REMARK Name = BDB054080 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.344 0.223 -0.130 0.00 0.00 +0.121 A ATOM 2 C LIG 1 -2.736 0.260 -0.087 0.00 0.00 +0.152 A ATOM 3 O LIG 1 -3.566 0.851 -1.019 0.00 0.00 -0.458 OA ATOM 4 C LIG 1 -4.875 0.545 -0.666 0.00 0.00 +0.127 C ATOM 5 C LIG 1 -4.944 -0.100 0.703 0.00 0.00 +0.117 C ATOM 6 C LIG 1 -5.535 0.839 1.759 0.00 0.00 +0.033 C ATOM 7 C LIG 1 -5.819 -1.336 0.522 0.00 0.00 +0.169 C ATOM 8 O LIG 1 -5.539 -2.439 0.999 0.00 0.00 -0.295 OA ATOM 9 C LIG 1 -7.144 -1.127 -0.190 0.00 0.00 +0.192 C ATOM 10 C LIG 1 -7.177 0.072 -1.115 0.00 0.00 +0.177 C ATOM 11 O LIG 1 -8.230 0.524 -1.560 0.00 0.00 -0.291 OA ATOM 12 C LIG 1 -5.895 0.687 -1.516 0.00 0.00 +0.090 C ATOM 13 C LIG 1 -3.481 -0.333 0.942 0.00 0.00 +0.058 A ATOM 14 C LIG 1 -2.834 -0.962 1.982 0.00 0.00 +0.128 A ATOM 15 C LIG 1 -1.442 -1.036 1.977 0.00 0.00 +0.092 A ATOM 16 C LIG 1 -0.692 -0.443 0.936 0.00 0.00 +0.139 A ENDROOT BRANCH 1 19 ATOM 17 N LIG 1 0.716 0.687 -1.374 0.00 0.00 -0.307 N ATOM 18 H LIG 1 1.168 0.069 -0.708 0.00 0.00 +0.149 HD ATOM 19 C LIG 1 -0.634 0.906 -1.264 0.00 0.00 +0.251 C ATOM 20 O LIG 1 -1.230 1.636 -2.049 0.00 0.00 -0.270 OA BRANCH 17 21 ATOM 21 C LIG 1 1.529 1.318 -2.384 0.00 0.00 +0.140 C BRANCH 21 29 ATOM 22 C LIG 1 4.964 2.011 -0.918 0.00 0.00 -0.046 A ATOM 23 C LIG 1 5.674 0.866 -1.291 0.00 0.00 +0.012 A ATOM 24 C LIG 1 5.067 -0.164 -2.029 0.00 0.00 -0.017 A ATOM 25 C LIG 1 3.708 -0.052 -2.417 0.00 0.00 -0.013 A ATOM 26 C LIG 1 3.140 -1.135 -3.127 0.00 0.00 +0.009 A ATOM 27 C LIG 1 3.885 -2.270 -3.455 0.00 0.00 +0.001 A ATOM 28 C LIG 1 5.218 -2.357 -3.080 0.00 0.00 +0.001 A ATOM 29 C LIG 1 2.994 1.126 -2.064 0.00 0.00 -0.022 A ATOM 30 C LIG 1 5.804 -1.310 -2.370 0.00 0.00 +0.008 A ATOM 31 C LIG 1 3.631 2.133 -1.314 0.00 0.00 +0.009 A BRANCH 22 32 ATOM 32 C LIG 1 5.620 3.082 -0.080 0.00 0.00 +0.046 C BRANCH 32 33 ATOM 33 C LIG 1 5.058 3.169 1.338 0.00 0.00 +0.125 C BRANCH 33 34 ATOM 34 C LIG 1 5.246 1.899 2.130 0.00 0.00 +0.307 C ATOM 35 O LIG 1 4.340 1.317 2.714 0.00 0.00 -0.251 OA BRANCH 34 37 ATOM 36 C LIG 1 6.807 0.332 2.891 0.00 0.00 +0.280 C ATOM 37 O LIG 1 6.556 1.529 2.153 0.00 0.00 -0.468 OA ENDBRANCH 34 37 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 22 32 ENDBRANCH 21 29 ENDBRANCH 17 21 ENDBRANCH 1 19 BRANCH 9 38 ATOM 38 C LIG 1 -7.546 -2.371 -0.947 0.00 0.00 +0.148 C ATOM 39 O LIG 1 -7.097 -2.616 -2.068 0.00 0.00 -0.296 OA ATOM 40 C LIG 1 -8.492 -3.320 -0.259 0.00 0.00 +0.087 C ENDBRANCH 9 38 BRANCH 14 41 ATOM 41 O LIG 1 -3.566 -1.476 3.005 0.00 0.00 -0.506 OA ATOM 42 H LIG 1 -3.028 -2.125 3.489 0.00 0.00 +0.292 HD ENDBRANCH 14 41 BRANCH 16 43 ATOM 43 O LIG 1 0.679 -0.535 0.898 0.00 0.00 -0.494 OA ATOM 44 C LIG 1 1.362 -0.608 2.148 0.00 0.00 +0.277 C ENDBRANCH 16 43 TORSDOF 10