REMARK Name = BDB018016 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.273 -0.731 -0.124 0.00 0.00 -0.277 NA ATOM 2 C LIG 1 -0.747 -2.138 -0.156 0.00 0.00 +0.134 C ATOM 3 C LIG 1 -1.300 -3.120 0.864 0.00 0.00 +0.004 A ATOM 4 C LIG 1 -2.126 -4.053 0.231 0.00 0.00 +0.040 A ATOM 5 C LIG 1 -2.766 -5.072 0.906 0.00 0.00 +0.043 A ATOM 6 C LIG 1 -2.541 -5.165 2.278 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -1.689 -4.265 2.936 0.00 0.00 +0.020 A ATOM 8 CL LIG 1 -3.304 -6.420 3.178 0.00 0.00 -0.083 Cl ATOM 9 N LIG 1 -2.149 -3.834 -1.134 0.00 0.00 -0.283 N ATOM 10 H LIG 1 -2.634 -4.400 -1.815 0.00 0.00 +0.155 HD ATOM 11 C LIG 1 -1.055 -3.239 2.226 0.00 0.00 +0.009 A ATOM 12 C LIG 1 -1.315 -2.785 -1.494 0.00 0.00 +0.243 C ATOM 13 O LIG 1 -1.092 -2.443 -2.647 0.00 0.00 -0.273 OA ATOM 14 C LIG 1 0.785 -1.978 -0.161 0.00 0.00 +0.069 C ATOM 15 C LIG 1 1.014 -0.730 -1.034 0.00 0.00 +0.103 C ATOM 16 C LIG 1 2.259 0.045 -0.603 0.00 0.00 +0.225 C ATOM 17 O LIG 1 3.199 -0.530 -0.054 0.00 0.00 -0.275 OA ATOM 18 N LIG 1 2.275 1.405 -0.929 0.00 0.00 -0.269 N ATOM 19 C LIG 1 1.086 2.003 -1.530 0.00 0.00 +0.115 C ATOM 20 C LIG 1 -0.137 1.550 -0.753 0.00 0.00 +0.039 C ATOM 21 C LIG 1 -0.319 0.046 -0.965 0.00 0.00 +0.072 C ENDROOT BRANCH 14 22 ATOM 22 C LIG 1 1.588 -3.220 -0.516 0.00 0.00 -0.004 A ATOM 23 C LIG 1 2.146 -3.993 0.517 0.00 0.00 +0.145 A ATOM 24 F LIG 1 1.961 -3.611 1.792 0.00 0.00 -0.204 F ATOM 25 C LIG 1 2.881 -5.149 0.249 0.00 0.00 +0.076 A ATOM 26 CL LIG 1 3.544 -6.085 1.534 0.00 0.00 -0.081 Cl ATOM 27 C LIG 1 3.076 -5.559 -1.066 0.00 0.00 +0.023 A ATOM 28 C LIG 1 2.533 -4.809 -2.108 0.00 0.00 +0.002 A ATOM 29 C LIG 1 1.796 -3.651 -1.836 0.00 0.00 +0.007 A ENDBRANCH 14 22 BRANCH 18 30 ATOM 30 C LIG 1 3.467 2.186 -0.773 0.00 0.00 +0.067 A ATOM 31 C LIG 1 3.518 3.479 -0.221 0.00 0.00 +0.148 A ATOM 32 C LIG 1 4.708 4.226 -0.165 0.00 0.00 +0.049 A ATOM 33 C LIG 1 5.892 3.671 -0.654 0.00 0.00 +0.061 A ATOM 34 C LIG 1 5.877 2.377 -1.180 0.00 0.00 +0.017 A ATOM 35 C LIG 1 4.681 1.647 -1.234 0.00 0.00 +0.026 A BRANCH 31 36 ATOM 36 N LIG 1 2.371 4.062 0.449 0.00 0.00 +0.058 N ATOM 37 O LIG 1 1.860 3.421 1.376 0.00 0.00 -0.126 OA ATOM 38 O LIG 1 1.993 5.170 0.046 0.00 0.00 -0.126 OA ENDBRANCH 31 36 BRANCH 33 39 ATOM 39 C LIG 1 7.133 4.478 -0.577 0.00 0.00 +0.337 C ATOM 40 O LIG 1 7.218 5.596 -0.104 0.00 0.00 -0.245 OA BRANCH 39 41 ATOM 41 O LIG 1 8.198 3.849 -1.097 0.00 0.00 -0.477 OA ATOM 42 H LIG 1 8.937 4.483 -0.977 0.00 0.00 +0.295 HD ENDBRANCH 39 41 ENDBRANCH 33 39 ENDBRANCH 18 30 BRANCH 1 43 ATOM 43 C LIG 1 -1.539 -0.182 1.210 0.00 0.00 +0.121 C BRANCH 43 46 ATOM 44 C LIG 1 -4.482 2.154 0.430 0.00 0.00 +0.121 A ATOM 45 C LIG 1 -3.618 1.054 0.418 0.00 0.00 +0.050 A ATOM 46 C LIG 1 -2.456 1.028 1.207 0.00 0.00 -0.030 A ATOM 47 C LIG 1 -2.191 2.118 2.046 0.00 0.00 +0.005 A ATOM 48 C LIG 1 -3.050 3.216 2.066 0.00 0.00 +0.004 A ATOM 49 C LIG 1 -4.192 3.235 1.260 0.00 0.00 +0.045 A BRANCH 44 50 ATOM 50 O LIG 1 -5.563 2.032 -0.397 0.00 0.00 -0.492 OA BRANCH 50 52 ATOM 51 C LIG 1 -7.546 3.113 0.485 0.00 0.00 +0.048 C ATOM 52 C LIG 1 -6.440 3.145 -0.555 0.00 0.00 +0.225 C ENDBRANCH 50 52 ENDBRANCH 44 50 ENDBRANCH 43 46 ENDBRANCH 1 43 TORSDOF 9