REMARK Name = BDB029228 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -5.625 -3.267 -2.261 0.00 0.00 +0.153 C ATOM 2 N LIG 1 -4.845 -2.715 -1.175 0.00 0.00 -0.302 N ATOM 3 C LIG 1 -5.237 -1.472 -0.662 0.00 0.00 +0.263 A ATOM 4 O LIG 1 -6.208 -0.842 -1.070 0.00 0.00 -0.267 OA ATOM 5 C LIG 1 -4.385 -1.011 0.413 0.00 0.00 +0.091 A ATOM 6 C LIG 1 -4.361 0.157 1.221 0.00 0.00 +0.014 A ATOM 7 C LIG 1 -3.307 0.001 2.109 0.00 0.00 +0.097 A ATOM 8 N LIG 1 -2.701 -1.205 1.850 0.00 0.00 -0.322 N ATOM 9 C LIG 1 -3.348 -1.824 0.816 0.00 0.00 +0.149 A ATOM 10 N LIG 1 -2.987 -3.026 0.307 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 -3.760 -3.415 -0.664 0.00 0.00 +0.204 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -5.201 1.339 1.198 0.00 0.00 -0.012 A ATOM 13 C LIG 1 -5.374 2.058 0.007 0.00 0.00 +0.025 A ATOM 14 C LIG 1 -6.171 3.213 -0.021 0.00 0.00 +0.081 A ATOM 15 C LIG 1 -6.832 3.625 1.142 0.00 0.00 +0.164 A ATOM 16 C LIG 1 -6.645 2.910 2.325 0.00 0.00 +0.166 A ATOM 17 F LIG 1 -7.260 3.299 3.452 0.00 0.00 -0.202 F ATOM 18 C LIG 1 -5.835 1.780 2.363 0.00 0.00 +0.050 A BRANCH 14 19 ATOM 19 C LIG 1 -6.261 3.956 -1.304 0.00 0.00 +0.245 C ATOM 20 O LIG 1 -6.093 3.416 -2.388 0.00 0.00 -0.270 OA ATOM 21 N LIG 1 -6.503 5.303 -1.220 0.00 0.00 -0.325 N ATOM 22 H LIG 1 -6.373 5.799 -2.096 0.00 0.00 +0.145 HD ATOM 23 H LIG 1 -6.211 5.807 -0.388 0.00 0.00 +0.145 HD ENDBRANCH 14 19 BRANCH 15 24 ATOM 24 O LIG 1 -7.681 4.700 1.177 0.00 0.00 -0.503 OA ATOM 25 H LIG 1 -7.970 4.894 0.264 0.00 0.00 +0.292 HD ENDBRANCH 15 24 ENDBRANCH 6 12 BRANCH 8 26 ATOM 26 C LIG 1 -1.573 -1.756 2.578 0.00 0.00 +0.219 C BRANCH 26 27 ATOM 27 C LIG 1 -0.254 -1.481 1.882 0.00 0.00 +0.237 C ATOM 28 N LIG 1 -0.092 -2.173 0.693 0.00 0.00 -0.283 N ATOM 29 H LIG 1 -0.879 -2.753 0.391 0.00 0.00 +0.155 HD ATOM 30 O LIG 1 0.576 -0.736 2.401 0.00 0.00 -0.274 OA BRANCH 28 31 ATOM 31 C LIG 1 1.021 -2.145 -0.187 0.00 0.00 +0.057 A ATOM 32 C LIG 1 1.010 -2.963 -1.319 0.00 0.00 +0.080 A ATOM 33 CL LIG 1 -0.300 -4.022 -1.686 0.00 0.00 -0.080 Cl ATOM 34 C LIG 1 2.100 -2.921 -2.169 0.00 0.00 +0.134 A ATOM 35 N LIG 1 3.185 -2.138 -1.972 0.00 0.00 -0.239 NA ATOM 36 C LIG 1 3.214 -1.351 -0.877 0.00 0.00 +0.124 A ATOM 37 C LIG 1 2.137 -1.328 0.016 0.00 0.00 +0.068 A BRANCH 36 38 ATOM 38 N LIG 1 4.306 -0.509 -0.663 0.00 0.00 -0.307 N ATOM 39 C LIG 1 5.411 -0.571 -1.647 0.00 0.00 +0.089 C ATOM 40 C LIG 1 6.192 0.781 -1.529 0.00 0.00 +0.107 C ATOM 41 N LIG 1 6.763 1.022 -0.175 0.00 0.00 -0.291 NA ATOM 42 C LIG 1 5.769 0.689 0.880 0.00 0.00 +0.107 C ATOM 43 C LIG 1 6.279 -1.742 -1.148 0.00 0.00 +0.025 C ATOM 44 C LIG 1 6.006 -1.806 0.362 0.00 0.00 +0.025 C ATOM 45 C LIG 1 5.015 -0.657 0.628 0.00 0.00 +0.089 C BRANCH 41 46 ATOM 46 C LIG 1 7.261 2.412 -0.013 0.00 0.00 +0.198 C BRANCH 46 47 ATOM 47 C LIG 1 8.354 2.914 -0.978 0.00 0.00 +0.402 C ATOM 48 F LIG 1 7.891 3.037 -2.243 0.00 0.00 -0.169 F ATOM 49 F LIG 1 8.791 4.138 -0.593 0.00 0.00 -0.169 F ATOM 50 F LIG 1 9.426 2.092 -1.004 0.00 0.00 -0.169 F ENDBRANCH 46 47 ENDBRANCH 41 46 ENDBRANCH 36 38 ENDBRANCH 28 31 ENDBRANCH 26 27 ENDBRANCH 8 26 TORSDOF 9