REMARK Name = BDB019857 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.475 -0.764 1.107 0.00 0.00 -0.013 A ATOM 2 C LIG 1 -0.188 -0.503 0.625 0.00 0.00 +0.021 A ATOM 3 C LIG 1 0.222 0.816 0.397 0.00 0.00 +0.038 A ATOM 4 C LIG 1 -0.661 1.875 0.629 0.00 0.00 +0.018 A ATOM 5 C LIG 1 -1.953 1.629 1.119 0.00 0.00 -0.026 A ATOM 6 C LIG 1 -2.351 0.302 1.354 0.00 0.00 +0.014 A ENDROOT BRANCH 1 10 ATOM 7 N LIG 1 -2.348 -4.242 0.965 0.00 0.00 -0.271 N ATOM 8 N LIG 1 -2.706 -4.065 2.248 0.00 0.00 -0.167 NA ATOM 9 C LIG 1 -2.437 -2.765 2.498 0.00 0.00 +0.173 A ATOM 10 C LIG 1 -1.902 -2.129 1.338 0.00 0.00 +0.032 A ATOM 11 C LIG 1 -1.851 -3.117 0.378 0.00 0.00 +0.117 A BRANCH 9 12 ATOM 12 C LIG 1 -2.675 -2.129 3.842 0.00 0.00 +0.437 C ATOM 13 F LIG 1 -1.590 -1.424 4.268 0.00 0.00 -0.164 F ATOM 14 F LIG 1 -3.714 -1.248 3.806 0.00 0.00 -0.164 F ATOM 15 F LIG 1 -2.960 -3.023 4.827 0.00 0.00 -0.164 F ENDBRANCH 9 12 BRANCH 7 17 ATOM 16 C LIG 1 -3.912 -5.766 -0.174 0.00 0.00 +0.029 C ATOM 17 C LIG 1 -2.503 -5.545 0.346 0.00 0.00 +0.140 C ENDBRANCH 7 17 ENDBRANCH 1 10 BRANCH 3 18 ATOM 18 C LIG 1 1.579 1.114 -0.126 0.00 0.00 +0.245 C ATOM 19 N LIG 1 2.595 0.334 0.382 0.00 0.00 -0.304 N ATOM 20 H LIG 1 2.409 -0.312 1.134 0.00 0.00 +0.150 HD ATOM 21 O LIG 1 1.747 2.014 -0.939 0.00 0.00 -0.270 OA BRANCH 19 22 ATOM 22 C LIG 1 3.958 0.475 -0.084 0.00 0.00 +0.107 C BRANCH 22 23 ATOM 23 C LIG 1 4.206 -0.388 -1.312 0.00 0.00 -0.024 A ATOM 24 C LIG 1 3.896 -1.760 -1.325 0.00 0.00 +0.046 A ATOM 25 C LIG 1 4.131 -2.520 -2.467 0.00 0.00 +0.159 A ATOM 26 F LIG 1 3.824 -3.825 -2.458 0.00 0.00 -0.202 F ATOM 27 C LIG 1 4.675 -1.937 -3.603 0.00 0.00 +0.158 A ATOM 28 F LIG 1 4.899 -2.674 -4.700 0.00 0.00 -0.202 F ATOM 29 C LIG 1 4.990 -0.584 -3.614 0.00 0.00 +0.041 A ATOM 30 C LIG 1 4.756 0.189 -2.472 0.00 0.00 +0.008 A ENDBRANCH 22 23 BRANCH 22 31 ATOM 31 C LIG 1 4.900 0.081 1.028 0.00 0.00 +0.014 C ATOM 32 C LIG 1 5.185 1.047 2.153 0.00 0.00 +0.006 C ATOM 33 C LIG 1 6.258 0.729 1.149 0.00 0.00 +0.006 C ENDBRANCH 22 31 ENDBRANCH 19 22 ENDBRANCH 3 18 BRANCH 5 34 ATOM 34 C LIG 1 -2.909 2.778 1.366 0.00 0.00 +0.159 C BRANCH 34 35 ATOM 35 N LIG 1 -3.389 3.337 0.122 0.00 0.00 -0.313 N ATOM 36 C LIG 1 -2.867 4.500 -0.449 0.00 0.00 +0.204 A ATOM 37 N LIG 1 -1.964 5.263 0.054 0.00 0.00 -0.268 NA ATOM 38 H LIG 1 -1.782 6.031 -0.591 0.00 0.00 +0.190 HD ATOM 39 N LIG 1 -3.545 4.620 -1.668 0.00 0.00 -0.320 N ATOM 40 C LIG 1 -3.242 5.594 -2.686 0.00 0.00 +0.152 C ATOM 41 C LIG 1 -4.403 3.538 -1.829 0.00 0.00 +0.106 A ATOM 42 C LIG 1 -4.314 2.763 -0.740 0.00 0.00 +0.107 A ENDBRANCH 34 35 ENDBRANCH 5 34 TORSDOF 9