REMARK Name = BDB013488 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.713 -4.253 0.398 0.00 0.00 +0.044 C ATOM 2 C LIG 1 -0.539 -3.486 -0.147 0.00 0.00 -0.046 A ATOM 3 C LIG 1 -0.668 -2.174 -0.637 0.00 0.00 -0.028 A ATOM 4 C LIG 1 0.476 -1.505 -1.114 0.00 0.00 +0.009 A ATOM 5 C LIG 1 1.760 -2.080 -1.058 0.00 0.00 -0.039 A ATOM 6 C LIG 1 1.865 -3.382 -0.560 0.00 0.00 +0.004 A ATOM 7 C LIG 1 0.733 -4.074 -0.115 0.00 0.00 +0.004 A ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 -1.989 -1.426 -0.618 0.00 0.00 +0.145 C BRANCH 8 9 ATOM 9 N LIG 1 -2.479 -1.133 0.752 0.00 0.00 -0.169 NA ATOM 10 S LIG 1 -4.140 -0.874 0.905 0.00 0.00 +0.065 S ATOM 11 O LIG 1 -4.809 -1.915 0.151 0.00 0.00 -0.153 OA ATOM 12 O LIG 1 -4.443 -0.665 2.305 0.00 0.00 -0.153 OA ATOM 13 C LIG 1 -4.470 0.659 0.073 0.00 0.00 +0.147 A ATOM 14 C LIG 1 -3.524 1.672 -0.099 0.00 0.00 +0.147 A ATOM 15 C LIG 1 -3.866 2.796 -0.864 0.00 0.00 +0.047 A ATOM 16 C LIG 1 -5.140 2.929 -1.419 0.00 0.00 +0.004 A ATOM 17 C LIG 1 -6.086 1.928 -1.229 0.00 0.00 +0.002 A ATOM 18 O LIG 1 -2.233 1.699 0.350 0.00 0.00 -0.486 OA ATOM 19 C LIG 1 -2.032 1.183 1.671 0.00 0.00 +0.186 C ATOM 20 C LIG 1 -0.933 2.029 2.314 0.00 0.00 +0.053 C ATOM 21 C LIG 1 -5.751 0.793 -0.492 0.00 0.00 +0.032 A ATOM 22 C LIG 1 -1.587 -0.283 1.591 0.00 0.00 +0.154 C ENDBRANCH 8 9 ENDBRANCH 3 8 BRANCH 5 23 ATOM 23 C LIG 1 2.959 -1.245 -1.521 0.00 0.00 +0.061 C BRANCH 23 24 ATOM 24 C LIG 1 3.030 0.117 -0.815 0.00 0.00 -0.019 A ATOM 25 C LIG 1 3.146 0.272 0.581 0.00 0.00 +0.074 A ATOM 26 CL LIG 1 3.282 -1.007 1.710 0.00 0.00 -0.081 Cl ATOM 27 C LIG 1 3.147 1.553 1.161 0.00 0.00 +0.131 A ATOM 28 N LIG 1 3.223 1.973 2.467 0.00 0.00 -0.128 NA ATOM 29 N LIG 1 3.177 3.299 2.482 0.00 0.00 -0.065 NA ATOM 30 N LIG 1 3.075 3.714 1.209 0.00 0.00 -0.247 N ATOM 31 C LIG 1 3.015 5.122 0.918 0.00 0.00 +0.175 C ATOM 32 C LIG 1 3.052 2.665 0.329 0.00 0.00 +0.090 A ATOM 33 C LIG 1 2.963 2.571 -1.061 0.00 0.00 +0.030 A ATOM 34 C LIG 1 2.952 1.280 -1.610 0.00 0.00 +0.008 A ENDBRANCH 23 24 BRANCH 23 35 ATOM 35 C LIG 1 4.344 -1.916 -1.494 0.00 0.00 +0.133 C BRANCH 35 36 ATOM 36 C LIG 1 4.480 -2.912 -2.612 0.00 0.00 +0.306 C ATOM 37 O LIG 1 4.213 -2.723 -3.787 0.00 0.00 -0.251 OA BRANCH 36 38 ATOM 38 O LIG 1 4.986 -4.090 -2.203 0.00 0.00 -0.481 OA ATOM 39 H LIG 1 5.033 -4.632 -3.019 0.00 0.00 +0.295 HD ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 23 35 ENDBRANCH 5 23 TORSDOF 7