REMARK Name = BDB044204 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.371 1.121 1.707 0.00 0.00 +0.156 C ATOM 2 C LIG 1 0.031 2.022 2.884 0.00 0.00 +0.038 C ENDROOT BRANCH 1 5 ATOM 3 N LIG 1 -1.832 0.107 1.324 0.00 0.00 -0.308 N ATOM 4 H LIG 1 -1.631 -0.439 2.155 0.00 0.00 +0.149 HD ATOM 5 C LIG 1 -0.852 0.916 0.797 0.00 0.00 +0.233 C ATOM 6 O LIG 1 -0.936 1.450 -0.310 0.00 0.00 -0.274 OA BRANCH 3 7 ATOM 7 C LIG 1 -3.003 -0.317 0.544 0.00 0.00 +0.104 C BRANCH 7 8 ATOM 8 C LIG 1 -2.558 -1.445 -0.419 0.00 0.00 +0.028 C BRANCH 8 9 ATOM 9 C LIG 1 -3.645 -2.022 -1.356 0.00 0.00 -0.009 C ATOM 10 C LIG 1 -3.028 -3.081 -2.300 0.00 0.00 +0.003 C ATOM 11 C LIG 1 -2.847 -2.611 -3.747 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -2.464 -1.140 -3.834 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -3.496 -0.229 -3.167 0.00 0.00 +0.000 C ATOM 14 C LIG 1 -4.393 -0.955 -2.165 0.00 0.00 +0.003 C ENDBRANCH 8 9 ENDBRANCH 7 8 BRANCH 7 15 ATOM 15 C LIG 1 -4.136 -0.758 1.512 0.00 0.00 +0.163 C BRANCH 15 16 ATOM 16 O LIG 1 -3.620 -1.735 2.432 0.00 0.00 -0.387 OA ATOM 17 H LIG 1 -3.576 -2.581 1.952 0.00 0.00 +0.210 HD ENDBRANCH 15 16 BRANCH 15 18 ATOM 18 C LIG 1 -4.727 0.438 2.294 0.00 0.00 +0.145 C BRANCH 18 19 ATOM 19 O LIG 1 -5.339 1.352 1.384 0.00 0.00 -0.389 OA ATOM 20 H LIG 1 -5.625 2.128 1.897 0.00 0.00 +0.210 HD ENDBRANCH 18 19 BRANCH 18 21 ATOM 21 C LIG 1 -5.729 0.040 3.396 0.00 0.00 +0.037 C BRANCH 21 23 ATOM 22 C LIG 1 -7.727 -1.233 4.228 0.00 0.00 +0.007 C ATOM 23 C LIG 1 -6.889 -0.895 2.989 0.00 0.00 -0.015 C ATOM 24 C LIG 1 -7.795 -0.304 1.909 0.00 0.00 +0.007 C ENDBRANCH 21 23 ENDBRANCH 18 21 ENDBRANCH 15 18 ENDBRANCH 7 15 ENDBRANCH 3 7 ENDBRANCH 1 5 BRANCH 1 25 ATOM 25 N LIG 1 1.426 1.705 0.888 0.00 0.00 -0.303 N ATOM 26 H LIG 1 1.109 2.211 0.066 0.00 0.00 +0.149 HD ATOM 27 C LIG 1 2.726 1.263 0.963 0.00 0.00 +0.234 C ATOM 28 O LIG 1 3.113 0.503 1.852 0.00 0.00 -0.274 OA BRANCH 27 29 ATOM 29 C LIG 1 3.673 1.813 -0.122 0.00 0.00 +0.166 C BRANCH 29 30 ATOM 30 N LIG 1 5.024 1.376 0.199 0.00 0.00 -0.269 N ATOM 31 H LIG 1 5.138 0.619 0.864 0.00 0.00 +0.153 HD ATOM 32 C LIG 1 6.139 1.988 -0.269 0.00 0.00 +0.401 C ATOM 33 O LIG 1 6.138 2.943 -1.028 0.00 0.00 -0.226 OA BRANCH 32 34 ATOM 34 O LIG 1 7.226 1.362 0.234 0.00 0.00 -0.445 OA BRANCH 34 35 ATOM 35 C LIG 1 8.562 1.804 -0.114 0.00 0.00 +0.107 C ATOM 36 C LIG 1 9.498 0.852 0.647 0.00 0.00 +0.055 C ATOM 37 C LIG 1 8.821 3.235 0.369 0.00 0.00 +0.055 C ATOM 38 C LIG 1 8.825 1.650 -1.617 0.00 0.00 +0.055 C ENDBRANCH 34 35 ENDBRANCH 32 34 ENDBRANCH 29 30 BRANCH 29 39 ATOM 39 C LIG 1 3.240 1.429 -1.551 0.00 0.00 +0.067 C BRANCH 39 40 ATOM 40 C LIG 1 3.021 -0.050 -1.787 0.00 0.00 -0.045 A ATOM 41 C LIG 1 1.722 -0.572 -1.872 0.00 0.00 +0.004 A ATOM 42 C LIG 1 1.518 -1.937 -2.078 0.00 0.00 +0.000 A ATOM 43 C LIG 1 2.608 -2.794 -2.207 0.00 0.00 +0.000 A ATOM 44 C LIG 1 3.904 -2.286 -2.134 0.00 0.00 +0.000 A ATOM 45 C LIG 1 4.110 -0.921 -1.929 0.00 0.00 +0.004 A ENDBRANCH 39 40 ENDBRANCH 29 39 ENDBRANCH 27 29 ENDBRANCH 1 25 TORSDOF 17