REMARK Name = BDB012560 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.237 -1.120 -0.788 0.00 0.00 +0.067 A ATOM 2 C LIG 1 1.884 -0.773 -0.603 0.00 0.00 +0.072 A ATOM 3 C LIG 1 0.577 -1.345 -0.398 0.00 0.00 +0.254 C ATOM 4 N LIG 1 -0.317 -0.235 -0.330 0.00 0.00 -0.254 N ATOM 5 C LIG 1 0.393 1.076 -0.432 0.00 0.00 +0.159 C ATOM 6 O LIG 1 0.343 -2.538 -0.310 0.00 0.00 -0.270 OA ATOM 7 C LIG 1 1.776 0.586 -0.623 0.00 0.00 +0.057 A ATOM 8 N LIG 1 2.994 1.139 -0.811 0.00 0.00 -0.350 N ATOM 9 C LIG 1 3.307 2.545 -0.898 0.00 0.00 +0.148 C ATOM 10 C LIG 1 3.905 0.106 -0.910 0.00 0.00 +0.099 A ENDROOT BRANCH 4 11 ATOM 11 C LIG 1 -1.744 -0.334 -0.247 0.00 0.00 +0.040 A ATOM 12 C LIG 1 -2.374 -1.571 -0.033 0.00 0.00 +0.053 A ATOM 13 C LIG 1 -3.774 -1.603 0.041 0.00 0.00 +0.091 A ATOM 14 C LIG 1 -4.569 -0.475 -0.089 0.00 0.00 +0.116 A ATOM 15 N LIG 1 -5.889 -0.830 0.025 0.00 0.00 -0.129 NA ATOM 16 N LIG 1 -5.950 -2.141 0.216 0.00 0.00 -0.065 NA ATOM 17 C LIG 1 -3.970 0.775 -0.304 0.00 0.00 -0.019 A ATOM 18 C LIG 1 -4.755 2.045 -0.457 0.00 0.00 +0.046 C ATOM 19 N LIG 1 -4.687 -2.605 0.233 0.00 0.00 -0.247 N ATOM 20 C LIG 1 -4.443 -4.011 0.414 0.00 0.00 +0.175 C ATOM 21 C LIG 1 -2.556 0.810 -0.382 0.00 0.00 +0.029 A ENDBRANCH 4 11 BRANCH 5 22 ATOM 22 C LIG 1 0.267 1.959 0.800 0.00 0.00 -0.021 A ATOM 23 C LIG 1 0.355 1.433 2.102 0.00 0.00 +0.007 A ATOM 24 C LIG 1 0.254 2.267 3.218 0.00 0.00 +0.020 A ATOM 25 C LIG 1 0.071 3.636 3.045 0.00 0.00 +0.041 A ATOM 26 CL LIG 1 -0.049 4.664 4.418 0.00 0.00 -0.084 Cl ATOM 27 C LIG 1 -0.012 4.179 1.765 0.00 0.00 +0.020 A ATOM 28 C LIG 1 0.089 3.345 0.648 0.00 0.00 +0.007 A ENDBRANCH 5 22 BRANCH 1 32 ATOM 29 C LIG 1 5.867 -3.768 -0.571 0.00 0.00 +0.128 C ATOM 30 N LIG 1 5.181 -2.505 -0.654 0.00 0.00 -0.314 N ATOM 31 H LIG 1 5.625 -1.689 -0.261 0.00 0.00 +0.149 HD ATOM 32 C LIG 1 3.817 -2.458 -0.866 0.00 0.00 +0.246 C ATOM 33 O LIG 1 3.149 -3.459 -1.090 0.00 0.00 -0.270 OA ENDBRANCH 1 32 TORSDOF 3