REMARK Name = BDB029011 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.009 1.418 -1.332 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -2.584 0.295 -1.860 0.00 0.00 +0.149 A ATOM 3 C LIG 1 -3.741 0.036 -1.160 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -4.528 -1.118 -1.544 0.00 0.00 +0.263 A ATOM 5 N LIG 1 -3.961 -1.836 -2.604 0.00 0.00 -0.302 N ATOM 6 C LIG 1 -2.777 -1.444 -3.213 0.00 0.00 +0.204 A ATOM 7 C LIG 1 -4.661 -3.014 -3.065 0.00 0.00 +0.153 C ATOM 8 O LIG 1 -5.585 -1.424 -1.001 0.00 0.00 -0.267 OA ATOM 9 C LIG 1 -3.869 1.028 -0.151 0.00 0.00 +0.014 A ATOM 10 N LIG 1 -2.056 -0.412 -2.887 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 -2.776 1.870 -0.285 0.00 0.00 +0.097 A ENDROOT BRANCH 9 12 ATOM 12 C LIG 1 -4.892 1.221 0.860 0.00 0.00 -0.013 A ATOM 13 C LIG 1 -4.541 1.349 2.212 0.00 0.00 +0.025 A ATOM 14 C LIG 1 -5.521 1.534 3.206 0.00 0.00 +0.080 A ATOM 15 C LIG 1 -6.870 1.585 2.826 0.00 0.00 +0.147 A ATOM 16 C LIG 1 -7.217 1.459 1.473 0.00 0.00 +0.084 A ATOM 17 CL LIG 1 -8.876 1.528 0.993 0.00 0.00 -0.080 Cl ATOM 18 C LIG 1 -6.239 1.280 0.495 0.00 0.00 +0.032 A BRANCH 14 19 ATOM 19 C LIG 1 -5.036 1.655 4.614 0.00 0.00 +0.245 C ATOM 20 O LIG 1 -3.858 1.486 4.902 0.00 0.00 -0.270 OA ATOM 21 N LIG 1 -5.947 1.963 5.582 0.00 0.00 -0.325 N ATOM 22 H LIG 1 -5.649 1.951 6.546 0.00 0.00 +0.145 HD ATOM 23 H LIG 1 -6.940 1.983 5.366 0.00 0.00 +0.145 HD ENDBRANCH 14 19 BRANCH 15 24 ATOM 24 O LIG 1 -7.862 1.750 3.763 0.00 0.00 -0.505 OA ATOM 25 H LIG 1 -8.715 1.724 3.285 0.00 0.00 +0.292 HD ENDBRANCH 15 24 ENDBRANCH 9 12 BRANCH 1 26 ATOM 26 C LIG 1 -0.798 2.048 -1.827 0.00 0.00 +0.219 C BRANCH 26 29 ATOM 27 N LIG 1 0.669 0.126 -1.524 0.00 0.00 -0.283 N ATOM 28 H LIG 1 -0.069 -0.341 -2.058 0.00 0.00 +0.155 HD ATOM 29 C LIG 1 0.456 1.459 -1.211 0.00 0.00 +0.237 C ATOM 30 O LIG 1 1.198 2.168 -0.534 0.00 0.00 -0.274 OA BRANCH 27 36 ATOM 31 C LIG 1 3.850 -1.107 0.049 0.00 0.00 +0.123 A ATOM 32 N LIG 1 3.807 -2.416 -0.287 0.00 0.00 -0.239 NA ATOM 33 C LIG 1 2.763 -2.862 -1.022 0.00 0.00 +0.134 A ATOM 34 C LIG 1 1.720 -2.062 -1.449 0.00 0.00 +0.080 A ATOM 35 CL LIG 1 0.450 -2.768 -2.377 0.00 0.00 -0.080 Cl ATOM 36 C LIG 1 1.736 -0.710 -1.099 0.00 0.00 +0.057 A ATOM 37 C LIG 1 2.814 -0.246 -0.335 0.00 0.00 +0.068 A BRANCH 31 40 ATOM 38 C LIG 1 5.299 1.733 1.376 0.00 0.00 +0.029 C ATOM 39 C LIG 1 5.565 0.626 0.354 0.00 0.00 +0.086 C ATOM 40 N LIG 1 4.922 -0.633 0.818 0.00 0.00 -0.310 N ATOM 41 C LIG 1 5.875 -1.664 1.268 0.00 0.00 +0.122 C ATOM 42 C LIG 1 6.939 -1.977 0.187 0.00 0.00 +0.103 C ATOM 43 N LIG 1 7.528 -0.800 -0.508 0.00 0.00 -0.302 NA ATOM 44 C LIG 1 7.151 -0.798 -1.922 0.00 0.00 +0.105 C ATOM 45 C LIG 1 7.106 0.450 0.160 0.00 0.00 +0.106 C ENDBRANCH 31 40 ENDBRANCH 27 36 ENDBRANCH 26 29 ENDBRANCH 1 26 TORSDOF 7