REMARK Name = BDB044261 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.359 -0.997 0.447 0.00 0.00 +0.216 C ATOM 2 N LIG 1 -1.427 -1.342 1.246 0.00 0.00 -0.304 N ATOM 3 H LIG 1 -1.512 -0.828 2.118 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 -0.336 -1.159 -0.769 0.00 0.00 -0.276 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 -2.703 -1.722 0.645 0.00 0.00 +0.159 C BRANCH 5 6 ATOM 6 C LIG 1 -3.550 -0.433 0.544 0.00 0.00 +0.234 C ATOM 7 N LIG 1 -4.558 -0.481 -0.395 0.00 0.00 -0.302 N ATOM 8 H LIG 1 -4.848 -1.404 -0.704 0.00 0.00 +0.150 HD ATOM 9 O LIG 1 -3.353 0.540 1.271 0.00 0.00 -0.274 OA BRANCH 7 10 ATOM 10 C LIG 1 -5.616 0.533 -0.414 0.00 0.00 +0.163 C BRANCH 10 11 ATOM 11 C LIG 1 -6.826 -0.094 0.305 0.00 0.00 +0.231 C ATOM 12 O LIG 1 -6.990 -1.310 0.400 0.00 0.00 -0.274 OA ATOM 13 N LIG 1 -7.746 0.770 0.820 0.00 0.00 -0.328 N ATOM 14 H LIG 1 -7.757 1.754 0.578 0.00 0.00 +0.145 HD ATOM 15 H LIG 1 -8.585 0.375 1.224 0.00 0.00 +0.145 HD ENDBRANCH 10 11 BRANCH 10 16 ATOM 16 C LIG 1 -5.971 0.905 -1.860 0.00 0.00 +0.067 C BRANCH 16 17 ATOM 17 C LIG 1 -6.855 2.125 -1.972 0.00 0.00 -0.045 A ATOM 18 C LIG 1 -8.197 2.000 -2.359 0.00 0.00 +0.004 A ATOM 19 C LIG 1 -9.019 3.125 -2.433 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -8.508 4.384 -2.125 0.00 0.00 +0.000 A ATOM 21 C LIG 1 -7.174 4.521 -1.746 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -6.350 3.398 -1.671 0.00 0.00 +0.004 A ENDBRANCH 16 17 ENDBRANCH 10 16 ENDBRANCH 7 10 ENDBRANCH 5 6 BRANCH 5 23 ATOM 23 C LIG 1 -3.450 -2.755 1.504 0.00 0.00 +0.034 C BRANCH 23 24 ATOM 24 C LIG 1 -2.950 -4.212 1.418 0.00 0.00 -0.015 C ATOM 25 C LIG 1 -3.100 -4.796 0.013 0.00 0.00 +0.007 C ATOM 26 C LIG 1 -1.519 -4.394 1.921 0.00 0.00 +0.007 C ENDBRANCH 23 24 ENDBRANCH 5 23 ENDBRANCH 2 5 BRANCH 1 27 ATOM 27 C LIG 1 0.784 -0.364 1.212 0.00 0.00 +0.129 C BRANCH 27 28 ATOM 28 C LIG 1 2.061 -0.352 0.372 0.00 0.00 +0.143 C BRANCH 28 29 ATOM 29 O LIG 1 1.938 0.508 -0.767 0.00 0.00 -0.389 OA ATOM 30 H LIG 1 1.181 0.158 -1.285 0.00 0.00 +0.210 HD ENDBRANCH 28 29 BRANCH 28 31 ATOM 31 C LIG 1 3.323 0.033 1.179 0.00 0.00 +0.102 C BRANCH 31 32 ATOM 32 N LIG 1 4.487 -0.003 0.294 0.00 0.00 -0.309 N ATOM 33 H LIG 1 4.319 0.248 -0.674 0.00 0.00 +0.149 HD ATOM 34 C LIG 1 5.744 -0.392 0.709 0.00 0.00 +0.231 C ATOM 35 O LIG 1 6.001 -0.692 1.870 0.00 0.00 -0.274 OA BRANCH 34 36 ATOM 36 C LIG 1 6.793 -0.384 -0.424 0.00 0.00 +0.143 C BRANCH 36 37 ATOM 37 N LIG 1 7.065 1.027 -0.829 0.00 0.00 -0.320 NA ATOM 38 H LIG 1 7.397 1.523 0.004 0.00 0.00 +0.119 HD ATOM 39 H LIG 1 6.174 1.472 -1.056 0.00 0.00 +0.119 HD ENDBRANCH 36 37 BRANCH 36 40 ATOM 40 C LIG 1 8.080 -1.102 0.030 0.00 0.00 +0.082 C BRANCH 40 41 ATOM 41 C LIG 1 9.063 -1.313 -1.075 0.00 0.00 +0.037 A ATOM 42 N LIG 1 9.350 -0.352 -2.015 0.00 0.00 -0.348 N ATOM 43 H LIG 1 8.909 0.559 -2.067 0.00 0.00 +0.166 HD ATOM 44 C LIG 1 10.280 -0.868 -2.867 0.00 0.00 +0.196 A ATOM 45 N LIG 1 10.616 -2.092 -2.528 0.00 0.00 -0.244 NA ATOM 46 C LIG 1 9.869 -2.378 -1.413 0.00 0.00 +0.133 A ENDBRANCH 40 41 ENDBRANCH 36 40 ENDBRANCH 34 36 ENDBRANCH 31 32 BRANCH 31 47 ATOM 47 C LIG 1 3.280 1.319 2.042 0.00 0.00 +0.028 C BRANCH 47 49 ATOM 48 C LIG 1 1.675 3.120 1.124 0.00 0.00 +0.007 C ATOM 49 C LIG 1 3.119 2.734 1.440 0.00 0.00 -0.015 C ATOM 50 C LIG 1 4.035 3.040 0.261 0.00 0.00 +0.007 C ENDBRANCH 47 49 ENDBRANCH 31 47 ENDBRANCH 28 31 ENDBRANCH 27 28 ENDBRANCH 1 27 TORSDOF 19