REMARK Name = BDB009457 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 4.409 -0.480 3.265 0.00 0.00 -0.270 OA ATOM 2 C LIG 1 4.313 -0.418 2.042 0.00 0.00 +0.248 C ATOM 3 N LIG 1 3.095 -0.515 1.355 0.00 0.00 -0.296 N ATOM 4 C LIG 1 1.906 -0.793 2.171 0.00 0.00 +0.127 C ATOM 5 C LIG 1 1.208 0.486 2.652 0.00 0.00 +0.127 C ATOM 6 N LIG 1 0.417 1.103 1.579 0.00 0.00 -0.296 N ATOM 7 C LIG 1 -0.923 0.717 1.475 0.00 0.00 +0.249 C ATOM 8 O LIG 1 -1.410 -0.205 2.127 0.00 0.00 -0.270 OA ATOM 9 C LIG 1 1.087 1.972 0.610 0.00 0.00 +0.109 C ATOM 10 C LIG 1 2.562 1.675 0.328 0.00 0.00 +0.038 C ATOM 11 C LIG 1 2.853 0.192 0.091 0.00 0.00 +0.109 C ENDROOT BRANCH 2 12 ATOM 12 C LIG 1 5.557 -0.241 1.274 0.00 0.00 +0.056 A ATOM 13 C LIG 1 5.904 -1.085 0.223 0.00 0.00 +0.024 A ATOM 14 C LIG 1 7.113 -0.878 -0.455 0.00 0.00 +0.001 A ATOM 15 C LIG 1 7.944 0.183 -0.028 0.00 0.00 +0.071 A ATOM 16 C LIG 1 9.139 0.391 -0.703 0.00 0.00 +0.028 A ATOM 17 C LIG 1 9.528 -0.417 -1.776 0.00 0.00 +0.002 A ATOM 18 C LIG 1 8.708 -1.462 -2.189 0.00 0.00 +0.001 A ATOM 19 N LIG 1 7.619 0.985 1.003 0.00 0.00 -0.254 NA ATOM 20 C LIG 1 7.502 -1.694 -1.531 0.00 0.00 +0.010 A ATOM 21 C LIG 1 6.448 0.749 1.646 0.00 0.00 +0.124 A ENDBRANCH 2 12 BRANCH 7 22 ATOM 22 C LIG 1 -1.809 1.404 0.519 0.00 0.00 +0.072 A ATOM 23 C LIG 1 -2.048 2.771 0.619 0.00 0.00 +0.135 A ATOM 24 F LIG 1 -1.458 3.509 1.570 0.00 0.00 -0.205 F ATOM 25 C LIG 1 -2.905 3.400 -0.279 0.00 0.00 +0.039 A ATOM 26 C LIG 1 -3.544 2.654 -1.272 0.00 0.00 +0.007 A ATOM 27 C LIG 1 -3.345 1.266 -1.362 0.00 0.00 -0.041 A ATOM 28 C LIG 1 -2.462 0.647 -0.462 0.00 0.00 +0.020 A BRANCH 27 29 ATOM 29 C LIG 1 -4.037 0.476 -2.453 0.00 0.00 +0.094 C BRANCH 29 30 ATOM 30 C LIG 1 -4.570 -0.880 -2.009 0.00 0.00 +0.087 A ATOM 31 C LIG 1 -5.753 -0.937 -1.080 0.00 0.00 +0.059 A ATOM 32 N LIG 1 -6.387 0.209 -0.622 0.00 0.00 -0.342 N ATOM 33 H LIG 1 -6.219 1.063 -1.143 0.00 0.00 +0.146 HD ATOM 34 C LIG 1 -7.666 0.136 0.070 0.00 0.00 +0.102 C ATOM 35 C LIG 1 -7.669 -1.074 1.000 0.00 0.00 +0.023 C ATOM 36 C LIG 1 -7.304 -2.359 0.243 0.00 0.00 +0.044 C ATOM 37 C LIG 1 -6.155 -2.162 -0.707 0.00 0.00 +0.041 A ATOM 38 C LIG 1 -5.473 -3.367 -1.228 0.00 0.00 +0.270 A ATOM 39 O LIG 1 -5.841 -4.498 -0.929 0.00 0.00 -0.266 OA ATOM 40 N LIG 1 -4.418 -3.143 -2.071 0.00 0.00 -0.243 N ATOM 41 H LIG 1 -3.935 -3.959 -2.433 0.00 0.00 +0.192 HD ATOM 42 N LIG 1 -3.952 -1.928 -2.470 0.00 0.00 -0.174 NA ENDBRANCH 29 30 ENDBRANCH 27 29 ENDBRANCH 7 22 TORSDOF 4