REMARK Name = BDB029109 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.170 1.645 -0.311 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -2.315 1.857 1.032 0.00 0.00 +0.149 A ATOM 3 C LIG 1 -3.247 0.961 1.510 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -3.584 1.017 2.918 0.00 0.00 +0.263 A ATOM 5 N LIG 1 -2.878 2.009 3.612 0.00 0.00 -0.302 N ATOM 6 C LIG 1 -1.958 2.836 2.983 0.00 0.00 +0.204 A ATOM 7 C LIG 1 -3.145 2.158 5.026 0.00 0.00 +0.153 C ATOM 8 O LIG 1 -4.403 0.271 3.447 0.00 0.00 -0.267 OA ATOM 9 C LIG 1 -3.683 0.161 0.416 0.00 0.00 +0.014 A ATOM 10 N LIG 1 -1.635 2.802 1.724 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 -2.993 0.615 -0.698 0.00 0.00 +0.097 A ENDROOT BRANCH 9 12 ATOM 12 C LIG 1 -4.637 -0.933 0.355 0.00 0.00 -0.013 A ATOM 13 C LIG 1 -5.614 -0.967 -0.649 0.00 0.00 +0.025 A ATOM 14 C LIG 1 -6.535 -2.023 -0.711 0.00 0.00 +0.080 A ATOM 15 C LIG 1 -6.486 -3.053 0.230 0.00 0.00 +0.147 A ATOM 16 C LIG 1 -5.513 -3.017 1.233 0.00 0.00 +0.084 A ATOM 17 CL LIG 1 -5.421 -4.285 2.402 0.00 0.00 -0.080 Cl ATOM 18 C LIG 1 -4.592 -1.968 1.296 0.00 0.00 +0.032 A BRANCH 14 19 ATOM 19 C LIG 1 -7.567 -1.996 -1.768 0.00 0.00 +0.245 C ATOM 20 O LIG 1 -8.763 -2.053 -1.525 0.00 0.00 -0.270 OA ATOM 21 N LIG 1 -7.097 -1.877 -3.049 0.00 0.00 -0.325 N ATOM 22 H LIG 1 -7.786 -1.993 -3.781 0.00 0.00 +0.145 HD ATOM 23 H LIG 1 -6.132 -2.071 -3.275 0.00 0.00 +0.145 HD ENDBRANCH 14 19 BRANCH 15 24 ATOM 24 O LIG 1 -7.357 -4.106 0.143 0.00 0.00 -0.505 OA ATOM 25 H LIG 1 -7.245 -4.654 0.942 0.00 0.00 +0.292 HD ENDBRANCH 15 24 ENDBRANCH 9 12 BRANCH 1 26 ATOM 26 C LIG 1 -1.308 2.414 -1.188 0.00 0.00 +0.219 C BRANCH 26 29 ATOM 27 N LIG 1 0.810 2.222 -0.013 0.00 0.00 -0.283 N ATOM 28 H LIG 1 0.260 2.626 0.749 0.00 0.00 +0.155 HD ATOM 29 C LIG 1 0.118 1.903 -1.170 0.00 0.00 +0.237 C ATOM 30 O LIG 1 0.568 1.284 -2.132 0.00 0.00 -0.274 OA BRANCH 27 36 ATOM 31 C LIG 1 4.388 1.145 -0.277 0.00 0.00 +0.123 A ATOM 32 N LIG 1 4.854 1.453 0.953 0.00 0.00 -0.239 NA ATOM 33 C LIG 1 3.990 2.001 1.837 0.00 0.00 +0.134 A ATOM 34 C LIG 1 2.660 2.265 1.558 0.00 0.00 +0.080 A ATOM 35 CL LIG 1 1.674 2.973 2.782 0.00 0.00 -0.080 Cl ATOM 36 C LIG 1 2.170 1.949 0.288 0.00 0.00 +0.057 A ATOM 37 C LIG 1 3.059 1.390 -0.635 0.00 0.00 +0.068 A BRANCH 31 40 ATOM 38 C LIG 1 6.482 -0.658 -2.289 0.00 0.00 +0.091 C ATOM 39 C LIG 1 4.967 -0.385 -2.224 0.00 0.00 +0.127 C ATOM 40 N LIG 1 5.280 0.595 -1.214 0.00 0.00 -0.312 N ATOM 41 C LIG 1 6.524 -0.053 -0.875 0.00 0.00 +0.127 C BRANCH 38 43 ATOM 42 C LIG 1 6.447 -2.937 -1.262 0.00 0.00 +0.105 C ATOM 43 N LIG 1 6.788 -2.103 -2.413 0.00 0.00 -0.302 NA ATOM 44 C LIG 1 8.209 -2.256 -2.735 0.00 0.00 +0.105 C ENDBRANCH 38 43 ENDBRANCH 31 40 ENDBRANCH 27 36 ENDBRANCH 26 29 ENDBRANCH 1 26 TORSDOF 8