REMARK Name = BDB005449 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.419 -0.306 0.709 0.00 0.00 +0.146 A ATOM 2 N LIG 1 1.481 -0.033 -0.298 0.00 0.00 -0.322 N ATOM 3 C LIG 1 0.265 -0.288 0.259 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -1.179 -0.299 -0.086 0.00 0.00 +0.161 C ATOM 5 N LIG 1 -1.727 -0.811 1.216 0.00 0.00 -0.251 N ATOM 6 C LIG 1 -0.728 -1.073 2.183 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -0.840 -1.555 3.298 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 0.504 -0.708 1.531 0.00 0.00 +0.150 A ATOM 9 N LIG 1 1.820 -0.694 1.832 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.109 -1.089 1.405 0.00 0.00 +0.060 A ATOM 11 C LIG 1 -3.823 -0.781 2.579 0.00 0.00 +0.060 A ATOM 12 C LIG 1 -3.241 -0.028 3.740 0.00 0.00 +0.067 C ATOM 13 N LIG 1 -5.148 -1.074 2.730 0.00 0.00 -0.257 NA ATOM 14 C LIG 1 -5.792 -1.663 1.700 0.00 0.00 +0.131 A ATOM 15 C LIG 1 -5.179 -1.978 0.506 0.00 0.00 +0.061 A ATOM 16 CL LIG 1 -6.053 -2.721 -0.771 0.00 0.00 -0.082 Cl ATOM 17 C LIG 1 -3.827 -1.687 0.359 0.00 0.00 +0.047 A ENDBRANCH 5 10 BRANCH 4 18 ATOM 18 C LIG 1 -1.757 1.072 -0.426 0.00 0.00 -0.018 A ATOM 19 C LIG 1 -2.532 1.316 -1.586 0.00 0.00 -0.044 A ATOM 20 C LIG 1 -2.895 0.257 -2.592 0.00 0.00 +0.044 C ATOM 21 C LIG 1 -3.061 2.606 -1.803 0.00 0.00 +0.023 A ATOM 22 C LIG 1 -2.818 3.644 -0.907 0.00 0.00 +0.041 A ATOM 23 CL LIG 1 -3.468 5.207 -1.210 0.00 0.00 -0.084 Cl ATOM 24 C LIG 1 -2.057 3.420 0.230 0.00 0.00 +0.020 A ATOM 25 C LIG 1 -1.538 2.147 0.469 0.00 0.00 +0.007 A ENDBRANCH 4 18 BRANCH 1 27 ATOM 26 C LIG 1 4.620 -1.029 -0.261 0.00 0.00 +0.131 A ATOM 27 C LIG 1 3.871 -0.183 0.572 0.00 0.00 +0.059 A ATOM 28 C LIG 1 4.545 0.787 1.325 0.00 0.00 +0.015 A ATOM 29 C LIG 1 5.929 0.941 1.210 0.00 0.00 +0.001 A ATOM 30 C LIG 1 6.654 0.123 0.344 0.00 0.00 +0.004 A ATOM 31 C LIG 1 6.000 -0.861 -0.396 0.00 0.00 +0.046 A BRANCH 26 33 ATOM 32 C LIG 1 3.961 -3.224 -0.278 0.00 0.00 +0.277 C ATOM 33 O LIG 1 4.012 -2.000 -1.018 0.00 0.00 -0.494 OA ENDBRANCH 26 33 ENDBRANCH 1 27 BRANCH 2 34 ATOM 34 C LIG 1 1.794 0.427 -1.648 0.00 0.00 +0.083 C ATOM 35 C LIG 1 1.237 -0.501 -2.725 0.00 0.00 +0.030 C ATOM 36 C LIG 1 1.394 1.882 -1.883 0.00 0.00 +0.030 C ENDBRANCH 2 34 TORSDOF 5