REMARK Name = BDB005433 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.386 0.827 -0.588 0.00 0.00 +0.146 A ATOM 2 N LIG 1 -0.484 0.591 0.480 0.00 0.00 -0.322 N ATOM 3 C LIG 1 -1.693 0.346 -0.092 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -3.066 -0.019 0.307 0.00 0.00 +0.161 C ATOM 5 N LIG 1 -3.714 -0.003 -1.044 0.00 0.00 -0.253 N ATOM 6 C LIG 1 -2.790 0.227 -2.100 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -2.985 0.237 -3.305 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -1.531 0.453 -1.434 0.00 0.00 +0.150 A ATOM 9 N LIG 1 -0.252 0.747 -1.756 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -5.129 0.099 -1.183 0.00 0.00 +0.042 A ATOM 11 C LIG 1 -5.761 1.088 -1.972 0.00 0.00 -0.029 A ATOM 12 C LIG 1 -5.037 2.203 -2.680 0.00 0.00 +0.045 C ATOM 13 C LIG 1 -7.167 1.082 -2.095 0.00 0.00 +0.006 A ATOM 14 C LIG 1 -7.947 0.153 -1.413 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -7.328 -0.787 -0.604 0.00 0.00 +0.043 A ATOM 16 CL LIG 1 -8.280 -1.937 0.253 0.00 0.00 -0.083 Cl ATOM 17 C LIG 1 -5.938 -0.815 -0.487 0.00 0.00 +0.043 A ENDBRANCH 5 10 BRANCH 4 18 ATOM 18 C LIG 1 -3.110 -1.357 1.023 0.00 0.00 -0.021 A ATOM 19 C LIG 1 -3.561 -1.419 2.353 0.00 0.00 +0.007 A ATOM 20 C LIG 1 -3.596 -2.637 3.038 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -3.178 -3.803 2.401 0.00 0.00 +0.041 A ATOM 22 CL LIG 1 -3.217 -5.299 3.248 0.00 0.00 -0.084 Cl ATOM 23 C LIG 1 -2.727 -3.763 1.085 0.00 0.00 +0.020 A ATOM 24 C LIG 1 -2.692 -2.547 0.399 0.00 0.00 +0.007 A ENDBRANCH 4 18 BRANCH 1 26 ATOM 25 C LIG 1 2.292 2.435 -0.430 0.00 0.00 +0.131 A ATOM 26 C LIG 1 1.813 1.119 -0.481 0.00 0.00 +0.060 A ATOM 27 C LIG 1 2.736 0.065 -0.497 0.00 0.00 +0.028 A ATOM 28 C LIG 1 4.114 0.315 -0.399 0.00 0.00 +0.038 A ATOM 29 C LIG 1 4.573 1.637 -0.327 0.00 0.00 +0.016 A ATOM 30 C LIG 1 3.661 2.695 -0.334 0.00 0.00 +0.047 A BRANCH 28 31 ATOM 31 C LIG 1 5.037 -0.855 -0.393 0.00 0.00 +0.244 C ATOM 32 N LIG 1 6.258 -0.684 0.228 0.00 0.00 -0.309 N ATOM 33 H LIG 1 6.496 0.203 0.648 0.00 0.00 +0.149 HD ATOM 34 O LIG 1 4.683 -1.915 -0.897 0.00 0.00 -0.270 OA BRANCH 32 35 ATOM 35 C LIG 1 7.271 -1.731 0.224 0.00 0.00 +0.067 C ATOM 36 C LIG 1 8.067 -1.698 -1.079 0.00 0.00 +0.027 C ATOM 37 C LIG 1 8.196 -1.572 1.427 0.00 0.00 +0.027 C ENDBRANCH 32 35 ENDBRANCH 28 31 BRANCH 25 39 ATOM 38 C LIG 1 1.209 3.997 -1.714 0.00 0.00 +0.277 C ATOM 39 O LIG 1 1.427 3.500 -0.391 0.00 0.00 -0.494 OA ENDBRANCH 25 39 ENDBRANCH 1 26 BRANCH 2 40 ATOM 40 C LIG 1 -0.217 0.564 1.913 0.00 0.00 +0.083 C ATOM 41 C LIG 1 0.393 1.853 2.461 0.00 0.00 +0.030 C ATOM 42 C LIG 1 0.579 -0.668 2.338 0.00 0.00 +0.030 C ENDBRANCH 2 40 TORSDOF 7