REMARK Name = BDB009962 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.249 -1.194 0.921 0.00 0.00 +0.149 A ATOM 2 C LIG 1 -0.912 -1.561 1.034 0.00 0.00 +0.129 A ATOM 3 C LIG 1 -0.515 -2.430 2.034 0.00 0.00 +0.184 A ATOM 4 N LIG 1 0.826 -2.668 1.986 0.00 0.00 -0.208 NA ATOM 5 C LIG 1 1.289 -1.971 0.965 0.00 0.00 +0.144 A ATOM 6 N LIG 1 -1.345 -2.980 2.930 0.00 0.00 -0.200 NA ATOM 7 C LIG 1 -2.618 -2.608 2.745 0.00 0.00 +0.242 A ATOM 8 N LIG 1 0.250 -1.302 0.335 0.00 0.00 -0.315 N ATOM 9 N LIG 1 -3.095 -1.761 1.802 0.00 0.00 -0.205 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 2.690 -1.987 0.536 0.00 0.00 +0.018 A ATOM 11 C LIG 1 3.418 -0.807 0.333 0.00 0.00 +0.020 A ATOM 12 C LIG 1 4.757 -0.842 -0.094 0.00 0.00 -0.017 A ATOM 13 C LIG 1 5.386 -2.090 -0.302 0.00 0.00 -0.018 A ATOM 14 C LIG 1 6.724 -2.124 -0.728 0.00 0.00 +0.008 A ATOM 15 C LIG 1 7.433 -0.942 -0.945 0.00 0.00 +0.001 A ATOM 16 C LIG 1 6.815 0.288 -0.738 0.00 0.00 +0.001 A ATOM 17 C LIG 1 4.662 -3.269 -0.071 0.00 0.00 +0.009 A ATOM 18 C LIG 1 5.486 0.339 -0.314 0.00 0.00 +0.008 A ATOM 19 C LIG 1 3.331 -3.216 0.349 0.00 0.00 +0.012 A ENDBRANCH 5 10 BRANCH 1 20 ATOM 20 N LIG 1 -2.710 -0.302 -0.040 0.00 0.00 -0.324 N ATOM 21 H LIG 1 -2.059 0.459 -0.189 0.00 0.00 +0.148 HD BRANCH 20 23 ATOM 22 C LIG 1 -5.026 -0.818 -0.639 0.00 0.00 +0.028 C ATOM 23 C LIG 1 -4.095 0.165 0.071 0.00 0.00 +0.072 C BRANCH 23 24 ATOM 24 C LIG 1 -4.134 1.577 -0.483 0.00 0.00 +0.009 C ATOM 25 C LIG 1 -3.783 1.874 -1.924 0.00 0.00 +0.005 C ATOM 26 C LIG 1 -5.188 2.096 -1.436 0.00 0.00 +0.005 C ENDBRANCH 23 24 ENDBRANCH 20 23 ENDBRANCH 1 20 BRANCH 7 27 ATOM 27 C LIG 1 -3.619 -3.199 3.704 0.00 0.00 +0.375 C ATOM 28 O LIG 1 -3.396 -3.983 4.611 0.00 0.00 -0.242 OA BRANCH 27 29 ATOM 29 O LIG 1 -4.888 -2.774 3.486 0.00 0.00 -0.475 OA ATOM 30 H LIG 1 -5.407 -3.240 4.173 0.00 0.00 +0.296 HD ENDBRANCH 27 29 ENDBRANCH 7 27 BRANCH 8 31 ATOM 31 C LIG 1 0.333 -0.605 -0.943 0.00 0.00 +0.159 C BRANCH 31 32 ATOM 32 C LIG 1 0.327 0.907 -0.847 0.00 0.00 -0.028 A ATOM 33 C LIG 1 0.192 1.636 -2.040 0.00 0.00 +0.006 A ATOM 34 C LIG 1 0.169 3.033 -2.032 0.00 0.00 +0.013 A ATOM 35 C LIG 1 0.276 3.740 -0.828 0.00 0.00 +0.055 A ATOM 36 C LIG 1 0.429 3.019 0.364 0.00 0.00 +0.013 A ATOM 37 C LIG 1 0.454 1.621 0.355 0.00 0.00 +0.006 A BRANCH 35 38 ATOM 38 C LIG 1 0.271 5.250 -0.819 0.00 0.00 +0.417 C ATOM 39 F LIG 1 1.520 5.772 -0.954 0.00 0.00 -0.166 F ATOM 40 F LIG 1 -0.473 5.785 -1.827 0.00 0.00 -0.166 F ATOM 41 F LIG 1 -0.234 5.774 0.333 0.00 0.00 -0.166 F ENDBRANCH 35 38 ENDBRANCH 31 32 ENDBRANCH 8 31 TORSDOF 9