REMARK Name = BDB020379 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.709 -0.036 2.115 0.00 0.00 +0.233 C ATOM 2 N LIG 1 0.469 0.593 2.029 0.00 0.00 -0.286 N ATOM 3 C LIG 1 -0.279 0.819 0.766 0.00 0.00 +0.179 C ATOM 4 C LIG 1 -1.765 1.165 1.024 0.00 0.00 +0.141 C ATOM 5 N LIG 1 -2.366 0.205 1.958 0.00 0.00 -0.282 N ATOM 6 C LIG 1 -1.616 -0.055 3.196 0.00 0.00 +0.128 C ATOM 7 C LIG 1 -0.315 0.763 3.258 0.00 0.00 +0.127 C ATOM 8 O LIG 1 2.150 -0.411 3.208 0.00 0.00 -0.274 OA ENDROOT BRANCH 5 9 ATOM 9 C LIG 1 -3.416 -0.579 1.573 0.00 0.00 +0.282 C ATOM 10 O LIG 1 -3.808 -1.495 2.497 0.00 0.00 -0.455 OA ATOM 11 C LIG 1 -4.715 -2.368 1.815 0.00 0.00 +0.234 C ATOM 12 C LIG 1 -5.110 -1.547 0.574 0.00 0.00 +0.102 C ATOM 13 C LIG 1 -5.225 -2.322 -0.739 0.00 0.00 +0.040 C ATOM 14 C LIG 1 -6.421 -0.784 0.828 0.00 0.00 +0.040 C ATOM 15 N LIG 1 -4.036 -0.539 0.438 0.00 0.00 -0.226 NA BRANCH 11 16 ATOM 16 C LIG 1 -4.073 -3.727 1.591 0.00 0.00 -0.005 A ATOM 17 C LIG 1 -2.706 -3.872 1.299 0.00 0.00 +0.007 A ATOM 18 C LIG 1 -2.151 -5.137 1.088 0.00 0.00 +0.000 A ATOM 19 C LIG 1 -2.954 -6.273 1.161 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -4.312 -6.147 1.444 0.00 0.00 +0.000 A ATOM 21 C LIG 1 -4.869 -4.884 1.656 0.00 0.00 +0.007 A ENDBRANCH 11 16 ENDBRANCH 5 9 BRANCH 3 22 ATOM 22 C LIG 1 0.298 1.972 -0.070 0.00 0.00 +0.235 C ATOM 23 N LIG 1 -0.071 1.941 -1.402 0.00 0.00 -0.310 N ATOM 24 H LIG 1 -0.774 1.279 -1.711 0.00 0.00 +0.149 HD ATOM 25 O LIG 1 1.005 2.859 0.404 0.00 0.00 -0.274 OA BRANCH 23 26 ATOM 26 C LIG 1 0.243 3.028 -2.301 0.00 0.00 +0.139 C BRANCH 26 27 ATOM 27 C LIG 1 -0.899 4.007 -2.365 0.00 0.00 -0.028 A ATOM 28 C LIG 1 -1.889 3.894 -3.352 0.00 0.00 +0.043 A ATOM 29 C LIG 1 -2.954 4.793 -3.379 0.00 0.00 +0.128 A ATOM 30 F LIG 1 -3.871 4.671 -4.352 0.00 0.00 -0.205 F ATOM 31 C LIG 1 -3.077 5.807 -2.426 0.00 0.00 +0.001 A ATOM 32 C LIG 1 -2.094 5.915 -1.432 0.00 0.00 +0.008 A ATOM 33 C LIG 1 -1.018 5.022 -1.402 0.00 0.00 +0.005 A BRANCH 31 34 ATOM 34 C LIG 1 -4.230 6.775 -2.482 0.00 0.00 +0.116 C BRANCH 34 35 ATOM 35 N LIG 1 -3.855 8.021 -3.141 0.00 0.00 -0.326 NA ATOM 36 H LIG 1 -3.015 8.393 -2.703 0.00 0.00 +0.119 HD ATOM 37 H LIG 1 -3.593 7.812 -4.106 0.00 0.00 +0.119 HD ENDBRANCH 34 35 ENDBRANCH 31 34 ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 3 22 BRANCH 1 38 ATOM 38 C LIG 1 2.542 -0.266 0.810 0.00 0.00 +0.143 C BRANCH 38 39 ATOM 39 N LIG 1 1.908 -1.362 0.038 0.00 0.00 -0.298 NA ATOM 40 C LIG 1 2.153 -2.692 0.582 0.00 0.00 +0.105 C ATOM 41 C LIG 1 2.170 -1.309 -1.393 0.00 0.00 +0.105 C ENDBRANCH 38 39 BRANCH 38 42 ATOM 42 C LIG 1 4.032 -0.417 1.206 0.00 0.00 +0.028 C BRANCH 42 43 ATOM 43 C LIG 1 5.022 -0.436 0.035 0.00 0.00 +0.003 C BRANCH 43 44 ATOM 44 C LIG 1 6.458 -0.217 0.521 0.00 0.00 +0.015 C BRANCH 44 45 ATOM 45 C LIG 1 7.507 -0.077 -0.597 0.00 0.00 +0.084 C BRANCH 45 47 ATOM 46 C LIG 1 7.027 -1.823 -2.268 0.00 0.00 +0.104 C ATOM 47 N LIG 1 7.972 -1.272 -1.311 0.00 0.00 -0.308 NA ATOM 48 C LIG 1 8.515 -2.304 -0.435 0.00 0.00 +0.104 C ENDBRANCH 45 47 ENDBRANCH 44 45 ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 38 42 ENDBRANCH 1 38 TORSDOF 14