REMARK Name = BDB041887 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.770 -1.982 1.215 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -1.932 -2.481 -0.091 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -2.212 -1.692 -1.190 0.00 0.00 +0.022 A ATOM 4 C LIG 1 -1.982 -2.514 -2.302 0.00 0.00 +0.141 A ATOM 5 N LIG 1 -1.606 -3.741 -1.946 0.00 0.00 -0.173 NA ATOM 6 C LIG 1 -2.592 -0.261 -1.087 0.00 0.00 +0.085 C ATOM 7 C LIG 1 -3.031 0.037 0.363 0.00 0.00 +0.172 C ATOM 8 N LIG 1 -1.774 -3.775 -0.592 0.00 0.00 -0.218 N ATOM 9 C LIG 1 -2.077 -0.615 1.397 0.00 0.00 +0.242 C ATOM 10 O LIG 1 -1.656 0.045 2.354 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -1.409 0.559 -1.572 0.00 0.00 -0.018 A ATOM 12 C LIG 1 -0.103 0.445 -1.068 0.00 0.00 +0.030 A ATOM 13 C LIG 1 0.923 1.274 -1.533 0.00 0.00 +0.052 A ATOM 14 C LIG 1 0.590 2.213 -2.502 0.00 0.00 +0.134 A ATOM 15 N LIG 1 -0.661 2.369 -3.005 0.00 0.00 -0.261 NA ATOM 16 C LIG 1 -1.622 1.546 -2.533 0.00 0.00 +0.115 A BRANCH 13 17 ATOM 17 N LIG 1 2.206 1.101 -0.972 0.00 0.00 -0.281 N ATOM 18 H LIG 1 2.289 0.384 -0.264 0.00 0.00 +0.155 HD ATOM 19 C LIG 1 3.358 1.763 -1.338 0.00 0.00 +0.241 C ATOM 20 O LIG 1 3.479 2.596 -2.225 0.00 0.00 -0.271 OA BRANCH 19 21 ATOM 21 C LIG 1 4.521 1.336 -0.511 0.00 0.00 +0.064 C ATOM 22 C LIG 1 5.772 1.499 -0.969 0.00 0.00 -0.007 C BRANCH 22 23 ATOM 23 C LIG 1 7.001 1.116 -0.198 0.00 0.00 +0.111 C BRANCH 23 24 ATOM 24 N LIG 1 7.554 -0.167 -0.651 0.00 0.00 -0.305 NA ATOM 25 C LIG 1 8.201 -0.045 -1.963 0.00 0.00 +0.104 C ATOM 26 C LIG 1 8.526 -0.668 0.325 0.00 0.00 +0.104 C ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 19 21 ENDBRANCH 13 17 ENDBRANCH 6 11 BRANCH 8 27 ATOM 27 C LIG 1 -1.898 -5.034 0.053 0.00 0.00 +0.067 A ATOM 28 C LIG 1 -1.318 -6.169 -0.531 0.00 0.00 +0.028 A ATOM 29 C LIG 1 -1.449 -7.417 0.082 0.00 0.00 +0.002 A ATOM 30 C LIG 1 -2.178 -7.541 1.264 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -2.788 -6.422 1.828 0.00 0.00 +0.002 A ATOM 32 C LIG 1 -2.657 -5.171 1.221 0.00 0.00 +0.028 A ENDBRANCH 8 27 BRANCH 7 33 ATOM 33 N LIG 1 -3.158 1.467 0.646 0.00 0.00 -0.299 N ATOM 34 H LIG 1 -2.608 1.833 1.418 0.00 0.00 +0.150 HD ATOM 35 C LIG 1 -4.145 2.226 0.066 0.00 0.00 +0.245 C ATOM 36 O LIG 1 -4.977 1.767 -0.707 0.00 0.00 -0.270 OA BRANCH 35 37 ATOM 37 C LIG 1 -4.162 3.659 0.439 0.00 0.00 +0.037 A ATOM 38 C LIG 1 -2.972 4.393 0.533 0.00 0.00 +0.025 A ATOM 39 C LIG 1 -3.009 5.755 0.875 0.00 0.00 +0.056 A ATOM 40 C LIG 1 -4.255 6.364 1.110 0.00 0.00 +0.012 A ATOM 41 C LIG 1 -5.438 5.631 1.003 0.00 0.00 +0.001 A ATOM 42 C LIG 1 -5.394 4.280 0.660 0.00 0.00 +0.013 A BRANCH 39 43 ATOM 43 C LIG 1 -1.739 6.569 0.942 0.00 0.00 +0.417 C ATOM 44 F LIG 1 -1.486 7.233 -0.218 0.00 0.00 -0.166 F ATOM 45 F LIG 1 -1.772 7.518 1.919 0.00 0.00 -0.166 F ATOM 46 F LIG 1 -0.634 5.815 1.198 0.00 0.00 -0.166 F ENDBRANCH 39 43 ENDBRANCH 35 37 ENDBRANCH 7 33 BRANCH 1 48 ATOM 47 C LIG 1 -1.501 -2.776 3.576 0.00 0.00 +0.025 C ATOM 48 C LIG 1 -0.869 -2.593 2.202 0.00 0.00 +0.112 C ENDBRANCH 1 48 TORSDOF 10