REMARK Name = BDB029096 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.875 -0.959 -1.678 0.00 0.00 -0.322 N ATOM 2 C LIG 1 3.169 -1.703 -0.568 0.00 0.00 +0.149 A ATOM 3 C LIG 1 4.120 -1.026 0.163 0.00 0.00 +0.091 A ATOM 4 C LIG 1 4.595 -1.631 1.390 0.00 0.00 +0.263 A ATOM 5 N LIG 1 3.977 -2.856 1.672 0.00 0.00 -0.302 N ATOM 6 C LIG 1 3.016 -3.406 0.834 0.00 0.00 +0.204 A ATOM 7 C LIG 1 4.378 -3.550 2.876 0.00 0.00 +0.153 C ATOM 8 O LIG 1 5.449 -1.119 2.107 0.00 0.00 -0.267 OA ATOM 9 C LIG 1 4.420 0.180 -0.527 0.00 0.00 +0.014 A ATOM 10 N LIG 1 2.582 -2.883 -0.273 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 3.637 0.185 -1.671 0.00 0.00 +0.097 A ENDROOT BRANCH 9 12 ATOM 12 C LIG 1 5.324 1.265 -0.191 0.00 0.00 -0.013 A ATOM 13 C LIG 1 6.253 1.729 -1.130 0.00 0.00 +0.025 A ATOM 14 C LIG 1 7.133 2.773 -0.805 0.00 0.00 +0.080 A ATOM 15 C LIG 1 7.060 3.384 0.454 0.00 0.00 +0.147 A ATOM 16 C LIG 1 6.136 2.913 1.393 0.00 0.00 +0.084 A ATOM 17 CL LIG 1 6.010 3.624 2.963 0.00 0.00 -0.080 Cl ATOM 18 C LIG 1 5.275 1.859 1.074 0.00 0.00 +0.032 A BRANCH 14 19 ATOM 19 C LIG 1 8.114 3.178 -1.840 0.00 0.00 +0.245 C ATOM 20 O LIG 1 7.879 3.068 -3.035 0.00 0.00 -0.270 OA ATOM 21 N LIG 1 9.317 3.659 -1.393 0.00 0.00 -0.325 N ATOM 22 H LIG 1 9.661 3.367 -0.483 0.00 0.00 +0.145 HD ATOM 23 H LIG 1 10.023 3.752 -2.115 0.00 0.00 +0.145 HD ENDBRANCH 14 19 BRANCH 15 24 ATOM 24 O LIG 1 7.854 4.452 0.792 0.00 0.00 -0.505 OA ATOM 25 H LIG 1 8.232 4.838 -0.021 0.00 0.00 +0.292 HD ENDBRANCH 15 24 ENDBRANCH 9 12 BRANCH 1 26 ATOM 26 C LIG 1 1.880 -1.306 -2.681 0.00 0.00 +0.219 C BRANCH 26 29 ATOM 27 N LIG 1 0.188 -0.396 -1.135 0.00 0.00 -0.283 N ATOM 28 H LIG 1 0.988 0.054 -0.697 0.00 0.00 +0.155 HD ATOM 29 C LIG 1 0.434 -1.240 -2.203 0.00 0.00 +0.237 C ATOM 30 O LIG 1 -0.431 -1.866 -2.817 0.00 0.00 -0.274 OA BRANCH 27 36 ATOM 31 C LIG 1 -3.452 -0.370 -0.208 0.00 0.00 +0.123 A ATOM 32 N LIG 1 -3.414 0.444 0.872 0.00 0.00 -0.239 NA ATOM 33 C LIG 1 -2.228 0.957 1.270 0.00 0.00 +0.134 A ATOM 34 C LIG 1 -1.029 0.701 0.636 0.00 0.00 +0.080 A ATOM 35 CL LIG 1 0.428 1.402 1.240 0.00 0.00 -0.080 Cl ATOM 36 C LIG 1 -1.044 -0.131 -0.483 0.00 0.00 +0.057 A ATOM 37 C LIG 1 -2.271 -0.660 -0.899 0.00 0.00 +0.068 A BRANCH 31 39 ATOM 38 C LIG 1 -5.793 -0.806 0.394 0.00 0.00 +0.114 C ATOM 39 N LIG 1 -4.687 -0.858 -0.603 0.00 0.00 -0.306 N ATOM 40 C LIG 1 -4.830 -1.847 -1.678 0.00 0.00 +0.135 C ATOM 41 C LIG 1 -6.302 -1.982 -2.091 0.00 0.00 +0.179 C ATOM 42 O LIG 1 -7.193 -2.342 -1.032 0.00 0.00 -0.376 OA ATOM 43 C LIG 1 -6.672 -2.076 0.277 0.00 0.00 +0.183 C BRANCH 38 44 ATOM 44 C LIG 1 -6.617 0.499 0.207 0.00 0.00 +0.108 C BRANCH 44 46 ATOM 45 C LIG 1 -8.572 1.795 0.769 0.00 0.00 +0.104 C ATOM 46 N LIG 1 -7.676 0.727 1.221 0.00 0.00 -0.307 NA ATOM 47 C LIG 1 -7.098 1.088 2.518 0.00 0.00 +0.104 C ENDBRANCH 44 46 ENDBRANCH 38 44 ENDBRANCH 31 39 ENDBRANCH 27 36 ENDBRANCH 26 29 ENDBRANCH 1 26 TORSDOF 9