REMARK Name = BDB011215 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.322 0.691 0.092 0.00 0.00 +0.054 A ATOM 2 N LIG 1 1.215 0.075 0.697 0.00 0.00 -0.339 N ATOM 3 C LIG 1 0.099 0.595 0.110 0.00 0.00 +0.057 A ATOM 4 C LIG 1 -1.381 0.452 0.224 0.00 0.00 +0.159 C ATOM 5 N LIG 1 -1.798 1.547 -0.708 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -0.709 2.135 -1.390 0.00 0.00 +0.253 C ATOM 7 O LIG 1 -0.702 2.983 -2.266 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 0.461 1.542 -0.804 0.00 0.00 +0.061 A ATOM 9 C LIG 1 1.850 1.613 -0.841 0.00 0.00 +0.041 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.157 1.757 -1.076 0.00 0.00 +0.042 A ATOM 11 C LIG 1 -4.201 1.846 -0.131 0.00 0.00 -0.029 A ATOM 12 C LIG 1 -3.980 1.922 1.355 0.00 0.00 +0.045 C ATOM 13 C LIG 1 -5.533 1.941 -0.582 0.00 0.00 +0.006 A ATOM 14 C LIG 1 -5.829 2.001 -1.942 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -4.795 1.975 -2.867 0.00 0.00 +0.043 A ATOM 16 CL LIG 1 -5.152 2.060 -4.548 0.00 0.00 -0.083 Cl ATOM 17 C LIG 1 -3.472 1.861 -2.443 0.00 0.00 +0.043 A ENDBRANCH 5 10 BRANCH 4 18 ATOM 18 C LIG 1 -1.902 -0.909 -0.215 0.00 0.00 -0.021 A ATOM 19 C LIG 1 -2.756 -1.640 0.629 0.00 0.00 +0.007 A ATOM 20 C LIG 1 -3.259 -2.883 0.235 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -2.915 -3.408 -1.007 0.00 0.00 +0.041 A ATOM 22 CL LIG 1 -3.533 -4.940 -1.488 0.00 0.00 -0.084 Cl ATOM 23 C LIG 1 -2.074 -2.701 -1.861 0.00 0.00 +0.020 A ATOM 24 C LIG 1 -1.572 -1.458 -1.469 0.00 0.00 +0.007 A ENDBRANCH 4 18 BRANCH 1 26 ATOM 25 C LIG 1 4.379 -0.757 0.058 0.00 0.00 +0.129 A ATOM 26 C LIG 1 3.723 0.426 0.434 0.00 0.00 +0.041 A ATOM 27 C LIG 1 4.441 1.399 1.145 0.00 0.00 +0.032 A ATOM 28 C LIG 1 5.777 1.180 1.501 0.00 0.00 +0.053 A ATOM 29 C LIG 1 6.406 -0.018 1.146 0.00 0.00 +0.022 A ATOM 30 C LIG 1 5.705 -0.989 0.430 0.00 0.00 +0.047 A BRANCH 25 32 ATOM 31 C LIG 1 3.886 -1.583 -2.027 0.00 0.00 +0.277 C ATOM 32 O LIG 1 3.719 -1.750 -0.618 0.00 0.00 -0.494 OA ENDBRANCH 25 32 BRANCH 28 33 ATOM 33 C LIG 1 6.496 2.178 2.237 0.00 0.00 +0.099 C ATOM 34 N LIG 1 7.079 2.982 2.837 0.00 0.00 -0.191 NA ENDBRANCH 28 33 ENDBRANCH 1 26 BRANCH 2 35 ATOM 35 C LIG 1 1.289 -0.881 1.805 0.00 0.00 +0.081 C ATOM 36 C LIG 1 0.451 -0.459 3.013 0.00 0.00 +0.030 C ATOM 37 C LIG 1 0.975 -2.312 1.377 0.00 0.00 +0.030 C ENDBRANCH 2 35 TORSDOF 6