REMARK Name = BDB008047 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.072 -0.624 1.083 0.00 0.00 +0.195 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -2.311 -0.633 0.075 0.00 0.00 +0.131 A ATOM 3 C LIG 1 -0.963 -0.264 0.033 0.00 0.00 +0.021 A ATOM 4 C LIG 1 -0.774 0.490 -1.181 0.00 0.00 +0.006 A ATOM 5 C LIG 1 -2.008 0.558 -1.827 0.00 0.00 +0.049 A ATOM 6 C LIG 1 -2.198 1.224 -3.046 0.00 0.00 +0.046 A ATOM 7 C LIG 1 -1.087 1.840 -3.625 0.00 0.00 +0.043 A ATOM 8 C LIG 1 0.161 1.792 -3.017 0.00 0.00 +0.021 A ATOM 9 CL LIG 1 -1.270 2.668 -5.123 0.00 0.00 -0.083 Cl ATOM 10 C LIG 1 0.329 1.120 -1.799 0.00 0.00 +0.012 A ATOM 11 N LIG 1 -2.908 -0.130 -1.057 0.00 0.00 -0.349 N ATOM 12 H LIG 1 -3.886 -0.261 -1.282 0.00 0.00 +0.166 HD BRANCH 2 13 ATOM 13 C LIG 1 -3.022 -1.401 1.076 0.00 0.00 +0.356 C ATOM 14 O LIG 1 -2.554 -1.802 2.131 0.00 0.00 -0.243 OA BRANCH 13 15 ATOM 15 O LIG 1 -4.307 -1.600 0.664 0.00 0.00 -0.460 OA BRANCH 15 17 ATOM 16 C LIG 1 -6.489 -2.514 0.991 0.00 0.00 +0.048 C ATOM 17 C LIG 1 -5.101 -2.365 1.581 0.00 0.00 +0.229 C ENDBRANCH 15 17 ENDBRANCH 13 15 ENDBRANCH 2 13 ENDBRANCH 1 3 BRANCH 1 18 ATOM 18 C LIG 1 1.187 0.444 1.293 0.00 0.00 +0.239 C ATOM 19 N LIG 1 0.716 1.731 1.513 0.00 0.00 -0.309 N ATOM 20 H LIG 1 -0.261 1.909 1.310 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 2.380 0.158 1.356 0.00 0.00 -0.273 OA BRANCH 19 22 ATOM 22 C LIG 1 1.561 2.905 1.791 0.00 0.00 +0.026 C ATOM 23 C LIG 1 0.634 4.117 1.998 0.00 0.00 +0.031 C ATOM 24 C LIG 1 2.379 2.703 3.077 0.00 0.00 +0.031 C ATOM 25 C LIG 1 2.498 3.207 0.612 0.00 0.00 +0.031 C ENDBRANCH 19 22 ENDBRANCH 1 18 BRANCH 1 26 ATOM 26 N LIG 1 0.576 -2.000 0.912 0.00 0.00 -0.284 N ATOM 27 C LIG 1 0.959 -2.703 2.040 0.00 0.00 +0.329 C ATOM 28 O LIG 1 1.422 -3.837 2.056 0.00 0.00 -0.279 OA BRANCH 26 29 ATOM 29 C LIG 1 0.775 -2.619 -0.397 0.00 0.00 +0.143 C BRANCH 29 30 ATOM 30 C LIG 1 1.969 -2.123 -1.177 0.00 0.00 -0.027 A ATOM 31 C LIG 1 3.246 -2.060 -0.597 0.00 0.00 +0.046 A ATOM 32 C LIG 1 4.339 -1.635 -1.347 0.00 0.00 +0.159 A ATOM 33 F LIG 1 5.549 -1.572 -0.774 0.00 0.00 -0.202 F ATOM 34 C LIG 1 4.182 -1.288 -2.682 0.00 0.00 +0.158 A ATOM 35 F LIG 1 5.234 -0.879 -3.404 0.00 0.00 -0.202 F ATOM 36 C LIG 1 2.933 -1.371 -3.286 0.00 0.00 +0.041 A ATOM 37 C LIG 1 1.832 -1.796 -2.539 0.00 0.00 +0.008 A ENDBRANCH 29 30 ENDBRANCH 26 29 ENDBRANCH 1 26 TORSDOF 9