REMARK Name = BDB041741 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.848 2.153 -1.452 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -0.480 1.969 -1.706 0.00 0.00 +0.135 A ATOM 3 C LIG 1 0.116 0.731 -1.841 0.00 0.00 +0.022 A ATOM 4 C LIG 1 1.365 1.002 -2.422 0.00 0.00 +0.141 A ATOM 5 N LIG 1 1.577 2.310 -2.578 0.00 0.00 -0.173 NA ATOM 6 C LIG 1 -0.620 -0.530 -1.535 0.00 0.00 +0.083 C ATOM 7 C LIG 1 -1.744 -0.196 -0.528 0.00 0.00 +0.172 C ATOM 8 N LIG 1 0.523 2.905 -1.947 0.00 0.00 -0.218 N ATOM 9 C LIG 1 -2.571 1.003 -1.069 0.00 0.00 +0.242 C ATOM 10 O LIG 1 -3.805 0.944 -1.111 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 0.423 -1.531 -1.071 0.00 0.00 -0.037 A ATOM 12 C LIG 1 1.050 -1.437 0.184 0.00 0.00 +0.009 A ATOM 13 C LIG 1 2.023 -2.366 0.585 0.00 0.00 -0.030 A ATOM 14 C LIG 1 2.388 -3.392 -0.293 0.00 0.00 +0.005 A ATOM 15 C LIG 1 1.777 -3.501 -1.540 0.00 0.00 +0.001 A ATOM 16 C LIG 1 0.802 -2.580 -1.925 0.00 0.00 +0.004 A BRANCH 13 17 ATOM 17 C LIG 1 2.699 -2.222 1.922 0.00 0.00 +0.139 C BRANCH 17 18 ATOM 18 N LIG 1 3.827 -1.327 1.821 0.00 0.00 -0.307 N ATOM 19 H LIG 1 3.883 -0.718 1.018 0.00 0.00 +0.149 HD ATOM 20 C LIG 1 4.665 -1.126 2.888 0.00 0.00 +0.240 C ATOM 21 O LIG 1 4.561 -1.743 3.943 0.00 0.00 -0.271 OA BRANCH 20 22 ATOM 22 C LIG 1 5.669 -0.087 2.579 0.00 0.00 +0.011 C ATOM 23 C LIG 1 6.051 0.766 1.403 0.00 0.00 +0.044 C ATOM 24 C LIG 1 7.156 1.342 2.318 0.00 0.00 +0.032 C ATOM 25 C LIG 1 6.622 0.411 3.385 0.00 0.00 -0.018 C ENDBRANCH 20 22 ENDBRANCH 17 18 ENDBRANCH 13 17 ENDBRANCH 6 11 BRANCH 8 26 ATOM 26 C LIG 1 0.648 4.252 -1.506 0.00 0.00 +0.067 A ATOM 27 C LIG 1 1.575 5.098 -2.132 0.00 0.00 +0.028 A ATOM 28 C LIG 1 1.732 6.414 -1.694 0.00 0.00 +0.002 A ATOM 29 C LIG 1 0.982 6.886 -0.618 0.00 0.00 +0.000 A ATOM 30 C LIG 1 0.082 6.041 0.030 0.00 0.00 +0.002 A ATOM 31 C LIG 1 -0.081 4.723 -0.405 0.00 0.00 +0.028 A ENDBRANCH 8 26 BRANCH 7 32 ATOM 32 N LIG 1 -2.664 -1.319 -0.305 0.00 0.00 -0.299 N ATOM 33 H LIG 1 -3.568 -1.232 -0.761 0.00 0.00 +0.150 HD ATOM 34 C LIG 1 -2.601 -2.063 0.853 0.00 0.00 +0.245 C ATOM 35 O LIG 1 -1.733 -1.911 1.704 0.00 0.00 -0.270 OA BRANCH 34 36 ATOM 36 C LIG 1 -3.688 -3.061 1.065 0.00 0.00 +0.037 A ATOM 37 C LIG 1 -3.949 -3.490 2.375 0.00 0.00 +0.025 A ATOM 38 C LIG 1 -4.961 -4.427 2.637 0.00 0.00 +0.056 A ATOM 39 C LIG 1 -5.697 -4.947 1.562 0.00 0.00 +0.012 A ATOM 40 C LIG 1 -5.432 -4.534 0.256 0.00 0.00 +0.001 A ATOM 41 C LIG 1 -4.429 -3.596 0.005 0.00 0.00 +0.013 A BRANCH 38 42 ATOM 42 C LIG 1 -5.220 -4.891 4.050 0.00 0.00 +0.417 C ATOM 43 F LIG 1 -6.474 -5.395 4.226 0.00 0.00 -0.166 F ATOM 44 F LIG 1 -5.090 -3.895 4.969 0.00 0.00 -0.166 F ATOM 45 F LIG 1 -4.364 -5.876 4.437 0.00 0.00 -0.166 F ENDBRANCH 38 42 ENDBRANCH 34 36 ENDBRANCH 7 32 BRANCH 1 47 ATOM 46 C LIG 1 -3.006 3.063 -3.450 0.00 0.00 +0.025 C ATOM 47 C LIG 1 -2.625 3.277 -1.990 0.00 0.00 +0.112 C ENDBRANCH 1 47 TORSDOF 9