REMARK Name = BDB044196 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.285 -0.403 -0.513 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 2.135 0.087 -0.077 0.00 0.00 -0.308 N ATOM 3 H LIG 1 2.332 -0.458 -0.921 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 0.838 0.452 0.140 0.00 0.00 +0.234 C ATOM 5 O LIG 1 0.583 1.406 0.892 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 3.305 0.676 0.602 0.00 0.00 +0.104 C BRANCH 6 7 ATOM 7 C LIG 1 4.464 -0.343 0.524 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 4.121 -1.777 1.014 0.00 0.00 -0.009 C ATOM 9 C LIG 1 5.263 -2.764 0.678 0.00 0.00 +0.003 C ATOM 10 C LIG 1 6.181 -3.019 1.869 0.00 0.00 +0.000 C ATOM 11 C LIG 1 5.417 -3.617 3.052 0.00 0.00 +0.000 C ATOM 12 C LIG 1 3.961 -3.156 3.142 0.00 0.00 +0.000 C ATOM 13 C LIG 1 3.760 -1.780 2.512 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 3.681 2.058 -0.035 0.00 0.00 +0.163 C BRANCH 14 15 ATOM 15 O LIG 1 2.642 3.041 0.120 0.00 0.00 -0.387 OA ATOM 16 H LIG 1 1.826 2.581 0.414 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 5.003 2.736 0.428 0.00 0.00 +0.147 C BRANCH 17 19 ATOM 18 C LIG 1 4.478 2.728 2.952 0.00 0.00 +0.010 C ATOM 19 C LIG 1 4.964 3.537 1.756 0.00 0.00 +0.014 C ATOM 20 C LIG 1 6.341 4.138 2.081 0.00 0.00 +0.010 C ENDBRANCH 17 19 BRANCH 17 21 ATOM 21 O LIG 1 5.378 3.680 -0.604 0.00 0.00 -0.389 OA ATOM 22 H LIG 1 4.542 4.057 -0.953 0.00 0.00 +0.210 HD ENDBRANCH 17 21 ENDBRANCH 14 17 ENDBRANCH 6 14 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 23 ATOM 23 N LIG 1 -1.501 0.391 -0.263 0.00 0.00 -0.302 N ATOM 24 H LIG 1 -1.334 1.367 -0.024 0.00 0.00 +0.150 HD ATOM 25 C LIG 1 -2.792 -0.042 -0.465 0.00 0.00 +0.234 C ATOM 26 O LIG 1 -3.066 -1.220 -0.689 0.00 0.00 -0.274 OA BRANCH 25 27 ATOM 27 C LIG 1 -3.829 1.100 -0.375 0.00 0.00 +0.166 C BRANCH 27 28 ATOM 28 N LIG 1 -5.082 0.776 -1.019 0.00 0.00 -0.269 N ATOM 29 H LIG 1 -5.807 0.261 -0.535 0.00 0.00 +0.153 HD ATOM 30 C LIG 1 -5.247 0.793 -2.367 0.00 0.00 +0.401 C ATOM 31 O LIG 1 -4.396 1.058 -3.200 0.00 0.00 -0.226 OA BRANCH 30 32 ATOM 32 O LIG 1 -6.535 0.441 -2.590 0.00 0.00 -0.445 OA BRANCH 32 33 ATOM 33 C LIG 1 -7.072 0.321 -3.929 0.00 0.00 +0.107 C ATOM 34 C LIG 1 -8.570 0.053 -3.700 0.00 0.00 +0.055 C ATOM 35 C LIG 1 -6.929 1.612 -4.751 0.00 0.00 +0.055 C ATOM 36 C LIG 1 -6.439 -0.882 -4.644 0.00 0.00 +0.055 C ENDBRANCH 32 33 ENDBRANCH 30 32 ENDBRANCH 27 28 BRANCH 27 37 ATOM 37 C LIG 1 -4.021 1.622 1.065 0.00 0.00 +0.067 C BRANCH 37 38 ATOM 38 C LIG 1 -4.647 0.646 2.034 0.00 0.00 -0.045 A ATOM 39 C LIG 1 -3.853 -0.276 2.733 0.00 0.00 +0.004 A ATOM 40 C LIG 1 -4.435 -1.174 3.632 0.00 0.00 +0.000 A ATOM 41 C LIG 1 -5.811 -1.155 3.853 0.00 0.00 +0.000 A ATOM 42 C LIG 1 -6.606 -0.240 3.168 0.00 0.00 +0.000 A ATOM 43 C LIG 1 -6.030 0.655 2.263 0.00 0.00 +0.004 A ENDBRANCH 37 38 ENDBRANCH 27 37 ENDBRANCH 25 27 ENDBRANCH 1 23 BRANCH 1 44 ATOM 44 C LIG 1 -0.132 -0.654 -2.018 0.00 0.00 +0.088 C BRANCH 44 45 ATOM 45 C LIG 1 0.977 -1.565 -2.413 0.00 0.00 +0.061 A ATOM 46 N LIG 1 2.241 -1.043 -2.616 0.00 0.00 -0.241 NA ATOM 47 C LIG 1 2.955 -2.028 -3.102 0.00 0.00 +0.196 A ATOM 48 N LIG 1 2.248 -3.194 -3.123 0.00 0.00 -0.351 N ATOM 49 H LIG 1 2.585 -4.088 -3.459 0.00 0.00 +0.166 HD ATOM 50 C LIG 1 0.987 -2.920 -2.670 0.00 0.00 +0.107 A ENDBRANCH 44 45 ENDBRANCH 1 44 TORSDOF 18