REMARK Name = BDB052317 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.870 -0.883 -2.493 0.00 0.00 -0.002 A ATOM 2 C LIG 1 -0.486 -0.632 -2.208 0.00 0.00 +0.027 A ATOM 3 C LIG 1 -1.031 0.529 -2.741 0.00 0.00 +0.139 A ATOM 4 N LIG 1 -2.342 0.596 -2.361 0.00 0.00 -0.339 N ATOM 5 H LIG 1 -2.964 1.335 -2.650 0.00 0.00 +0.167 HD ATOM 6 C LIG 1 -2.676 -0.481 -1.567 0.00 0.00 +0.049 A ATOM 7 N LIG 1 -0.417 1.453 -3.502 0.00 0.00 -0.237 NA ATOM 8 C LIG 1 0.882 1.162 -3.740 0.00 0.00 +0.114 A ATOM 9 C LIG 1 -1.530 -1.257 -1.467 0.00 0.00 +0.038 A ATOM 10 C LIG 1 1.562 0.045 -3.276 0.00 0.00 +0.029 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -4.015 -0.679 -1.010 0.00 0.00 -0.001 A ATOM 12 C LIG 1 -4.801 0.410 -0.604 0.00 0.00 +0.015 A ATOM 13 C LIG 1 -6.086 0.220 -0.069 0.00 0.00 -0.033 A ATOM 14 C LIG 1 -6.581 -1.085 0.058 0.00 0.00 +0.005 A ATOM 15 C LIG 1 -5.809 -2.175 -0.336 0.00 0.00 +0.001 A ATOM 16 C LIG 1 -4.533 -1.973 -0.865 0.00 0.00 +0.010 A BRANCH 13 17 ATOM 17 C LIG 1 -6.925 1.403 0.367 0.00 0.00 +0.119 C BRANCH 17 18 ATOM 18 N LIG 1 -7.257 1.374 1.793 0.00 0.00 -0.298 NA ATOM 19 C LIG 1 -6.093 1.564 2.662 0.00 0.00 +0.085 C ATOM 20 C LIG 1 -6.717 1.902 4.008 0.00 0.00 +0.017 C ATOM 21 C LIG 1 -8.097 2.461 3.681 0.00 0.00 +0.017 C ATOM 22 C LIG 1 -8.179 2.448 2.163 0.00 0.00 +0.085 C ENDBRANCH 17 18 ENDBRANCH 13 17 ENDBRANCH 6 11 BRANCH 1 24 ATOM 23 C LIG 1 2.699 -2.220 -1.172 0.00 0.00 +0.100 A ATOM 24 C LIG 1 1.522 -2.062 -1.970 0.00 0.00 +0.028 A ATOM 25 C LIG 1 1.111 -3.345 -2.263 0.00 0.00 +0.117 A ATOM 26 N LIG 1 2.002 -4.172 -1.651 0.00 0.00 -0.271 N ATOM 27 N LIG 1 2.981 -3.524 -1.002 0.00 0.00 -0.171 NA BRANCH 23 31 ATOM 28 C LIG 1 5.230 0.799 0.523 0.00 0.00 +0.035 A ATOM 29 C LIG 1 3.838 0.949 0.539 0.00 0.00 +0.024 A ATOM 30 C LIG 1 3.006 -0.035 -0.008 0.00 0.00 +0.012 A ATOM 31 C LIG 1 3.553 -1.189 -0.582 0.00 0.00 +0.003 A ATOM 32 C LIG 1 4.944 -1.345 -0.576 0.00 0.00 +0.012 A ATOM 33 C LIG 1 5.776 -0.359 -0.030 0.00 0.00 +0.024 A BRANCH 28 37 ATOM 34 N LIG 1 7.754 3.058 1.834 0.00 0.00 -0.299 N ATOM 35 H LIG 1 7.191 3.186 2.662 0.00 0.00 +0.150 HD ATOM 36 C LIG 1 7.366 1.983 1.052 0.00 0.00 +0.304 C ATOM 37 N LIG 1 5.997 1.829 1.099 0.00 0.00 -0.269 N ATOM 38 H LIG 1 5.492 2.628 1.450 0.00 0.00 +0.156 HD ATOM 39 O LIG 1 8.161 1.306 0.416 0.00 0.00 -0.253 OA BRANCH 34 41 ATOM 40 C LIG 1 9.697 4.128 0.760 0.00 0.00 +0.024 C ATOM 41 C LIG 1 9.159 3.388 1.973 0.00 0.00 +0.102 C ENDBRANCH 34 41 ENDBRANCH 28 37 ENDBRANCH 23 31 BRANCH 26 42 ATOM 42 C LIG 1 1.989 -5.622 -1.667 0.00 0.00 +0.140 C ATOM 43 C LIG 1 1.328 -6.199 -0.428 0.00 0.00 +0.029 C ENDBRANCH 26 42 ENDBRANCH 1 24 TORSDOF 8