REMARK Name = BDB044448 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.314 -0.715 -0.218 0.00 0.00 +0.165 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 1.552 -0.090 -0.673 0.00 0.00 -0.302 N ATOM 3 H LIG 1 1.681 0.886 -0.411 0.00 0.00 +0.150 HD ATOM 4 C LIG 1 2.487 -0.739 -1.434 0.00 0.00 +0.234 C ATOM 5 O LIG 1 2.345 -1.900 -1.819 0.00 0.00 -0.274 OA BRANCH 4 6 ATOM 6 C LIG 1 3.719 0.107 -1.811 0.00 0.00 +0.163 C BRANCH 6 7 ATOM 7 N LIG 1 4.855 -0.818 -1.876 0.00 0.00 -0.304 N ATOM 8 H LIG 1 4.729 -1.598 -2.513 0.00 0.00 +0.149 HD ATOM 9 C LIG 1 5.584 -1.093 -0.733 0.00 0.00 +0.214 C ATOM 10 O LIG 1 5.466 -0.450 0.302 0.00 0.00 -0.276 OA BRANCH 9 11 ATOM 11 C LIG 1 6.537 -2.266 -0.925 0.00 0.00 +0.102 C BRANCH 11 12 ATOM 12 C LIG 1 7.394 -2.694 0.290 0.00 0.00 -0.029 C ATOM 13 C LIG 1 8.258 -3.897 -0.145 0.00 0.00 +0.011 C ATOM 14 C LIG 1 8.339 -1.568 0.740 0.00 0.00 +0.011 C ATOM 15 C LIG 1 6.514 -3.143 1.469 0.00 0.00 +0.011 C ENDBRANCH 11 12 ENDBRANCH 9 11 ENDBRANCH 6 7 BRANCH 6 16 ATOM 16 C LIG 1 3.497 0.788 -3.168 0.00 0.00 +0.067 C BRANCH 16 17 ATOM 17 C LIG 1 2.429 1.855 -3.136 0.00 0.00 -0.045 A ATOM 18 C LIG 1 2.683 3.097 -2.539 0.00 0.00 +0.004 A ATOM 19 C LIG 1 1.680 4.064 -2.469 0.00 0.00 +0.000 A ATOM 20 C LIG 1 0.417 3.801 -2.997 0.00 0.00 +0.000 A ATOM 21 C LIG 1 0.155 2.572 -3.597 0.00 0.00 +0.000 A ATOM 22 C LIG 1 1.156 1.602 -3.668 0.00 0.00 +0.004 A ENDBRANCH 16 17 ENDBRANCH 6 16 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 25 ATOM 23 N LIG 1 -1.938 0.037 0.455 0.00 0.00 -0.308 N ATOM 24 H LIG 1 -2.177 -0.947 0.455 0.00 0.00 +0.149 HD ATOM 25 C LIG 1 -0.619 0.406 0.282 0.00 0.00 +0.234 C ATOM 26 O LIG 1 -0.222 1.557 0.471 0.00 0.00 -0.274 OA BRANCH 23 27 ATOM 27 C LIG 1 -2.923 0.975 0.978 0.00 0.00 +0.102 C BRANCH 27 28 ATOM 28 C LIG 1 -2.892 1.019 2.534 0.00 0.00 +0.139 C BRANCH 28 29 ATOM 29 O LIG 1 -3.785 2.032 3.028 0.00 0.00 -0.390 OA ATOM 30 H LIG 1 -3.433 2.885 2.709 0.00 0.00 +0.210 HD ENDBRANCH 28 29 BRANCH 28 31 ATOM 31 C LIG 1 -3.141 -0.300 3.299 0.00 0.00 +0.073 C BRANCH 31 33 ATOM 32 C LIG 1 -4.229 -2.333 2.369 0.00 0.00 +0.017 C ATOM 33 C LIG 1 -4.354 -1.126 2.954 0.00 0.00 +0.010 C BRANCH 33 34 ATOM 34 C LIG 1 -5.747 -0.714 3.342 0.00 0.00 +0.239 C ATOM 35 N LIG 1 -5.870 0.539 3.879 0.00 0.00 -0.315 N ATOM 36 H LIG 1 -5.095 1.194 3.774 0.00 0.00 +0.149 HD ATOM 37 C LIG 1 -7.163 1.093 4.181 0.00 0.00 +0.128 C ATOM 38 O LIG 1 -6.708 -1.460 3.175 0.00 0.00 -0.271 OA ENDBRANCH 33 34 ENDBRANCH 31 33 ENDBRANCH 28 31 ENDBRANCH 27 28 BRANCH 27 39 ATOM 39 C LIG 1 -4.316 0.734 0.357 0.00 0.00 +0.028 C BRANCH 39 40 ATOM 40 C LIG 1 -4.479 1.317 -1.067 0.00 0.00 -0.009 C ATOM 41 C LIG 1 -3.543 0.662 -2.102 0.00 0.00 +0.003 C ATOM 42 C LIG 1 -4.047 0.758 -3.545 0.00 0.00 +0.000 C ATOM 43 C LIG 1 -4.944 1.967 -3.759 0.00 0.00 +0.000 C ATOM 44 C LIG 1 -6.180 1.917 -2.860 0.00 0.00 +0.000 C ATOM 45 C LIG 1 -5.940 1.202 -1.527 0.00 0.00 +0.003 C ENDBRANCH 39 40 ENDBRANCH 27 39 ENDBRANCH 23 27 ENDBRANCH 1 25 BRANCH 1 46 ATOM 46 C LIG 1 0.532 -1.801 0.844 0.00 0.00 +0.088 C BRANCH 46 47 ATOM 47 C LIG 1 1.133 -1.285 2.104 0.00 0.00 +0.061 A ATOM 48 N LIG 1 0.334 -0.887 3.151 0.00 0.00 -0.241 NA ATOM 49 C LIG 1 1.161 -0.471 4.082 0.00 0.00 +0.196 A ATOM 50 N LIG 1 2.463 -0.585 3.685 0.00 0.00 -0.351 N ATOM 51 H LIG 1 3.277 -0.322 4.223 0.00 0.00 +0.166 HD ATOM 52 C LIG 1 2.461 -1.114 2.426 0.00 0.00 +0.107 A ENDBRANCH 46 47 ENDBRANCH 1 46 TORSDOF 18