REMARK Name = BDB017979 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.040 0.141 -0.096 0.00 0.00 -0.277 NA ATOM 2 C LIG 1 -1.357 0.759 0.233 0.00 0.00 +0.136 C ATOM 3 C LIG 1 -1.855 0.409 1.611 0.00 0.00 +0.022 A ATOM 4 C LIG 1 -2.085 1.575 2.333 0.00 0.00 +0.132 A ATOM 5 N LIG 1 -2.533 1.639 3.585 0.00 0.00 -0.220 NA ATOM 6 C LIG 1 -2.773 0.432 4.146 0.00 0.00 +0.131 A ATOM 7 C LIG 1 -2.575 -0.799 3.519 0.00 0.00 +0.040 A ATOM 8 CL LIG 1 -3.353 0.504 5.759 0.00 0.00 -0.062 Cl ATOM 9 N LIG 1 -1.759 2.682 1.573 0.00 0.00 -0.268 N ATOM 10 H LIG 1 -1.832 3.627 1.917 0.00 0.00 +0.156 HD ATOM 11 C LIG 1 -2.098 -0.814 2.210 0.00 0.00 +0.012 A ATOM 12 C LIG 1 -1.299 2.326 0.316 0.00 0.00 +0.244 C ATOM 13 O LIG 1 -0.905 3.101 -0.542 0.00 0.00 -0.273 OA ATOM 14 C LIG 1 -2.260 0.255 -0.905 0.00 0.00 +0.069 C ATOM 15 C LIG 1 -1.342 0.347 -2.136 0.00 0.00 +0.102 C ATOM 16 C LIG 1 -1.747 -0.702 -3.157 0.00 0.00 +0.218 C ATOM 17 O LIG 1 -2.630 -0.499 -3.988 0.00 0.00 -0.275 OA ATOM 18 N LIG 1 -1.145 -1.922 -3.080 0.00 0.00 -0.315 N ATOM 19 H LIG 1 -1.453 -2.608 -3.760 0.00 0.00 +0.149 HD ATOM 20 C LIG 1 -0.008 -2.185 -2.235 0.00 0.00 +0.106 C ATOM 21 C LIG 1 0.870 -0.952 -2.180 0.00 0.00 +0.038 C ATOM 22 C LIG 1 0.100 0.230 -1.577 0.00 0.00 +0.072 C ENDROOT BRANCH 14 23 ATOM 23 C LIG 1 -3.630 0.909 -1.013 0.00 0.00 -0.004 A ATOM 24 C LIG 1 -4.732 0.292 -0.395 0.00 0.00 +0.145 A ATOM 25 F LIG 1 -4.547 -0.865 0.263 0.00 0.00 -0.204 F ATOM 26 C LIG 1 -6.007 0.857 -0.442 0.00 0.00 +0.076 A ATOM 27 CL LIG 1 -7.337 0.087 0.334 0.00 0.00 -0.081 Cl ATOM 28 C LIG 1 -6.209 2.058 -1.115 0.00 0.00 +0.023 A ATOM 29 C LIG 1 -5.132 2.688 -1.736 0.00 0.00 +0.002 A ATOM 30 C LIG 1 -3.854 2.121 -1.685 0.00 0.00 +0.007 A ENDBRANCH 14 23 BRANCH 1 31 ATOM 31 C LIG 1 1.091 0.742 0.638 0.00 0.00 +0.121 C BRANCH 31 34 ATOM 32 C LIG 1 4.650 -0.633 0.356 0.00 0.00 +0.121 A ATOM 33 C LIG 1 3.534 0.204 0.243 0.00 0.00 +0.050 A ATOM 34 C LIG 1 2.284 -0.179 0.752 0.00 0.00 -0.030 A ATOM 35 C LIG 1 2.168 -1.419 1.393 0.00 0.00 +0.005 A ATOM 36 C LIG 1 3.277 -2.256 1.513 0.00 0.00 +0.004 A ATOM 37 C LIG 1 4.515 -1.864 0.996 0.00 0.00 +0.045 A BRANCH 32 38 ATOM 38 O LIG 1 5.794 -0.122 -0.191 0.00 0.00 -0.492 OA BRANCH 38 40 ATOM 39 C LIG 1 7.757 -0.713 1.107 0.00 0.00 +0.048 C ATOM 40 C LIG 1 6.980 -0.914 -0.183 0.00 0.00 +0.225 C ENDBRANCH 38 40 ENDBRANCH 32 38 ENDBRANCH 31 34 ENDBRANCH 1 31 TORSDOF 5