REMARK Name = BDB027469 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.223 0.514 0.530 0.00 0.00 -0.003 A ATOM 2 C LIG 1 0.657 -0.483 0.080 0.00 0.00 +0.053 A ATOM 3 C LIG 1 0.366 -1.784 0.500 0.00 0.00 +0.134 A ATOM 4 N LIG 1 -0.674 -2.147 1.289 0.00 0.00 -0.253 NA ATOM 5 C LIG 1 -1.524 -1.178 1.696 0.00 0.00 +0.071 A ATOM 6 C LIG 1 -1.317 0.152 1.342 0.00 0.00 +0.035 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 1.759 -0.162 -0.722 0.00 0.00 -0.326 N ATOM 8 C LIG 1 2.940 0.334 0.016 0.00 0.00 +0.134 C ATOM 9 C LIG 1 4.202 -0.523 -0.195 0.00 0.00 +0.087 C ATOM 10 N LIG 1 5.364 0.035 0.451 0.00 0.00 -0.271 N ATOM 11 H LIG 1 5.831 0.889 0.174 0.00 0.00 +0.153 HD ATOM 12 C LIG 1 6.162 -0.973 0.923 0.00 0.00 +0.401 C ATOM 13 O LIG 1 7.324 -0.840 1.260 0.00 0.00 -0.226 OA ATOM 14 O LIG 1 5.473 -2.149 0.920 0.00 0.00 -0.448 OA ATOM 15 C LIG 1 4.115 -1.855 0.554 0.00 0.00 +0.261 C ATOM 16 C LIG 1 4.499 -0.735 -1.702 0.00 0.00 +0.032 C ATOM 17 C LIG 1 3.269 -0.569 -2.600 0.00 0.00 +0.021 C ATOM 18 C LIG 1 1.994 -1.015 -1.897 0.00 0.00 +0.105 C ENDBRANCH 2 7 BRANCH 5 19 ATOM 19 C LIG 1 -2.664 -1.628 2.523 0.00 0.00 +0.003 A ATOM 20 C LIG 1 -3.910 -0.976 2.493 0.00 0.00 +0.051 A ATOM 21 C LIG 1 -4.968 -1.423 3.284 0.00 0.00 +0.159 A ATOM 22 F LIG 1 -6.141 -0.776 3.232 0.00 0.00 -0.202 F ATOM 23 C LIG 1 -4.815 -2.523 4.115 0.00 0.00 +0.158 A ATOM 24 F LIG 1 -5.835 -2.946 4.873 0.00 0.00 -0.202 F ATOM 25 C LIG 1 -3.602 -3.196 4.162 0.00 0.00 +0.042 A ATOM 26 C LIG 1 -2.538 -2.751 3.370 0.00 0.00 +0.013 A ENDBRANCH 5 19 BRANCH 1 27 ATOM 27 C LIG 1 -0.100 1.957 0.104 0.00 0.00 +0.161 C BRANCH 27 32 ATOM 28 C LIG 1 -3.646 3.136 -2.974 0.00 0.00 +0.147 A ATOM 29 C LIG 1 -2.355 2.741 -2.585 0.00 0.00 +0.147 A ATOM 30 N LIG 1 -1.210 2.456 -3.304 0.00 0.00 -0.231 NA ATOM 31 C LIG 1 -0.313 2.145 -2.392 0.00 0.00 +0.202 A ATOM 32 N LIG 1 -0.828 2.205 -1.124 0.00 0.00 -0.310 N ATOM 33 C LIG 1 -2.137 2.586 -1.225 0.00 0.00 +0.166 A ATOM 34 N LIG 1 -3.024 2.769 -0.231 0.00 0.00 -0.216 NA ATOM 35 C LIG 1 -4.225 3.136 -0.726 0.00 0.00 +0.225 A ATOM 36 N LIG 1 -4.583 3.317 -2.016 0.00 0.00 -0.219 NA BRANCH 28 37 ATOM 37 N LIG 1 -4.016 3.332 -4.299 0.00 0.00 -0.341 N ATOM 38 H LIG 1 -3.407 2.861 -4.959 0.00 0.00 +0.144 HD ATOM 39 H LIG 1 -5.014 3.244 -4.432 0.00 0.00 +0.144 HD ENDBRANCH 28 37 ENDBRANCH 27 32 ENDBRANCH 1 27 TORSDOF 5