REMARK Name = BDB011589 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.399 0.036 0.599 0.00 0.00 +0.147 A ATOM 2 N LIG 1 1.131 -0.555 0.570 0.00 0.00 -0.321 N ATOM 3 C LIG 1 0.487 -0.027 -0.524 0.00 0.00 +0.087 A ATOM 4 C LIG 1 -0.911 -0.107 -1.024 0.00 0.00 +0.163 C ATOM 5 N LIG 1 -0.849 0.057 -2.501 0.00 0.00 -0.239 N ATOM 6 C LIG 1 0.083 0.916 -3.113 0.00 0.00 +0.313 C ATOM 7 N LIG 1 1.209 1.227 -2.394 0.00 0.00 -0.252 N ATOM 8 H LIG 1 1.946 1.745 -2.848 0.00 0.00 +0.158 HD ATOM 9 O LIG 1 -0.052 1.391 -4.242 0.00 0.00 -0.252 OA ATOM 10 C LIG 1 1.452 0.669 -1.184 0.00 0.00 +0.150 A ATOM 11 N LIG 1 2.609 0.741 -0.503 0.00 0.00 -0.212 NA ENDROOT BRANCH 5 12 ATOM 12 C LIG 1 -1.769 -0.673 -3.333 0.00 0.00 +0.075 A ATOM 13 C LIG 1 -1.347 -1.220 -4.562 0.00 0.00 +0.163 A ATOM 14 F LIG 1 -0.053 -1.153 -4.917 0.00 0.00 -0.202 F ATOM 15 C LIG 1 -2.230 -1.930 -5.378 0.00 0.00 +0.078 A ATOM 16 CL LIG 1 -1.696 -2.613 -6.867 0.00 0.00 -0.081 Cl ATOM 17 C LIG 1 -3.552 -2.119 -4.982 0.00 0.00 +0.023 A ATOM 18 C LIG 1 -3.983 -1.606 -3.762 0.00 0.00 +0.003 A ATOM 19 C LIG 1 -3.096 -0.897 -2.942 0.00 0.00 +0.026 A ENDBRANCH 5 12 BRANCH 1 21 ATOM 20 C LIG 1 3.131 0.212 3.001 0.00 0.00 +0.131 A ATOM 21 C LIG 1 3.395 -0.120 1.663 0.00 0.00 +0.059 A ATOM 22 C LIG 1 4.676 -0.581 1.329 0.00 0.00 +0.015 A ATOM 23 C LIG 1 5.652 -0.754 2.315 0.00 0.00 +0.001 A ATOM 24 C LIG 1 5.359 -0.463 3.647 0.00 0.00 +0.004 A ATOM 25 C LIG 1 4.097 0.018 3.992 0.00 0.00 +0.046 A BRANCH 20 27 ATOM 26 C LIG 1 1.870 2.106 3.295 0.00 0.00 +0.277 C ATOM 27 O LIG 1 1.901 0.680 3.392 0.00 0.00 -0.494 OA ENDBRANCH 20 27 ENDBRANCH 1 21 BRANCH 4 28 ATOM 28 C LIG 1 -1.815 0.942 -0.357 0.00 0.00 -0.021 A ATOM 29 C LIG 1 -2.938 0.539 0.389 0.00 0.00 +0.007 A ATOM 30 C LIG 1 -3.769 1.475 1.012 0.00 0.00 +0.019 A ATOM 31 C LIG 1 -3.496 2.840 0.900 0.00 0.00 +0.052 A ATOM 32 C LIG 1 -2.391 3.261 0.161 0.00 0.00 +0.019 A ATOM 33 C LIG 1 -1.561 2.322 -0.461 0.00 0.00 +0.007 A BRANCH 31 34 ATOM 34 C LIG 1 -4.346 3.800 1.542 0.00 0.00 +0.099 C ATOM 35 N LIG 1 -5.037 4.570 2.067 0.00 0.00 -0.191 NA ENDBRANCH 31 34 ENDBRANCH 4 28 BRANCH 2 36 ATOM 36 C LIG 1 0.698 -1.645 1.442 0.00 0.00 +0.083 C ATOM 37 C LIG 1 0.589 -2.968 0.679 0.00 0.00 +0.030 C ATOM 38 C LIG 1 -0.575 -1.341 2.224 0.00 0.00 +0.030 C ENDBRANCH 2 36 TORSDOF 6