REMARK Name = BDB017880 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.225 -1.506 -2.487 0.00 0.00 -0.016 A ATOM 2 C LIG 1 2.606 -0.575 -1.503 0.00 0.00 +0.020 A ATOM 3 C LIG 1 1.634 -0.075 -0.656 0.00 0.00 +0.045 A ATOM 4 C LIG 1 1.776 0.885 0.447 0.00 0.00 +0.250 C ATOM 5 N LIG 1 0.521 1.064 0.997 0.00 0.00 -0.257 N ATOM 6 C LIG 1 -0.499 0.268 0.327 0.00 0.00 +0.192 C ATOM 7 O LIG 1 2.827 1.392 0.791 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 0.298 -0.456 -0.735 0.00 0.00 +0.019 A ATOM 9 C LIG 1 -0.107 -1.371 -1.692 0.00 0.00 +0.009 A ATOM 10 C LIG 1 0.859 -1.889 -2.564 0.00 0.00 +0.007 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -1.600 1.135 -0.307 0.00 0.00 +0.007 A ATOM 12 C LIG 1 -2.960 0.938 0.001 0.00 0.00 +0.010 A ATOM 13 C LIG 1 -3.953 1.739 -0.571 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -3.603 2.749 -1.462 0.00 0.00 +0.041 A ATOM 15 CL LIG 1 -4.825 3.741 -2.154 0.00 0.00 -0.084 Cl ATOM 16 C LIG 1 -2.269 2.961 -1.794 0.00 0.00 +0.020 A ATOM 17 C LIG 1 -1.276 2.158 -1.224 0.00 0.00 +0.010 A ENDBRANCH 6 11 BRANCH 1 19 ATOM 18 C LIG 1 3.328 -3.618 -3.328 0.00 0.00 +0.046 C ATOM 19 C LIG 1 3.250 -2.092 -3.459 0.00 0.00 +0.085 C ATOM 20 C LIG 1 2.928 -1.685 -4.902 0.00 0.00 +0.046 C BRANCH 19 21 ATOM 21 O LIG 1 4.552 -1.579 -3.154 0.00 0.00 -0.385 OA ATOM 22 H LIG 1 5.179 -1.952 -3.796 0.00 0.00 +0.211 HD ENDBRANCH 19 21 ENDBRANCH 1 19 BRANCH 6 23 ATOM 23 O LIG 1 -1.089 -0.645 1.264 0.00 0.00 -0.347 OA BRANCH 23 24 ATOM 24 C LIG 1 -0.222 -1.570 1.917 0.00 0.00 +0.169 C BRANCH 24 25 ATOM 25 C LIG 1 -1.056 -2.392 2.887 0.00 0.00 +0.043 C ATOM 26 C LIG 1 -2.116 -3.242 2.208 0.00 0.00 +0.165 C ATOM 27 O LIG 1 -2.386 -4.341 3.093 0.00 0.00 -0.379 OA ATOM 28 C LIG 1 -1.376 -4.367 4.111 0.00 0.00 +0.160 C ATOM 29 C LIG 1 -0.275 -3.433 3.656 0.00 0.00 +0.036 C ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 6 23 BRANCH 5 30 ATOM 30 C LIG 1 0.258 1.903 2.151 0.00 0.00 +0.146 C BRANCH 30 31 ATOM 31 C LIG 1 -0.151 3.310 1.789 0.00 0.00 -0.030 A ATOM 32 C LIG 1 0.772 4.194 1.208 0.00 0.00 +0.006 A ATOM 33 C LIG 1 0.387 5.486 0.844 0.00 0.00 +0.020 A ATOM 34 C LIG 1 -0.924 5.903 1.061 0.00 0.00 +0.041 A ATOM 35 CL LIG 1 -1.403 7.490 0.601 0.00 0.00 -0.084 Cl ATOM 36 C LIG 1 -1.850 5.044 1.646 0.00 0.00 +0.020 A ATOM 37 C LIG 1 -1.464 3.752 2.013 0.00 0.00 +0.006 A ENDBRANCH 30 31 ENDBRANCH 5 30 TORSDOF 8