REMARK Name = BDB016787 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.139 1.034 0.894 0.00 0.00 +0.149 A ATOM 2 N LIG 1 1.349 -0.109 1.057 0.00 0.00 -0.322 N ATOM 3 C LIG 1 0.095 0.271 0.694 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -1.249 -0.313 0.538 0.00 0.00 +0.161 C ATOM 5 N LIG 1 -2.021 0.918 0.139 0.00 0.00 -0.252 N ATOM 6 C LIG 1 -1.165 2.066 0.032 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -1.446 3.214 -0.274 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 0.145 1.591 0.398 0.00 0.00 +0.150 A ATOM 9 N LIG 1 1.395 2.083 0.544 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.406 0.939 -0.047 0.00 0.00 +0.055 A ATOM 11 C LIG 1 -4.071 2.007 -0.535 0.00 0.00 +0.118 A ATOM 12 N LIG 1 -5.449 1.959 -0.708 0.00 0.00 -0.285 N ATOM 13 C LIG 1 -6.222 0.854 -0.405 0.00 0.00 +0.164 A ATOM 14 N LIG 1 -7.482 1.108 -0.680 0.00 0.00 -0.129 NA ATOM 15 N LIG 1 -7.556 2.391 -1.171 0.00 0.00 -0.134 NA ATOM 16 C LIG 1 -5.569 -0.300 0.128 0.00 0.00 -0.004 A ATOM 17 C LIG 1 -6.328 -1.547 0.504 0.00 0.00 +0.047 C ATOM 18 C LIG 1 -6.339 2.897 -1.185 0.00 0.00 +0.135 A ATOM 19 C LIG 1 -5.956 4.254 -1.636 0.00 0.00 +0.088 C ATOM 20 C LIG 1 -4.224 -0.237 0.296 0.00 0.00 +0.032 A ENDBRANCH 5 10 BRANCH 4 21 ATOM 21 C LIG 1 -1.270 -1.422 -0.502 0.00 0.00 -0.021 A ATOM 22 C LIG 1 -1.460 -2.755 -0.097 0.00 0.00 +0.007 A ATOM 23 C LIG 1 -1.460 -3.792 -1.033 0.00 0.00 +0.020 A ATOM 24 C LIG 1 -1.266 -3.509 -2.382 0.00 0.00 +0.041 A ATOM 25 CL LIG 1 -1.262 -4.788 -3.532 0.00 0.00 -0.084 Cl ATOM 26 C LIG 1 -1.072 -2.197 -2.804 0.00 0.00 +0.020 A ATOM 27 C LIG 1 -1.071 -1.158 -1.869 0.00 0.00 +0.007 A ENDBRANCH 4 21 BRANCH 1 31 ATOM 28 C LIG 1 6.237 1.349 1.547 0.00 0.00 +0.321 A ATOM 29 N LIG 1 5.855 0.747 0.411 0.00 0.00 -0.159 NA ATOM 30 C LIG 1 4.524 0.666 0.206 0.00 0.00 +0.231 A ATOM 31 C LIG 1 3.575 1.122 1.103 0.00 0.00 +0.097 A ATOM 32 C LIG 1 4.093 1.750 2.215 0.00 0.00 +0.133 A ATOM 33 N LIG 1 5.413 1.858 2.473 0.00 0.00 -0.202 NA BRANCH 28 35 ATOM 34 C LIG 1 8.424 1.025 0.796 0.00 0.00 +0.280 C ATOM 35 O LIG 1 7.576 1.465 1.848 0.00 0.00 -0.466 OA ENDBRANCH 28 35 BRANCH 30 36 ATOM 36 O LIG 1 4.068 0.075 -0.960 0.00 0.00 -0.479 OA ATOM 37 C LIG 1 5.101 -0.205 -1.899 0.00 0.00 +0.279 C ENDBRANCH 30 36 ENDBRANCH 1 31 BRANCH 2 38 ATOM 38 C LIG 1 1.702 -1.429 1.567 0.00 0.00 +0.083 C ATOM 39 C LIG 1 2.421 -2.299 0.538 0.00 0.00 +0.030 C ATOM 40 C LIG 1 2.443 -1.402 2.904 0.00 0.00 +0.030 C ENDBRANCH 2 38 TORSDOF 6