REMARK Name = BDB018001 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.686 0.116 -0.428 0.00 0.00 -0.271 N ATOM 2 C LIG 1 1.851 -0.229 -1.501 0.00 0.00 +0.225 C ATOM 3 O LIG 1 2.149 -0.974 -2.435 0.00 0.00 -0.275 OA ATOM 4 C LIG 1 0.418 0.292 -1.440 0.00 0.00 +0.103 C ATOM 5 C LIG 1 -0.440 -0.596 -0.514 0.00 0.00 +0.069 C ATOM 6 C LIG 1 -1.511 0.384 0.006 0.00 0.00 +0.134 C ATOM 7 C LIG 1 -2.236 -0.082 1.247 0.00 0.00 +0.004 A ATOM 8 C LIG 1 -3.606 -0.148 0.983 0.00 0.00 +0.040 A ATOM 9 C LIG 1 -4.528 -0.549 1.926 0.00 0.00 +0.043 A ATOM 10 C LIG 1 -4.036 -0.895 3.185 0.00 0.00 +0.043 A ATOM 11 C LIG 1 -2.661 -0.832 3.474 0.00 0.00 +0.020 A ATOM 12 CL LIG 1 -5.133 -1.407 4.410 0.00 0.00 -0.083 Cl ATOM 13 N LIG 1 -3.866 0.242 -0.322 0.00 0.00 -0.283 N ATOM 14 H LIG 1 -4.776 0.276 -0.758 0.00 0.00 +0.155 HD ATOM 15 C LIG 1 -1.747 -0.418 2.499 0.00 0.00 +0.009 A ATOM 16 N LIG 1 -0.706 1.609 0.207 0.00 0.00 -0.281 NA ATOM 17 C LIG 1 -2.696 0.573 -1.000 0.00 0.00 +0.243 C ATOM 18 O LIG 1 -2.642 0.940 -2.164 0.00 0.00 -0.273 OA ATOM 19 C LIG 1 0.243 1.723 -0.911 0.00 0.00 +0.072 C ATOM 20 C LIG 1 1.568 2.328 -0.482 0.00 0.00 +0.039 C ATOM 21 C LIG 1 2.365 1.325 0.337 0.00 0.00 +0.115 C ENDROOT BRANCH 5 22 ATOM 22 C LIG 1 -0.944 -1.911 -1.090 0.00 0.00 -0.004 A ATOM 23 C LIG 1 -1.008 -3.042 -0.257 0.00 0.00 +0.145 A ATOM 24 F LIG 1 -0.605 -2.935 1.020 0.00 0.00 -0.204 F ATOM 25 C LIG 1 -1.477 -4.269 -0.728 0.00 0.00 +0.076 A ATOM 26 CL LIG 1 -1.551 -5.637 0.315 0.00 0.00 -0.081 Cl ATOM 27 C LIG 1 -1.894 -4.393 -2.050 0.00 0.00 +0.023 A ATOM 28 C LIG 1 -1.839 -3.285 -2.894 0.00 0.00 +0.002 A ATOM 29 C LIG 1 -1.370 -2.056 -2.419 0.00 0.00 +0.007 A ENDBRANCH 5 22 BRANCH 1 33 ATOM 30 C LIG 1 6.064 -2.230 0.829 0.00 0.00 +0.052 A ATOM 31 C LIG 1 5.631 -1.144 1.584 0.00 0.00 +0.020 A ATOM 32 C LIG 1 4.530 -0.382 1.161 0.00 0.00 +0.025 A ATOM 33 C LIG 1 3.833 -0.672 -0.028 0.00 0.00 +0.036 A ATOM 34 C LIG 1 4.285 -1.782 -0.759 0.00 0.00 +0.025 A ATOM 35 C LIG 1 5.386 -2.549 -0.344 0.00 0.00 +0.020 A BRANCH 30 37 ATOM 36 N LIG 1 8.088 -3.647 1.618 0.00 0.00 -0.191 NA ATOM 37 C LIG 1 7.183 -3.015 1.261 0.00 0.00 +0.099 C ENDBRANCH 30 37 ENDBRANCH 1 33 BRANCH 16 38 ATOM 38 C LIG 1 -1.361 2.827 0.669 0.00 0.00 +0.089 C BRANCH 38 39 ATOM 39 C LIG 1 -1.989 3.696 -0.377 0.00 0.00 +0.003 C ATOM 40 C LIG 1 -1.226 4.830 -1.018 0.00 0.00 +0.005 C ATOM 41 C LIG 1 -2.327 5.129 -0.043 0.00 0.00 +0.005 C ENDBRANCH 38 39 ENDBRANCH 16 38 TORSDOF 5