REMARK Name = BDB053501 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.676 -0.624 -1.140 0.00 0.00 +0.080 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -0.434 0.740 -1.632 0.00 0.00 -0.325 NA ATOM 3 H LIG 1 -1.211 1.044 -2.214 0.00 0.00 +0.119 HD ATOM 4 H LIG 1 -0.463 1.358 -0.815 0.00 0.00 +0.119 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 -1.985 -0.689 -0.283 0.00 0.00 +0.132 C BRANCH 5 6 ATOM 6 O LIG 1 -1.878 0.267 0.773 0.00 0.00 -0.390 OA ATOM 7 H LIG 1 -2.585 0.942 0.681 0.00 0.00 +0.210 HD ENDBRANCH 5 6 BRANCH 5 8 ATOM 8 C LIG 1 -3.253 -0.495 -1.141 0.00 0.00 +0.046 C BRANCH 8 9 ATOM 9 C LIG 1 -4.637 -0.643 -0.446 0.00 0.00 +0.080 C BRANCH 9 10 ATOM 10 C LIG 1 -5.012 0.646 0.295 0.00 0.00 +0.216 C ATOM 11 N LIG 1 -6.353 0.785 0.574 0.00 0.00 -0.315 N ATOM 12 H LIG 1 -6.941 -0.028 0.473 0.00 0.00 +0.149 HD ATOM 13 O LIG 1 -4.178 1.494 0.602 0.00 0.00 -0.276 OA BRANCH 11 14 ATOM 14 C LIG 1 -6.835 1.876 1.402 0.00 0.00 +0.111 C BRANCH 14 15 ATOM 15 C LIG 1 -8.351 2.159 1.264 0.00 0.00 -0.007 C ATOM 16 C LIG 1 -8.714 3.311 2.225 0.00 0.00 +0.014 C ATOM 17 C LIG 1 -8.655 2.627 -0.176 0.00 0.00 +0.014 C BRANCH 15 18 ATOM 18 C LIG 1 -9.234 0.919 1.562 0.00 0.00 +0.085 C BRANCH 18 19 ATOM 19 N LIG 1 -9.065 0.326 2.884 0.00 0.00 -0.329 NA ATOM 20 H LIG 1 -8.088 0.103 3.067 0.00 0.00 +0.118 HD ATOM 21 H LIG 1 -9.351 0.986 3.607 0.00 0.00 +0.118 HD ENDBRANCH 18 19 ENDBRANCH 15 18 ENDBRANCH 14 15 ENDBRANCH 11 14 ENDBRANCH 9 10 BRANCH 9 22 ATOM 22 C LIG 1 -4.773 -1.950 0.387 0.00 0.00 -0.005 C ATOM 23 C LIG 1 -6.151 -2.606 0.220 0.00 0.00 +0.008 C ATOM 24 C LIG 1 -4.476 -1.786 1.881 0.00 0.00 +0.008 C ENDBRANCH 9 22 ENDBRANCH 8 9 ENDBRANCH 5 8 ENDBRANCH 1 5 BRANCH 1 25 ATOM 25 C LIG 1 0.530 -1.096 -0.298 0.00 0.00 +0.025 C BRANCH 25 26 ATOM 26 C LIG 1 1.918 -1.262 -0.989 0.00 0.00 -0.003 C BRANCH 26 27 ATOM 27 C LIG 1 1.877 -2.295 -2.160 0.00 0.00 -0.014 C ATOM 28 C LIG 1 3.153 -3.148 -2.198 0.00 0.00 +0.007 C ATOM 29 C LIG 1 1.634 -1.709 -3.554 0.00 0.00 +0.007 C ENDBRANCH 26 27 BRANCH 26 30 ATOM 30 C LIG 1 2.569 0.107 -1.306 0.00 0.00 +0.039 C BRANCH 30 35 ATOM 31 C LIG 1 6.244 -0.194 -0.295 0.00 0.00 +0.162 A ATOM 32 C LIG 1 6.902 0.052 -1.511 0.00 0.00 +0.162 A ATOM 33 C LIG 1 6.142 0.346 -2.646 0.00 0.00 +0.049 A ATOM 34 C LIG 1 4.744 0.372 -2.576 0.00 0.00 +0.007 A ATOM 35 C LIG 1 4.081 0.087 -1.377 0.00 0.00 -0.043 A ATOM 36 C LIG 1 4.845 -0.192 -0.235 0.00 0.00 +0.053 A BRANCH 32 37 ATOM 37 O LIG 1 8.274 0.019 -1.475 0.00 0.00 -0.491 OA ATOM 38 C LIG 1 8.954 0.050 -2.721 0.00 0.00 +0.277 C ENDBRANCH 32 37 BRANCH 31 39 ATOM 39 O LIG 1 7.025 -0.489 0.796 0.00 0.00 -0.488 OA BRANCH 39 40 ATOM 40 C LIG 1 6.602 0.135 2.010 0.00 0.00 +0.231 C BRANCH 40 41 ATOM 41 C LIG 1 7.795 0.237 2.953 0.00 0.00 +0.069 C BRANCH 41 42 ATOM 42 C LIG 1 8.919 1.071 2.355 0.00 0.00 +0.163 C BRANCH 42 44 ATOM 43 C LIG 1 11.041 1.965 2.844 0.00 0.00 +0.193 C ATOM 44 O LIG 1 9.926 1.246 3.354 0.00 0.00 -0.383 OA ENDBRANCH 42 44 ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 31 39 ENDBRANCH 30 35 ENDBRANCH 26 30 ENDBRANCH 25 26 ENDBRANCH 1 25 TORSDOF 22