REMARK Name = BDB029099 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.200 -1.142 -1.014 0.00 0.00 -0.322 N ATOM 2 C LIG 1 0.246 -1.449 0.319 0.00 0.00 +0.149 A ATOM 3 C LIG 1 -0.929 -1.020 0.894 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -1.132 -1.260 2.306 0.00 0.00 +0.263 A ATOM 5 N LIG 1 -0.029 -1.870 2.917 0.00 0.00 -0.302 N ATOM 6 C LIG 1 1.100 -2.242 2.198 0.00 0.00 +0.204 A ATOM 7 C LIG 1 -0.117 -2.150 4.333 0.00 0.00 +0.153 C ATOM 8 O LIG 1 -2.177 -0.987 2.889 0.00 0.00 -0.267 OA ATOM 9 C LIG 1 -1.710 -0.407 -0.118 0.00 0.00 +0.017 A ATOM 10 N LIG 1 1.291 -2.060 0.924 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 -0.990 -0.513 -1.296 0.00 0.00 +0.097 A ENDROOT BRANCH 9 12 ATOM 12 C LIG 1 -3.001 0.244 -0.031 0.00 0.00 +0.023 A ATOM 13 C LIG 1 -3.182 1.357 0.798 0.00 0.00 +0.170 A ATOM 14 F LIG 1 -2.156 1.856 1.505 0.00 0.00 -0.202 F ATOM 15 C LIG 1 -4.427 1.969 0.885 0.00 0.00 +0.201 A ATOM 16 F LIG 1 -4.602 3.035 1.683 0.00 0.00 -0.199 F ATOM 17 C LIG 1 -5.511 1.488 0.155 0.00 0.00 +0.167 A ATOM 18 C LIG 1 -5.341 0.382 -0.679 0.00 0.00 +0.081 A ATOM 19 C LIG 1 -4.086 -0.241 -0.774 0.00 0.00 +0.028 A BRANCH 18 20 ATOM 20 C LIG 1 -6.454 -0.141 -1.498 0.00 0.00 +0.245 C ATOM 21 O LIG 1 -7.087 0.563 -2.271 0.00 0.00 -0.270 OA ATOM 22 N LIG 1 -6.715 -1.477 -1.358 0.00 0.00 -0.325 N ATOM 23 H LIG 1 -7.555 -1.812 -1.813 0.00 0.00 +0.145 HD ATOM 24 H LIG 1 -6.365 -2.005 -0.570 0.00 0.00 +0.145 HD ENDBRANCH 18 20 BRANCH 17 25 ATOM 25 O LIG 1 -6.732 2.088 0.296 0.00 0.00 -0.503 OA ATOM 26 H LIG 1 -6.621 2.873 0.865 0.00 0.00 +0.292 HD ENDBRANCH 17 25 ENDBRANCH 9 12 BRANCH 1 27 ATOM 27 C LIG 1 1.238 -1.459 -1.978 0.00 0.00 +0.219 C BRANCH 27 30 ATOM 28 N LIG 1 3.136 -0.409 -0.879 0.00 0.00 -0.283 N ATOM 29 H LIG 1 2.861 -1.037 -0.120 0.00 0.00 +0.155 HD ATOM 30 C LIG 1 2.330 -0.408 -2.005 0.00 0.00 +0.237 C ATOM 31 O LIG 1 2.459 0.327 -2.982 0.00 0.00 -0.274 OA BRANCH 28 38 ATOM 32 C LIG 1 6.359 3.177 -2.134 0.00 0.00 +0.065 C ATOM 33 C LIG 1 5.842 2.149 -1.172 0.00 0.00 +0.040 A ATOM 34 N LIG 1 6.490 2.022 0.008 0.00 0.00 -0.259 NA ATOM 35 C LIG 1 6.018 1.096 0.871 0.00 0.00 +0.132 A ATOM 36 C LIG 1 4.923 0.283 0.615 0.00 0.00 +0.080 A ATOM 37 CL LIG 1 4.439 -0.865 1.807 0.00 0.00 -0.080 Cl ATOM 38 C LIG 1 4.256 0.420 -0.610 0.00 0.00 +0.055 A ATOM 39 C LIG 1 4.734 1.373 -1.512 0.00 0.00 +0.047 A ENDBRANCH 28 38 ENDBRANCH 27 30 ENDBRANCH 1 27 TORSDOF 6