REMARK Name = BDB016904 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.577 1.054 -0.485 0.00 0.00 +0.144 A ATOM 2 N LIG 1 1.790 0.142 0.237 0.00 0.00 -0.322 N ATOM 3 C LIG 1 0.503 0.496 -0.018 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -0.880 0.100 0.327 0.00 0.00 +0.162 C ATOM 5 N LIG 1 -1.621 1.209 -0.344 0.00 0.00 -0.237 N ATOM 6 C LIG 1 -0.784 2.101 -1.048 0.00 0.00 +0.273 C ATOM 7 O LIG 1 -1.063 3.092 -1.700 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 0.549 1.607 -0.799 0.00 0.00 +0.150 A ATOM 9 N LIG 1 1.820 1.966 -1.088 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.014 1.351 -0.142 0.00 0.00 +0.131 A ATOM 11 N LIG 1 -3.577 0.489 0.742 0.00 0.00 -0.211 NA ATOM 12 C LIG 1 -4.905 0.649 0.893 0.00 0.00 +0.180 A ATOM 13 C LIG 1 -5.728 1.578 0.279 0.00 0.00 +0.134 A ATOM 14 N LIG 1 -7.016 1.403 0.712 0.00 0.00 -0.128 NA ATOM 15 N LIG 1 -7.029 0.390 1.573 0.00 0.00 -0.063 NA ATOM 16 C LIG 1 -5.147 2.476 -0.622 0.00 0.00 -0.016 A ATOM 17 C LIG 1 -5.910 3.530 -1.362 0.00 0.00 +0.046 C ATOM 18 N LIG 1 -5.763 -0.063 1.680 0.00 0.00 -0.230 N ATOM 19 C LIG 1 -5.466 -1.177 2.535 0.00 0.00 +0.176 C ATOM 20 C LIG 1 -3.756 2.331 -0.818 0.00 0.00 +0.049 A ENDBRANCH 5 10 BRANCH 4 21 ATOM 21 C LIG 1 -1.255 -1.275 -0.206 0.00 0.00 -0.021 A ATOM 22 C LIG 1 -1.149 -1.598 -1.571 0.00 0.00 +0.007 A ATOM 23 C LIG 1 -1.502 -2.869 -2.033 0.00 0.00 +0.020 A ATOM 24 C LIG 1 -1.968 -3.827 -1.137 0.00 0.00 +0.041 A ATOM 25 CL LIG 1 -2.401 -5.392 -1.704 0.00 0.00 -0.084 Cl ATOM 26 C LIG 1 -2.088 -3.526 0.217 0.00 0.00 +0.020 A ATOM 27 C LIG 1 -1.735 -2.256 0.680 0.00 0.00 +0.007 A ENDBRANCH 4 21 BRANCH 1 31 ATOM 28 C LIG 1 6.777 1.024 -0.644 0.00 0.00 +0.214 A ATOM 29 N LIG 1 6.115 -0.047 -1.133 0.00 0.00 -0.221 NA ATOM 30 C LIG 1 4.762 0.008 -1.084 0.00 0.00 +0.126 A ATOM 31 C LIG 1 4.036 1.060 -0.534 0.00 0.00 +0.036 A ATOM 32 C LIG 1 4.758 2.153 -0.054 0.00 0.00 +0.018 A ATOM 33 C LIG 1 6.150 2.136 -0.105 0.00 0.00 +0.068 A BRANCH 28 35 ATOM 34 C LIG 1 8.730 -0.095 -1.283 0.00 0.00 +0.279 C ATOM 35 O LIG 1 8.157 1.050 -0.661 0.00 0.00 -0.480 OA ENDBRANCH 28 35 ENDBRANCH 1 31 BRANCH 2 36 ATOM 36 C LIG 1 2.287 -0.893 1.139 0.00 0.00 +0.083 C ATOM 37 C LIG 1 2.208 -2.286 0.518 0.00 0.00 +0.030 C ATOM 38 C LIG 1 1.623 -0.858 2.517 0.00 0.00 +0.030 C ENDBRANCH 2 36 TORSDOF 5