REMARK Name = BDB030677 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.158 -0.629 -0.500 0.00 0.00 +0.051 A ATOM 2 C LIG 1 -3.107 0.785 -0.485 0.00 0.00 +0.057 A ATOM 3 C LIG 1 -1.878 1.448 -0.544 0.00 0.00 +0.053 A ATOM 4 C LIG 1 -0.683 0.712 -0.621 0.00 0.00 +0.069 A ATOM 5 C LIG 1 -0.731 -0.689 -0.639 0.00 0.00 +0.030 A ATOM 6 C LIG 1 -1.962 -1.351 -0.579 0.00 0.00 +0.027 A ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 -5.859 -5.162 0.272 0.00 0.00 +0.105 C ATOM 8 N LIG 1 -5.984 -3.808 -0.260 0.00 0.00 -0.302 NA ATOM 9 C LIG 1 -4.967 -3.557 -1.303 0.00 0.00 +0.103 C ATOM 10 C LIG 1 -4.776 -2.059 -1.631 0.00 0.00 +0.120 C ATOM 11 N LIG 1 -4.424 -1.258 -0.431 0.00 0.00 -0.326 N ATOM 12 C LIG 1 -4.635 -1.959 0.859 0.00 0.00 +0.120 C ATOM 13 C LIG 1 -5.939 -2.786 0.810 0.00 0.00 +0.103 C ENDBRANCH 1 11 BRANCH 4 14 ATOM 14 N LIG 1 0.560 1.398 -0.684 0.00 0.00 -0.219 N ATOM 15 N LIG 1 0.634 2.748 -0.693 0.00 0.00 -0.060 NA ATOM 16 N LIG 1 1.908 3.103 -0.775 0.00 0.00 -0.124 NA ATOM 17 C LIG 1 2.676 1.968 -0.801 0.00 0.00 +0.167 A ATOM 18 C LIG 1 1.833 0.873 -0.744 0.00 0.00 +0.149 A BRANCH 17 19 ATOM 19 C LIG 1 4.133 2.013 -0.888 0.00 0.00 +0.266 C ATOM 20 N LIG 1 4.775 0.800 -0.702 0.00 0.00 -0.310 N ATOM 21 H LIG 1 4.247 -0.004 -0.401 0.00 0.00 +0.149 HD ATOM 22 O LIG 1 4.752 3.052 -1.098 0.00 0.00 -0.268 OA BRANCH 20 23 ATOM 23 C LIG 1 6.223 0.701 -0.701 0.00 0.00 +0.106 C BRANCH 23 24 ATOM 24 C LIG 1 6.816 1.114 0.645 0.00 0.00 +0.034 C BRANCH 24 25 ATOM 25 C LIG 1 8.349 1.076 0.644 0.00 0.00 +0.086 C BRANCH 25 26 ATOM 26 N LIG 1 8.910 -0.252 0.344 0.00 0.00 -0.298 NA ATOM 27 C LIG 1 8.709 -1.205 1.459 0.00 0.00 +0.112 C ATOM 28 C LIG 1 9.384 -2.556 1.173 0.00 0.00 +0.175 C ATOM 29 O LIG 1 10.789 -2.398 0.938 0.00 0.00 -0.377 OA ATOM 30 C LIG 1 11.002 -1.514 -0.170 0.00 0.00 +0.175 C ATOM 31 C LIG 1 10.366 -0.139 0.088 0.00 0.00 +0.112 C ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 20 23 ENDBRANCH 17 19 ENDBRANCH 4 14 BRANCH 2 32 ATOM 32 N LIG 1 -4.361 1.431 -0.418 0.00 0.00 -0.280 N ATOM 33 H LIG 1 -5.126 0.758 -0.396 0.00 0.00 +0.155 HD ATOM 34 C LIG 1 -4.627 2.776 -0.424 0.00 0.00 +0.250 C ATOM 35 O LIG 1 -3.824 3.697 -0.486 0.00 0.00 -0.270 OA BRANCH 34 36 ATOM 36 C LIG 1 -6.088 3.074 -0.412 0.00 0.00 +0.065 A ATOM 37 C LIG 1 -6.979 2.780 0.705 0.00 0.00 +0.073 A ATOM 38 C LIG 1 -8.282 3.116 0.612 0.00 0.00 +0.083 A ATOM 39 C LIG 1 -8.812 3.773 -0.608 0.00 0.00 +0.249 A ATOM 40 O LIG 1 -9.996 4.066 -0.706 0.00 0.00 -0.268 OA ATOM 41 N LIG 1 -7.892 4.024 -1.595 0.00 0.00 -0.328 N ATOM 42 H LIG 1 -8.247 4.493 -2.421 0.00 0.00 +0.168 HD ATOM 43 C LIG 1 -6.563 3.695 -1.505 0.00 0.00 +0.099 A BRANCH 37 44 ATOM 44 C LIG 1 -6.416 2.148 1.938 0.00 0.00 +0.418 C ATOM 45 F LIG 1 -7.307 2.138 2.965 0.00 0.00 -0.166 F ATOM 46 F LIG 1 -5.309 2.777 2.396 0.00 0.00 -0.166 F ATOM 47 F LIG 1 -6.085 0.850 1.717 0.00 0.00 -0.166 F ENDBRANCH 37 44 ENDBRANCH 34 36 ENDBRANCH 2 32 TORSDOF 10