REMARK Name = BDB005427 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.286 0.965 0.193 0.00 0.00 +0.149 A ATOM 2 N LIG 1 1.371 -0.039 0.528 0.00 0.00 -0.322 N ATOM 3 C LIG 1 0.162 0.581 0.561 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -1.257 0.242 0.787 0.00 0.00 +0.161 C ATOM 5 N LIG 1 -1.857 1.618 0.676 0.00 0.00 -0.248 N ATOM 6 C LIG 1 -0.876 2.612 0.380 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -1.018 3.814 0.227 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 0.374 1.896 0.326 0.00 0.00 +0.150 A ATOM 9 N LIG 1 1.685 2.154 0.121 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.223 1.872 0.853 0.00 0.00 +0.104 A ATOM 11 C LIG 1 -4.110 0.857 1.579 0.00 0.00 +0.273 A ATOM 12 O LIG 1 -3.625 -0.115 2.159 0.00 0.00 -0.266 OA ATOM 13 N LIG 1 -5.486 1.110 1.583 0.00 0.00 -0.315 N ATOM 14 C LIG 1 -6.374 0.165 2.242 0.00 0.00 +0.152 C ATOM 15 C LIG 1 -6.019 2.290 1.101 0.00 0.00 +0.108 A ATOM 16 C LIG 1 -5.240 3.223 0.549 0.00 0.00 +0.059 A ATOM 17 CL LIG 1 -5.906 4.696 -0.043 0.00 0.00 -0.082 Cl ATOM 18 C LIG 1 -3.825 2.994 0.413 0.00 0.00 +0.050 A ENDBRANCH 5 10 BRANCH 4 19 ATOM 19 C LIG 1 -1.777 -0.730 -0.263 0.00 0.00 -0.021 A ATOM 20 C LIG 1 -1.806 -0.401 -1.631 0.00 0.00 +0.007 A ATOM 21 C LIG 1 -2.266 -1.319 -2.577 0.00 0.00 +0.020 A ATOM 22 C LIG 1 -2.702 -2.576 -2.168 0.00 0.00 +0.041 A ATOM 23 CL LIG 1 -3.268 -3.708 -3.333 0.00 0.00 -0.084 Cl ATOM 24 C LIG 1 -2.682 -2.923 -0.820 0.00 0.00 +0.020 A ATOM 25 C LIG 1 -2.221 -2.005 0.127 0.00 0.00 +0.007 A ENDBRANCH 4 19 BRANCH 1 27 ATOM 26 C LIG 1 4.279 0.253 -1.155 0.00 0.00 +0.230 A ATOM 27 C LIG 1 3.713 0.790 -0.015 0.00 0.00 +0.097 A ATOM 28 C LIG 1 4.628 1.228 0.916 0.00 0.00 +0.131 A ATOM 29 N LIG 1 5.964 1.089 0.785 0.00 0.00 -0.222 NA ATOM 30 C LIG 1 6.396 0.533 -0.349 0.00 0.00 +0.216 A ATOM 31 N LIG 1 5.607 0.086 -1.328 0.00 0.00 -0.179 NA BRANCH 30 32 ATOM 32 N LIG 1 7.755 0.368 -0.497 0.00 0.00 -0.327 N ATOM 33 H LIG 1 7.956 -0.393 -1.129 0.00 0.00 +0.145 HD ATOM 34 H LIG 1 8.208 0.367 0.405 0.00 0.00 +0.145 HD ENDBRANCH 30 32 BRANCH 26 36 ATOM 35 C LIG 1 4.091 -0.494 -3.373 0.00 0.00 +0.279 C ATOM 36 O LIG 1 3.422 -0.159 -2.161 0.00 0.00 -0.479 OA ENDBRANCH 26 36 ENDBRANCH 1 27 BRANCH 2 37 ATOM 37 C LIG 1 1.590 -1.442 0.863 0.00 0.00 +0.083 C ATOM 38 C LIG 1 1.825 -2.324 -0.359 0.00 0.00 +0.030 C ATOM 39 C LIG 1 2.656 -1.663 1.937 0.00 0.00 +0.030 C ENDBRANCH 2 37 TORSDOF 6