REMARK Name = BDB055180 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.531 0.983 0.265 0.00 0.00 +0.090 C ATOM 2 C LIG 1 0.221 0.190 0.240 0.00 0.00 +0.034 C ATOM 3 C LIG 1 -0.819 0.938 -0.619 0.00 0.00 +0.072 C ATOM 4 C LIG 1 -0.671 2.488 -0.465 0.00 0.00 +0.099 C ATOM 5 N LIG 1 -0.015 2.932 0.768 0.00 0.00 -0.314 NA ATOM 6 H LIG 1 -0.612 2.683 1.559 0.00 0.00 +0.122 HD ATOM 7 C LIG 1 1.311 2.335 0.959 0.00 0.00 +0.093 C ENDROOT BRANCH 3 8 ATOM 8 N LIG 1 -2.210 0.500 -0.443 0.00 0.00 -0.283 NA ATOM 9 C LIG 1 -2.757 -0.574 -1.305 0.00 0.00 +0.033 C ATOM 10 C LIG 1 -1.764 -1.707 -1.628 0.00 0.00 +0.029 C ATOM 11 C LIG 1 -3.184 0.099 -2.628 0.00 0.00 +0.029 C ATOM 12 C LIG 1 -4.021 -1.252 -0.674 0.00 0.00 +0.135 C ATOM 13 N LIG 1 -4.868 -0.317 0.058 0.00 0.00 -0.267 N ATOM 14 C LIG 1 -4.256 0.586 0.932 0.00 0.00 +0.234 C ATOM 15 O LIG 1 -4.853 1.397 1.638 0.00 0.00 -0.274 OA ATOM 16 C LIG 1 -2.724 0.499 0.934 0.00 0.00 +0.181 C BRANCH 13 17 ATOM 17 C LIG 1 -6.270 -0.549 0.082 0.00 0.00 +0.055 A ATOM 18 C LIG 1 -6.991 -0.843 1.254 0.00 0.00 +0.062 A ATOM 19 CL LIG 1 -6.222 -1.164 2.773 0.00 0.00 -0.082 Cl ATOM 20 C LIG 1 -8.378 -1.024 1.198 0.00 0.00 +0.022 A ATOM 21 C LIG 1 -9.054 -0.930 -0.018 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -8.345 -0.668 -1.187 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -6.961 -0.485 -1.139 0.00 0.00 +0.025 A ENDBRANCH 13 17 ENDBRANCH 3 8 BRANCH 1 26 ATOM 24 N LIG 1 3.880 0.818 0.869 0.00 0.00 -0.308 N ATOM 25 H LIG 1 4.000 1.542 0.174 0.00 0.00 +0.149 HD ATOM 26 C LIG 1 2.645 0.208 0.959 0.00 0.00 +0.218 C ATOM 27 O LIG 1 2.456 -0.854 1.542 0.00 0.00 -0.275 OA BRANCH 24 28 ATOM 28 C LIG 1 5.094 0.146 1.317 0.00 0.00 +0.103 C BRANCH 28 29 ATOM 29 C LIG 1 5.729 -0.554 0.125 0.00 0.00 -0.027 A ATOM 30 C LIG 1 6.496 0.132 -0.830 0.00 0.00 +0.005 A ATOM 31 C LIG 1 7.041 -0.543 -1.925 0.00 0.00 +0.000 A ATOM 32 C LIG 1 6.817 -1.908 -2.088 0.00 0.00 +0.000 A ATOM 33 C LIG 1 6.042 -2.599 -1.161 0.00 0.00 +0.000 A ATOM 34 C LIG 1 5.498 -1.927 -0.065 0.00 0.00 +0.005 A ENDBRANCH 28 29 BRANCH 28 36 ATOM 35 C LIG 1 7.229 0.507 2.675 0.00 0.00 +0.006 C ATOM 36 C LIG 1 6.005 1.156 2.040 0.00 0.00 +0.024 C ENDBRANCH 28 36 ENDBRANCH 24 28 ENDBRANCH 1 26 TORSDOF 6