REMARK Name = BDB050453 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.055 -1.906 -1.481 0.00 0.00 -0.311 N ATOM 2 H LIG 1 1.596 -1.061 -1.635 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 -0.149 -1.819 -0.818 0.00 0.00 +0.247 C ATOM 4 O LIG 1 -0.777 -2.809 -0.457 0.00 0.00 -0.270 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -0.677 -0.457 -0.526 0.00 0.00 +0.072 A ATOM 6 C LIG 1 0.054 0.710 -0.755 0.00 0.00 +0.135 A ATOM 7 F LIG 1 1.296 0.664 -1.262 0.00 0.00 -0.205 F ATOM 8 C LIG 1 -0.481 1.962 -0.458 0.00 0.00 +0.039 A ATOM 9 C LIG 1 -1.764 2.062 0.079 0.00 0.00 +0.007 A ATOM 10 C LIG 1 -2.518 0.907 0.326 0.00 0.00 -0.041 A ATOM 11 C LIG 1 -1.968 -0.347 0.015 0.00 0.00 +0.020 A BRANCH 10 12 ATOM 12 C LIG 1 -3.919 1.009 0.888 0.00 0.00 +0.093 C BRANCH 12 13 ATOM 13 C LIG 1 -5.021 1.213 -0.147 0.00 0.00 +0.074 A ATOM 14 C LIG 1 -6.434 1.211 0.320 0.00 0.00 +0.011 A ATOM 15 C LIG 1 -7.427 1.394 -0.639 0.00 0.00 +0.050 A ATOM 16 C LIG 1 -8.779 1.402 -0.275 0.00 0.00 +0.014 A ATOM 17 C LIG 1 -9.137 1.228 1.061 0.00 0.00 +0.001 A ATOM 18 C LIG 1 -8.148 1.049 2.027 0.00 0.00 +0.001 A ATOM 19 C LIG 1 -7.040 1.584 -2.046 0.00 0.00 +0.272 A ATOM 20 O LIG 1 -7.880 1.747 -2.924 0.00 0.00 -0.266 OA ATOM 21 N LIG 1 -5.693 1.574 -2.306 0.00 0.00 -0.242 N ATOM 22 H LIG 1 -5.404 1.699 -3.271 0.00 0.00 +0.192 HD ATOM 23 C LIG 1 -6.798 1.041 1.662 0.00 0.00 +0.010 A ATOM 24 N LIG 1 -4.701 1.394 -1.395 0.00 0.00 -0.175 NA ENDBRANCH 12 13 ENDBRANCH 10 12 ENDBRANCH 3 5 BRANCH 1 25 ATOM 25 C LIG 1 1.728 -3.175 -1.687 0.00 0.00 +0.109 C BRANCH 25 26 ATOM 26 C LIG 1 2.471 -3.667 -0.441 0.00 0.00 +0.054 C BRANCH 26 30 ATOM 27 C LIG 1 5.680 -0.980 0.680 0.00 0.00 -0.025 A ATOM 28 C LIG 1 4.437 -0.912 1.321 0.00 0.00 +0.008 A ATOM 29 C LIG 1 3.405 -1.784 0.963 0.00 0.00 +0.004 A ATOM 30 C LIG 1 3.600 -2.747 -0.035 0.00 0.00 -0.046 A ATOM 31 C LIG 1 4.846 -2.825 -0.666 0.00 0.00 +0.004 A ATOM 32 C LIG 1 5.879 -1.954 -0.305 0.00 0.00 +0.008 A BRANCH 27 34 ATOM 33 C LIG 1 6.650 1.206 1.319 0.00 0.00 +0.070 C ATOM 34 C LIG 1 6.796 -0.100 1.047 0.00 0.00 +0.013 C BRANCH 33 36 ATOM 35 O LIG 1 7.659 2.815 2.701 0.00 0.00 -0.269 OA ATOM 36 C LIG 1 7.783 2.065 1.736 0.00 0.00 +0.259 C ATOM 37 N LIG 1 8.954 1.993 1.030 0.00 0.00 -0.194 N ATOM 38 H LIG 1 9.582 2.764 1.242 0.00 0.00 +0.183 HD BRANCH 37 39 ATOM 39 O LIG 1 8.858 1.671 -0.343 0.00 0.00 -0.295 OA ATOM 40 H LIG 1 9.248 0.778 -0.369 0.00 0.00 +0.241 HD ENDBRANCH 37 39 ENDBRANCH 33 36 ENDBRANCH 27 34 ENDBRANCH 26 30 ENDBRANCH 25 26 ENDBRANCH 1 25 TORSDOF 9