REMARK Name = BDB041644 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.584 -1.955 -0.909 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -2.306 -0.780 -0.626 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -1.721 0.460 -0.447 0.00 0.00 +0.022 A ATOM 4 C LIG 1 -2.783 1.373 -0.537 0.00 0.00 +0.141 A ATOM 5 N LIG 1 -3.958 0.766 -0.707 0.00 0.00 -0.173 NA ATOM 6 C LIG 1 -0.242 0.629 -0.363 0.00 0.00 +0.083 C ATOM 7 C LIG 1 0.370 -0.712 0.094 0.00 0.00 +0.172 C ATOM 8 N LIG 1 -3.683 -0.562 -0.559 0.00 0.00 -0.218 N ATOM 9 C LIG 1 -0.178 -1.846 -0.813 0.00 0.00 +0.242 C ATOM 10 O LIG 1 0.599 -2.621 -1.382 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 0.010 1.824 0.539 0.00 0.00 -0.037 A ATOM 12 C LIG 1 0.383 3.053 -0.036 0.00 0.00 +0.009 A ATOM 13 C LIG 1 0.617 4.191 0.754 0.00 0.00 -0.029 A ATOM 14 C LIG 1 0.467 4.097 2.141 0.00 0.00 +0.005 A ATOM 15 C LIG 1 0.098 2.887 2.726 0.00 0.00 +0.001 A ATOM 16 C LIG 1 -0.130 1.761 1.934 0.00 0.00 +0.004 A BRANCH 13 17 ATOM 17 C LIG 1 1.006 5.495 0.105 0.00 0.00 +0.147 C BRANCH 17 18 ATOM 18 N LIG 1 -0.114 6.053 -0.683 0.00 0.00 -0.279 N ATOM 19 H LIG 1 -0.995 6.029 -0.160 0.00 0.00 +0.158 HD BRANCH 18 20 ATOM 20 C LIG 1 0.061 7.019 -1.589 0.00 0.00 +0.167 C ATOM 21 N LIG 1 0.214 7.864 -2.363 0.00 0.00 -0.174 NA ENDBRANCH 18 20 ENDBRANCH 17 18 ENDBRANCH 13 17 ENDBRANCH 6 11 BRANCH 8 22 ATOM 22 C LIG 1 -4.742 -1.457 -0.251 0.00 0.00 +0.067 A ATOM 23 C LIG 1 -4.504 -2.632 0.470 0.00 0.00 +0.028 A ATOM 24 C LIG 1 -5.562 -3.490 0.781 0.00 0.00 +0.002 A ATOM 25 C LIG 1 -6.862 -3.169 0.390 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -7.110 -1.982 -0.298 0.00 0.00 +0.002 A ATOM 27 C LIG 1 -6.056 -1.121 -0.609 0.00 0.00 +0.028 A ENDBRANCH 8 22 BRANCH 7 28 ATOM 28 N LIG 1 1.835 -0.722 0.009 0.00 0.00 -0.299 N ATOM 29 H LIG 1 2.213 -1.176 -0.818 0.00 0.00 +0.150 HD ATOM 30 C LIG 1 2.611 -0.724 1.147 0.00 0.00 +0.245 C ATOM 31 O LIG 1 2.151 -0.613 2.278 0.00 0.00 -0.270 OA BRANCH 30 32 ATOM 32 C LIG 1 4.076 -0.911 0.949 0.00 0.00 +0.037 A ATOM 33 C LIG 1 4.717 -0.545 -0.242 0.00 0.00 +0.025 A ATOM 34 C LIG 1 6.105 -0.723 -0.390 0.00 0.00 +0.056 A ATOM 35 C LIG 1 6.836 -1.283 0.669 0.00 0.00 +0.012 A ATOM 36 C LIG 1 6.202 -1.635 1.861 0.00 0.00 +0.001 A ATOM 37 C LIG 1 4.827 -1.444 2.003 0.00 0.00 +0.013 A BRANCH 34 38 ATOM 38 C LIG 1 6.792 -0.346 -1.680 0.00 0.00 +0.417 C ATOM 39 F LIG 1 8.090 0.027 -1.508 0.00 0.00 -0.166 F ATOM 40 F LIG 1 6.186 0.693 -2.319 0.00 0.00 -0.166 F ATOM 41 F LIG 1 6.810 -1.374 -2.572 0.00 0.00 -0.166 F ENDBRANCH 34 38 ENDBRANCH 30 32 ENDBRANCH 7 28 BRANCH 1 43 ATOM 42 C LIG 1 -1.895 -4.427 -1.167 0.00 0.00 +0.025 C ATOM 43 C LIG 1 -2.108 -3.037 -1.754 0.00 0.00 +0.112 C ENDBRANCH 1 43 TORSDOF 9