REMARK Name = BDB005789 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.386 -0.835 -0.103 0.00 0.00 -0.310 N ATOM 2 C LIG 1 -0.652 -1.733 0.077 0.00 0.00 +0.096 A ATOM 3 C LIG 1 -0.187 -2.569 1.091 0.00 0.00 +0.095 A ATOM 4 C LIG 1 -0.992 -3.586 1.605 0.00 0.00 +0.061 A ATOM 5 C LIG 1 -2.254 -3.695 1.052 0.00 0.00 +0.112 A ATOM 6 N LIG 1 -2.709 -2.896 0.058 0.00 0.00 -0.241 NA ATOM 7 N LIG 1 1.089 -2.245 1.464 0.00 0.00 -0.214 NA ATOM 8 C LIG 1 -1.928 -1.914 -0.465 0.00 0.00 +0.099 A ATOM 9 C LIG 1 1.428 -1.234 0.708 0.00 0.00 +0.197 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.219 -4.721 1.520 0.00 0.00 +0.201 A ATOM 11 N LIG 1 -2.933 -5.551 2.538 0.00 0.00 -0.270 N ATOM 12 H LIG 1 -2.118 -5.624 3.118 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 -4.005 -6.339 2.709 0.00 0.00 +0.440 A ATOM 14 O LIG 1 -4.111 -7.215 3.552 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 -4.955 -5.994 1.786 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 -4.397 -4.922 1.023 0.00 0.00 -0.053 NA ENDBRANCH 5 10 BRANCH 8 17 ATOM 17 C LIG 1 -2.516 -1.150 -1.550 0.00 0.00 +0.022 A ATOM 18 C LIG 1 -3.589 -0.276 -1.331 0.00 0.00 +0.033 A ATOM 19 C LIG 1 -4.125 0.445 -2.393 0.00 0.00 +0.060 A ATOM 20 CL LIG 1 -5.415 1.547 -2.137 0.00 0.00 -0.082 Cl ATOM 21 C LIG 1 -3.582 0.264 -3.655 0.00 0.00 +0.130 A ATOM 22 N LIG 1 -2.558 -0.582 -3.918 0.00 0.00 -0.261 NA ATOM 23 C LIG 1 -2.070 -1.283 -2.865 0.00 0.00 +0.120 A ENDBRANCH 8 17 BRANCH 9 24 ATOM 24 N LIG 1 2.611 -0.583 0.757 0.00 0.00 -0.311 N ATOM 25 H LIG 1 3.058 -0.741 1.661 0.00 0.00 +0.149 HD BRANCH 24 26 ATOM 26 C LIG 1 3.590 -0.979 -0.260 0.00 0.00 +0.139 C BRANCH 26 27 ATOM 27 C LIG 1 4.846 -0.157 -0.094 0.00 0.00 -0.030 A ATOM 28 C LIG 1 6.065 -0.771 0.227 0.00 0.00 +0.005 A ATOM 29 C LIG 1 7.225 -0.007 0.373 0.00 0.00 +0.000 A ATOM 30 C LIG 1 7.179 1.375 0.200 0.00 0.00 +0.000 A ATOM 31 C LIG 1 5.973 1.997 -0.117 0.00 0.00 +0.000 A ATOM 32 C LIG 1 4.813 1.236 -0.264 0.00 0.00 +0.005 A ENDBRANCH 26 27 ENDBRANCH 24 26 ENDBRANCH 9 24 BRANCH 1 33 ATOM 33 C LIG 1 0.378 0.370 -0.916 0.00 0.00 +0.128 C BRANCH 33 38 ATOM 34 C LIG 1 -2.871 3.800 0.514 0.00 0.00 +0.007 C ATOM 35 C LIG 1 -1.373 4.118 0.567 0.00 0.00 -0.014 C ATOM 36 C LIG 1 -0.734 4.043 -0.821 0.00 0.00 +0.003 C ATOM 37 C LIG 1 -0.654 2.622 -1.382 0.00 0.00 +0.005 C ATOM 38 C LIG 1 -0.428 1.535 -0.313 0.00 0.00 +0.009 C ATOM 39 C LIG 1 0.232 2.129 0.936 0.00 0.00 +0.005 C ATOM 40 C LIG 1 -0.638 3.217 1.576 0.00 0.00 +0.003 C ENDBRANCH 33 38 ENDBRANCH 1 33 TORSDOF 7