -1.467 0.994 0.00 0.00 -0.276 NA ATOM 20 C LIG 1 -2.531 0.505 1.634 0.00 0.00 +0.243 C ATOM 21 O LIG 1 -2.164 0.744 2.776 0.00 0.00 -0.273 OA ATOM 22 C LIG 1 0.265 -1.486 0.941 0.00 0.00 +0.121 C ATOM 23 C LIG 1 0.878 -2.179 -0.295 0.00 0.00 +0.251 C ATOM 24 O LIG 1 2.299 -2.015 -0.364 0.00 0.00 -0.474 OA ATOM 25 C LIG 1 4.953 2.045 0.078 0.00 0.00 +0.031 A ATOM 26 C LIG 1 2.745 -0.779 -0.126 0.00 0.00 +0.222 A ATOM 27 C LIG 1 6.096 1.470 -0.527 0.00 0.00 +0.015 A ENDROOT BRANCH 8 28 ATOM 28 C LIG 1 -0.576 2.169 0.169 0.00 0.00 -0.003 A ATOM 29 C LIG 1 -0.972 2.860 -0.989 0.00 0.00 +0.145 A ATOM 30 F LIG 1 -1.199 2.164 -2.115 0.00 0.00 -0.204 F ATOM 31 C LIG 1 -1.133 4.246 -0.993 0.00 0.00 +0.076 A ATOM 32 CL LIG 1 -1.628 5.066 -2.423 0.00 0.00 -0.081 Cl ATOM 33 C LIG 1 -0.897 4.976 0.168 0.00 0.00 +0.023 A ATOM 34 C LIG 1 -0.502 4.312 1.328 0.00 0.00 +0.002 A ATOM 35 C LIG 1 -0.344 2.922 1.329 0.00 0.00 +0.007 A ENDBRANCH 8 28 BRANCH 1 39 ATOM 36 N LIG 1 7.402 -1.359 -2.517 0.00 0.00 -0.325 N ATOM 37 H LIG 1 8.268 -1.554 -3.005 0.00 0.00 +0.145 HD ATOM 38 H LIG 1 6.546 -1.669 -2.952 0.00 0.00 +0.145 HD ATOM 39 C LIG 1 7.440 -0.317 -1.633 0.00 0.00 +0.242 C ATOM 40 O LIG 1 8.495 0.251 -1.382 0.00 0.00 -0.270 OA ENDBRANCH 1 39 BRANCH 19 41 ATOM 41 C LIG 1 -1.892 -2.718 0.767 0.00 0.00 +0.089 C BRANCH 41 42 ATOM 42 C LIG 1 -3.224 -2.752 1.456 0.00 0.00 +0.003 C ATOM 43 C LIG 1 -3.326 -2.618 2.957 0.00 0.00 +0.005 C ATOM 44 C LIG 1 -3.616 -3.939 2.304 0.00 0.00 +0.005 C ENDBRANCH 41 42 ENDBRANCH 19 41 TORSDOF 4