REMARK Name = BDB017793 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.064 -1.540 0.136 0.00 0.00 -0.309 N ATOM 2 H LIG 1 0.702 -2.051 0.747 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 0.627 -0.816 -0.896 0.00 0.00 +0.234 C ATOM 4 O LIG 1 0.009 -0.466 -1.903 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 -1.378 -1.762 0.264 0.00 0.00 +0.093 C BRANCH 5 6 ATOM 6 C LIG 1 -1.677 -3.287 0.366 0.00 0.00 +0.011 C ATOM 7 C LIG 1 -1.126 -4.093 -0.837 0.00 0.00 +0.005 C ATOM 8 C LIG 1 -2.198 -4.459 -1.859 0.00 0.00 +0.000 C ATOM 9 C LIG 1 -3.337 -5.273 -1.246 0.00 0.00 +0.000 C ATOM 10 C LIG 1 -3.543 -5.004 0.242 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -3.176 -3.569 0.600 0.00 0.00 +0.005 C ENDBRANCH 5 6 BRANCH 5 12 ATOM 12 C LIG 1 -1.873 -0.970 1.503 0.00 0.00 +0.127 C BRANCH 12 14 ATOM 13 C LIG 1 -3.561 0.682 0.809 0.00 0.00 +0.241 C ATOM 14 N LIG 1 -3.248 -0.518 1.399 0.00 0.00 -0.310 N ATOM 15 H LIG 1 -3.965 -1.013 1.911 0.00 0.00 +0.149 HD ATOM 16 O LIG 1 -2.724 1.459 0.367 0.00 0.00 -0.271 OA BRANCH 13 18 ATOM 17 C LIG 1 -5.964 0.087 0.734 0.00 0.00 +0.019 C ATOM 18 C LIG 1 -5.017 1.041 0.818 0.00 0.00 +0.021 C BRANCH 18 19 ATOM 19 C LIG 1 -5.260 2.537 0.890 0.00 0.00 +0.124 C BRANCH 19 20 ATOM 20 N LIG 1 -6.669 2.971 0.747 0.00 0.00 -0.298 NA ATOM 21 C LIG 1 -7.063 2.995 -0.675 0.00 0.00 +0.085 C ATOM 22 C LIG 1 -8.535 3.383 -0.823 0.00 0.00 +0.015 C ATOM 23 C LIG 1 -8.812 4.739 -0.186 0.00 0.00 +0.002 C ATOM 24 C LIG 1 -8.294 4.774 1.248 0.00 0.00 +0.015 C ATOM 25 C LIG 1 -6.839 4.313 1.331 0.00 0.00 +0.085 C ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 13 18 ENDBRANCH 12 14 ENDBRANCH 5 12 ENDBRANCH 1 5 BRANCH 3 26 ATOM 26 C LIG 1 2.145 -0.641 -0.756 0.00 0.00 +0.165 C BRANCH 26 27 ATOM 27 N LIG 1 2.743 -1.777 -1.467 0.00 0.00 -0.304 N ATOM 28 H LIG 1 2.687 -1.763 -2.478 0.00 0.00 +0.149 HD ATOM 29 C LIG 1 2.821 -3.015 -0.861 0.00 0.00 +0.213 C ATOM 30 O LIG 1 2.494 -3.211 0.305 0.00 0.00 -0.276 OA BRANCH 29 31 ATOM 31 C LIG 1 3.300 -4.099 -1.806 0.00 0.00 +0.092 C ATOM 32 C LIG 1 3.519 -5.428 -1.104 0.00 0.00 +0.013 C ENDBRANCH 29 31 ENDBRANCH 26 27 BRANCH 26 33 ATOM 33 C LIG 1 2.551 0.710 -1.355 0.00 0.00 +0.094 C BRANCH 33 34 ATOM 34 C LIG 1 3.939 1.120 -0.958 0.00 0.00 +0.082 A ATOM 35 S LIG 1 4.790 2.282 -1.894 0.00 0.00 -0.072 S ATOM 36 C LIG 1 6.119 2.196 -0.804 0.00 0.00 +0.039 A ATOM 37 C LIG 1 5.824 1.269 0.194 0.00 0.00 +0.078 A ATOM 38 C LIG 1 6.790 1.010 1.184 0.00 0.00 +0.029 A ATOM 39 C LIG 1 8.016 1.686 1.157 0.00 0.00 +0.006 A ATOM 40 C LIG 1 8.298 2.635 0.167 0.00 0.00 -0.044 A ATOM 41 C LIG 1 7.340 2.893 -0.832 0.00 0.00 +0.021 A ATOM 42 N LIG 1 4.574 0.681 0.106 0.00 0.00 -0.244 NA BRANCH 40 43 ATOM 43 C LIG 1 9.624 3.380 0.136 0.00 0.00 +0.013 C ATOM 44 C LIG 1 9.944 4.056 1.473 0.00 0.00 +0.012 C ATOM 45 C LIG 1 10.762 2.448 -0.285 0.00 0.00 +0.012 C ENDBRANCH 40 43 ENDBRANCH 33 34 ENDBRANCH 26 33 ENDBRANCH 3 26 TORSDOF 13