REMARK Name = BDB054742 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.735 1.046 1.158 0.00 0.00 +0.134 A ATOM 2 C LIG 1 -3.696 2.446 1.149 0.00 0.00 +0.078 A ATOM 3 C LIG 1 -2.566 3.083 0.621 0.00 0.00 +0.017 A ATOM 4 C LIG 1 -1.477 2.338 0.154 0.00 0.00 +0.009 A ATOM 5 C LIG 1 -1.481 0.935 0.210 0.00 0.00 -0.011 A ATOM 6 C LIG 1 -2.625 0.305 0.728 0.00 0.00 +0.055 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 -0.317 0.152 -0.249 0.00 0.00 +0.022 A ATOM 8 C LIG 1 -0.406 -0.893 -1.186 0.00 0.00 +0.124 A ATOM 9 N LIG 1 0.654 -1.614 -1.597 0.00 0.00 -0.239 NA ATOM 10 C LIG 1 1.865 -1.294 -1.082 0.00 0.00 +0.122 A ATOM 11 C LIG 1 2.090 -0.280 -0.158 0.00 0.00 +0.008 A ATOM 12 C LIG 1 0.966 0.443 0.255 0.00 0.00 +0.022 A BRANCH 11 13 ATOM 13 C LIG 1 3.442 0.010 0.328 0.00 0.00 +0.021 A ATOM 14 S LIG 1 3.724 0.356 1.984 0.00 0.00 -0.096 S ATOM 15 C LIG 1 5.404 0.536 1.737 0.00 0.00 +0.050 A ATOM 16 C LIG 1 5.779 0.329 0.424 0.00 0.00 -0.026 A ATOM 17 C LIG 1 4.629 0.027 -0.383 0.00 0.00 +0.021 A BRANCH 16 18 ATOM 18 C LIG 1 7.188 0.426 -0.096 0.00 0.00 +0.119 C BRANCH 18 19 ATOM 19 N LIG 1 7.582 -0.830 -0.754 0.00 0.00 -0.304 NA ATOM 20 C LIG 1 7.789 -1.907 0.220 0.00 0.00 +0.104 C ATOM 21 C LIG 1 8.809 -0.623 -1.527 0.00 0.00 +0.104 C ENDBRANCH 18 19 ENDBRANCH 16 18 ENDBRANCH 11 13 BRANCH 8 22 ATOM 22 N LIG 1 -1.620 -1.286 -1.751 0.00 0.00 -0.343 N ATOM 23 H LIG 1 -2.111 -0.496 -2.159 0.00 0.00 +0.144 HD ATOM 24 H LIG 1 -1.407 -1.999 -2.445 0.00 0.00 +0.144 HD ENDBRANCH 8 22 ENDBRANCH 5 7 BRANCH 2 25 ATOM 25 C LIG 1 -4.784 3.319 1.672 0.00 0.00 +0.245 C ATOM 26 O LIG 1 -4.878 4.495 1.343 0.00 0.00 -0.270 OA ATOM 27 N LIG 1 -5.657 2.778 2.570 0.00 0.00 -0.325 N ATOM 28 H LIG 1 -6.368 3.374 2.969 0.00 0.00 +0.145 HD ATOM 29 H LIG 1 -5.573 1.818 2.885 0.00 0.00 +0.145 HD ENDBRANCH 2 25 BRANCH 1 30 ATOM 30 O LIG 1 -4.834 0.363 1.622 0.00 0.00 -0.484 OA BRANCH 30 32 ATOM 31 C LIG 1 -7.080 0.085 0.837 0.00 0.00 +0.056 C ATOM 32 C LIG 1 -5.609 -0.196 0.540 0.00 0.00 +0.193 C BRANCH 32 33 ATOM 33 C LIG 1 -5.379 -1.687 0.522 0.00 0.00 +0.021 C ATOM 34 C LIG 1 -5.117 -2.464 -0.547 0.00 0.00 +0.084 C BRANCH 34 35 ATOM 35 C LIG 1 -4.970 -2.083 -1.984 0.00 0.00 +0.411 C ATOM 36 F LIG 1 -4.104 -2.904 -2.629 0.00 0.00 -0.166 F ATOM 37 F LIG 1 -6.156 -2.181 -2.633 0.00 0.00 -0.166 F ATOM 38 F LIG 1 -4.525 -0.817 -2.168 0.00 0.00 -0.166 F ENDBRANCH 34 35 ENDBRANCH 32 33 ENDBRANCH 30 32 ENDBRANCH 1 30 TORSDOF 10