REMARK Name = BDB012016 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.938 -1.115 1.354 0.00 0.00 +0.177 C ATOM 2 C LIG 1 0.080 -1.569 0.169 0.00 0.00 +0.242 C ATOM 3 O LIG 1 0.472 -2.492 -0.554 0.00 0.00 -0.273 OA ATOM 4 N LIG 1 -1.121 -0.899 -0.039 0.00 0.00 -0.264 N ATOM 5 C LIG 1 -1.528 0.202 0.787 0.00 0.00 +0.058 A ATOM 6 C LIG 1 -0.646 1.270 1.103 0.00 0.00 +0.058 A ATOM 7 C LIG 1 -1.116 2.334 1.896 0.00 0.00 +0.025 A ATOM 8 C LIG 1 -2.430 2.359 2.365 0.00 0.00 +0.002 A ATOM 9 C LIG 1 -3.298 1.323 2.043 0.00 0.00 +0.002 A ATOM 10 N LIG 1 0.687 1.313 0.571 0.00 0.00 -0.267 N ATOM 11 C LIG 1 1.181 2.501 0.010 0.00 0.00 +0.227 C ATOM 12 O LIG 1 0.538 3.545 -0.038 0.00 0.00 -0.275 OA ATOM 13 C LIG 1 -2.848 0.252 1.264 0.00 0.00 +0.025 A ATOM 14 C LIG 1 1.586 0.214 0.959 0.00 0.00 +0.145 C ENDROOT BRANCH 1 16 ATOM 15 C LIG 1 2.808 -2.142 2.663 0.00 0.00 +0.230 C ATOM 16 N LIG 1 1.940 -2.166 1.599 0.00 0.00 -0.301 N ATOM 17 H LIG 1 2.058 -2.847 0.854 0.00 0.00 +0.150 HD ATOM 18 O LIG 1 2.717 -1.297 3.550 0.00 0.00 -0.274 OA BRANCH 15 19 ATOM 19 C LIG 1 3.906 -3.228 2.629 0.00 0.00 +0.137 C ATOM 20 C LIG 1 3.524 -4.347 3.596 0.00 0.00 +0.034 C BRANCH 19 22 ATOM 21 C LIG 1 6.330 -3.481 2.882 0.00 0.00 +0.101 C ATOM 22 N LIG 1 5.191 -2.577 2.922 0.00 0.00 -0.309 NA ATOM 23 H LIG 1 5.125 -2.150 3.847 0.00 0.00 +0.122 HD ENDBRANCH 19 22 ENDBRANCH 15 19 ENDBRANCH 1 16 BRANCH 4 24 ATOM 24 C LIG 1 -2.038 -1.422 -1.069 0.00 0.00 +0.149 C BRANCH 24 25 ATOM 25 C LIG 1 -2.564 -0.376 -2.041 0.00 0.00 -0.019 A ATOM 26 C LIG 1 -3.963 -0.071 -2.124 0.00 0.00 -0.013 A ATOM 27 C LIG 1 -4.380 0.975 -2.981 0.00 0.00 -0.018 A ATOM 28 C LIG 1 -5.733 1.325 -3.083 0.00 0.00 +0.008 A ATOM 29 C LIG 1 -6.707 0.645 -2.368 0.00 0.00 +0.001 A ATOM 30 C LIG 1 -6.335 -0.395 -1.540 0.00 0.00 +0.001 A ATOM 31 C LIG 1 -3.447 1.672 -3.745 0.00 0.00 +0.009 A ATOM 32 C LIG 1 -2.104 1.331 -3.712 0.00 0.00 +0.004 A ATOM 33 C LIG 1 -4.989 -0.747 -1.422 0.00 0.00 +0.009 A ATOM 34 C LIG 1 -1.650 0.299 -2.889 0.00 0.00 -0.045 A ATOM 35 C LIG 1 -0.183 -0.024 -2.938 0.00 0.00 +0.044 C ENDBRANCH 24 25 ENDBRANCH 4 24 BRANCH 11 36 ATOM 36 C LIG 1 2.579 2.436 -0.606 0.00 0.00 +0.173 C BRANCH 36 37 ATOM 37 C LIG 1 2.819 3.516 -1.602 0.00 0.00 +0.157 A ATOM 38 N LIG 1 2.123 4.692 -1.683 0.00 0.00 -0.242 N ATOM 39 H LIG 1 1.348 5.010 -1.111 0.00 0.00 +0.192 HD ATOM 40 N LIG 1 2.574 5.428 -2.703 0.00 0.00 -0.047 NA ATOM 41 N LIG 1 3.549 4.711 -3.238 0.00 0.00 -0.023 NA ATOM 42 N LIG 1 3.715 3.526 -2.565 0.00 0.00 -0.113 NA ENDBRANCH 36 37 ENDBRANCH 11 36 TORSDOF 7