REMARK Name = BDB043799 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.171 0.559 1.318 0.00 0.00 +0.165 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 2.453 -0.122 0.658 0.00 0.00 +0.234 C ATOM 3 N LIG 1 1.441 0.808 0.640 0.00 0.00 -0.302 N ATOM 4 H LIG 1 1.452 1.577 -0.025 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 2.420 -1.103 1.407 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 3.637 0.165 -0.288 0.00 0.00 +0.166 C BRANCH 6 8 ATOM 7 C LIG 1 5.936 -0.739 -0.439 0.00 0.00 +0.401 C ATOM 8 N LIG 1 4.632 -0.879 -0.092 0.00 0.00 -0.269 N ATOM 9 H LIG 1 4.358 -1.736 0.373 0.00 0.00 +0.153 HD ATOM 10 O LIG 1 6.407 0.256 -0.963 0.00 0.00 -0.226 OA BRANCH 7 11 ATOM 11 O LIG 1 6.598 -1.871 -0.117 0.00 0.00 -0.445 OA BRANCH 11 13 ATOM 12 C LIG 1 8.301 -1.927 -1.896 0.00 0.00 +0.055 C ATOM 13 C LIG 1 8.016 -2.004 -0.392 0.00 0.00 +0.107 C ATOM 14 C LIG 1 8.379 -3.411 0.105 0.00 0.00 +0.055 C ATOM 15 C LIG 1 8.835 -0.978 0.400 0.00 0.00 +0.055 C ENDBRANCH 11 13 ENDBRANCH 7 11 ENDBRANCH 6 8 BRANCH 6 16 ATOM 16 C LIG 1 3.207 0.314 -1.762 0.00 0.00 +0.067 C BRANCH 16 17 ATOM 17 C LIG 1 2.333 -0.802 -2.292 0.00 0.00 -0.045 A ATOM 18 C LIG 1 2.881 -2.054 -2.603 0.00 0.00 +0.004 A ATOM 19 C LIG 1 2.067 -3.086 -3.073 0.00 0.00 +0.000 A ATOM 20 C LIG 1 0.700 -2.877 -3.242 0.00 0.00 +0.000 A ATOM 21 C LIG 1 0.145 -1.634 -2.947 0.00 0.00 +0.000 A ATOM 22 C LIG 1 0.957 -0.601 -2.478 0.00 0.00 +0.004 A ENDBRANCH 16 17 ENDBRANCH 6 16 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 23 ATOM 23 C LIG 1 -0.909 1.410 0.636 0.00 0.00 +0.234 C ATOM 24 N LIG 1 -2.202 1.094 0.978 0.00 0.00 -0.308 N ATOM 25 H LIG 1 -2.359 0.430 1.730 0.00 0.00 +0.149 HD ATOM 26 O LIG 1 -0.639 2.309 -0.161 0.00 0.00 -0.274 OA BRANCH 24 27 ATOM 27 C LIG 1 -3.382 1.747 0.384 0.00 0.00 +0.104 C BRANCH 27 28 ATOM 28 C LIG 1 -4.575 0.772 0.430 0.00 0.00 +0.028 C BRANCH 28 29 ATOM 29 C LIG 1 -4.312 -0.633 -0.176 0.00 0.00 -0.009 C ATOM 30 C LIG 1 -5.558 -1.529 -0.033 0.00 0.00 +0.003 C ATOM 31 C LIG 1 -6.686 -1.149 -0.992 0.00 0.00 +0.000 C ATOM 32 C LIG 1 -6.206 -1.088 -2.439 0.00 0.00 +0.000 C ATOM 33 C LIG 1 -4.980 -0.194 -2.600 0.00 0.00 +0.000 C ATOM 34 C LIG 1 -3.861 -0.606 -1.646 0.00 0.00 +0.003 C ENDBRANCH 28 29 ENDBRANCH 27 28 BRANCH 27 35 ATOM 35 C LIG 1 -3.631 3.130 1.080 0.00 0.00 +0.165 C BRANCH 35 36 ATOM 36 O LIG 1 -2.602 4.064 0.707 0.00 0.00 -0.387 OA ATOM 37 H LIG 1 -1.845 3.568 0.329 0.00 0.00 +0.210 HD ENDBRANCH 35 36 BRANCH 35 38 ATOM 38 C LIG 1 -5.002 3.774 0.764 0.00 0.00 +0.169 C BRANCH 38 39 ATOM 39 O LIG 1 -6.053 3.076 1.445 0.00 0.00 -0.387 OA ATOM 40 H LIG 1 -6.133 3.499 2.324 0.00 0.00 +0.210 HD ENDBRANCH 38 39 BRANCH 38 41 ATOM 41 C LIG 1 -5.088 5.262 1.153 0.00 0.00 +0.215 C BRANCH 41 42 ATOM 42 N LIG 1 -5.003 5.386 2.622 0.00 0.00 -0.107 NA ATOM 43 N LIG 1 -4.052 6.071 3.045 0.00 0.00 -0.167 NA ATOM 44 N LIG 1 -3.189 6.698 3.445 0.00 0.00 +0.068 NA ENDBRANCH 41 42 ENDBRANCH 38 41 ENDBRANCH 35 38 ENDBRANCH 27 35 ENDBRANCH 24 27 ENDBRANCH 1 23 BRANCH 1 45 ATOM 45 C LIG 1 0.252 0.861 2.825 0.00 0.00 +0.086 C BRANCH 45 46 ATOM 46 C LIG 1 -0.083 -0.338 3.645 0.00 0.00 +0.038 A ATOM 47 N LIG 1 0.667 -1.492 3.607 0.00 0.00 -0.348 N ATOM 48 H LIG 1 1.486 -1.653 3.024 0.00 0.00 +0.166 HD ATOM 49 C LIG 1 0.070 -2.392 4.440 0.00 0.00 +0.196 A ATOM 50 N LIG 1 -0.992 -1.882 5.021 0.00 0.00 -0.244 NA ATOM 51 C LIG 1 -1.087 -0.600 4.550 0.00 0.00 +0.133 A ENDBRANCH 45 46 ENDBRANCH 1 45 TORSDOF 19