REMARK Name = BDB009681 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.159 -0.434 0.221 0.00 0.00 -0.290 N ATOM 2 C LIG 1 -0.417 0.666 -0.589 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -1.982 0.702 -0.639 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -2.505 0.511 0.803 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -1.960 -0.740 1.515 0.00 0.00 +0.055 C ATOM 6 C LIG 1 -2.548 -2.036 0.921 0.00 0.00 +0.021 C ATOM 7 C LIG 1 -0.440 -0.863 1.395 0.00 0.00 +0.223 C ATOM 8 O LIG 1 0.188 -1.419 2.302 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 0.153 2.042 -0.221 0.00 0.00 -0.026 A ATOM 10 C LIG 1 0.346 2.466 1.103 0.00 0.00 +0.007 A ATOM 11 C LIG 1 0.859 3.736 1.382 0.00 0.00 +0.020 A ATOM 12 C LIG 1 1.183 4.598 0.341 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 1.831 6.151 0.684 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 0.987 4.207 -0.979 0.00 0.00 +0.020 A ATOM 15 C LIG 1 0.470 2.940 -1.258 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 -2.683 -0.169 -1.698 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -2.008 -0.769 -2.774 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -2.688 -1.552 -3.715 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -1.807 -2.281 -5.003 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -4.062 -1.744 -3.624 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -4.764 -1.123 -2.598 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -4.085 -0.333 -1.661 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 1.558 -0.858 -0.087 0.00 0.00 +0.078 C BRANCH 23 25 ATOM 24 C LIG 1 0.826 -2.836 -1.548 0.00 0.00 +0.006 C ATOM 25 C LIG 1 1.617 -2.389 -0.326 0.00 0.00 +0.019 C ENDBRANCH 23 25 BRANCH 23 26 ATOM 26 C LIG 1 2.577 -0.436 1.008 0.00 0.00 +0.043 C BRANCH 26 27 ATOM 27 C LIG 1 3.971 0.063 0.521 0.00 0.00 +0.053 C ATOM 28 C LIG 1 4.655 -0.915 -0.443 0.00 0.00 +0.027 C ATOM 29 C LIG 1 3.857 1.437 -0.163 0.00 0.00 +0.027 C BRANCH 27 30 ATOM 30 C LIG 1 4.842 0.217 1.713 0.00 0.00 +0.069 C ATOM 31 N LIG 1 5.533 0.325 2.640 0.00 0.00 -0.196 NA ENDBRANCH 27 30 ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 1 23 BRANCH 5 32 ATOM 32 C LIG 1 -2.355 -0.724 3.016 0.00 0.00 +0.136 C BRANCH 32 33 ATOM 33 C LIG 1 -1.759 0.427 3.789 0.00 0.00 +0.306 C ATOM 34 O LIG 1 -2.355 1.469 4.016 0.00 0.00 -0.251 OA BRANCH 33 35 ATOM 35 O LIG 1 -0.482 0.234 4.175 0.00 0.00 -0.481 OA ATOM 36 H LIG 1 -0.082 -0.604 3.837 0.00 0.00 +0.295 HD ENDBRANCH 33 35 ENDBRANCH 32 33 ENDBRANCH 5 32 TORSDOF 10