REMARK Name = BDB011297 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.254 -0.962 0.335 0.00 0.00 +0.057 A ATOM 2 N LIG 1 0.396 0.134 0.149 0.00 0.00 -0.338 N ATOM 3 C LIG 1 -0.861 -0.284 0.478 0.00 0.00 +0.057 A ATOM 4 C LIG 1 -2.231 0.294 0.561 0.00 0.00 +0.159 C ATOM 5 N LIG 1 -2.957 -0.892 1.101 0.00 0.00 -0.253 N ATOM 6 C LIG 1 -2.118 -2.000 1.343 0.00 0.00 +0.254 C ATOM 7 O LIG 1 -2.388 -3.068 1.866 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -0.814 -1.578 0.915 0.00 0.00 +0.061 A ATOM 9 C LIG 1 0.497 -2.031 0.814 0.00 0.00 +0.041 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -4.343 -0.870 1.418 0.00 0.00 +0.056 A ATOM 11 C LIG 1 -5.210 -1.946 1.126 0.00 0.00 +0.073 A ATOM 12 C LIG 1 -6.561 -1.881 1.510 0.00 0.00 +0.022 A ATOM 13 C LIG 1 -7.065 -0.752 2.155 0.00 0.00 +0.021 A ATOM 14 C LIG 1 -6.222 0.324 2.406 0.00 0.00 +0.043 A ATOM 15 CL LIG 1 -6.838 1.730 3.182 0.00 0.00 -0.083 Cl ATOM 16 C LIG 1 -4.876 0.273 2.038 0.00 0.00 +0.044 A BRANCH 11 17 ATOM 17 C LIG 1 -4.820 -3.057 0.301 0.00 0.00 +0.101 C ATOM 18 N LIG 1 -4.564 -3.928 -0.424 0.00 0.00 -0.191 NA ENDBRANCH 11 17 ENDBRANCH 5 10 BRANCH 4 19 ATOM 19 C LIG 1 -2.821 0.736 -0.766 0.00 0.00 -0.021 A ATOM 20 C LIG 1 -3.376 2.021 -0.893 0.00 0.00 +0.007 A ATOM 21 C LIG 1 -3.947 2.436 -2.099 0.00 0.00 +0.020 A ATOM 22 C LIG 1 -3.976 1.568 -3.188 0.00 0.00 +0.041 A ATOM 23 CL LIG 1 -4.680 2.082 -4.670 0.00 0.00 -0.084 Cl ATOM 24 C LIG 1 -3.442 0.287 -3.081 0.00 0.00 +0.020 A ATOM 25 C LIG 1 -2.870 -0.128 -1.876 0.00 0.00 +0.007 A ENDBRANCH 4 19 BRANCH 1 27 ATOM 26 C LIG 1 3.635 -0.331 0.870 0.00 0.00 +0.228 A ATOM 27 C LIG 1 2.692 -0.954 0.075 0.00 0.00 +0.078 A ATOM 28 C LIG 1 3.228 -1.618 -1.003 0.00 0.00 +0.129 A ATOM 29 N LIG 1 4.546 -1.648 -1.293 0.00 0.00 -0.222 NA ATOM 30 C LIG 1 5.388 -0.999 -0.471 0.00 0.00 +0.220 A ATOM 31 N LIG 1 4.959 -0.330 0.611 0.00 0.00 -0.179 NA BRANCH 30 32 ATOM 32 N LIG 1 6.756 -1.041 -0.737 0.00 0.00 -0.306 N ATOM 33 C LIG 1 7.529 0.027 -0.125 0.00 0.00 +0.132 C ATOM 34 C LIG 1 7.098 -1.402 -2.103 0.00 0.00 +0.132 C ENDBRANCH 30 32 BRANCH 26 36 ATOM 35 C LIG 1 4.220 0.813 2.834 0.00 0.00 +0.279 C ATOM 36 O LIG 1 3.175 0.365 1.977 0.00 0.00 -0.479 OA ENDBRANCH 26 36 ENDBRANCH 1 27 BRANCH 2 37 ATOM 37 C LIG 1 0.816 1.460 -0.310 0.00 0.00 +0.081 C ATOM 38 C LIG 1 0.537 1.670 -1.797 0.00 0.00 +0.030 C ATOM 39 C LIG 1 0.271 2.603 0.546 0.00 0.00 +0.030 C ENDBRANCH 2 37 TORSDOF 7