REMARK Name = BDB059932 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.275 0.065 -0.612 0.00 0.00 +0.122 A ATOM 2 C LIG 1 -1.031 -0.117 -0.015 0.00 0.00 +0.046 A ATOM 3 C LIG 1 0.129 0.246 -0.703 0.00 0.00 +0.007 A ATOM 4 C LIG 1 0.048 0.821 -1.979 0.00 0.00 -0.044 A ATOM 5 C LIG 1 -1.213 1.045 -2.546 0.00 0.00 +0.007 A ATOM 6 C LIG 1 -2.372 0.679 -1.858 0.00 0.00 +0.046 A ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 -3.413 -0.232 0.080 0.00 0.00 -0.477 OA BRANCH 7 9 ATOM 8 C LIG 1 -4.320 -1.901 -1.519 0.00 0.00 +0.065 C ATOM 9 C LIG 1 -3.928 -1.580 -0.071 0.00 0.00 +0.181 C ATOM 10 C LIG 1 -2.984 -2.642 0.504 0.00 0.00 +0.065 C BRANCH 9 11 ATOM 11 C LIG 1 -5.219 -1.630 0.786 0.00 0.00 +0.275 C ATOM 12 N LIG 1 -5.386 -0.545 1.663 0.00 0.00 -0.182 N ATOM 13 H LIG 1 -4.704 0.211 1.637 0.00 0.00 +0.177 HD ATOM 14 O LIG 1 -6.030 -2.545 0.713 0.00 0.00 -0.270 OA BRANCH 12 15 ATOM 15 S LIG 1 -6.597 -0.361 2.770 0.00 0.00 +0.074 S ATOM 16 O LIG 1 -6.370 0.928 3.391 0.00 0.00 -0.150 OA ATOM 17 O LIG 1 -6.702 -1.560 3.571 0.00 0.00 -0.150 OA BRANCH 15 18 ATOM 18 C LIG 1 -8.050 -0.210 1.759 0.00 0.00 +0.109 A ATOM 19 C LIG 1 -8.414 1.046 1.259 0.00 0.00 +0.030 A ATOM 20 C LIG 1 -9.571 1.170 0.487 0.00 0.00 +0.022 A ATOM 21 C LIG 1 -10.357 0.045 0.228 0.00 0.00 +0.041 A ATOM 22 CL LIG 1 -11.779 0.202 -0.728 0.00 0.00 -0.084 Cl ATOM 23 C LIG 1 -10.001 -1.203 0.739 0.00 0.00 +0.022 A ATOM 24 C LIG 1 -8.847 -1.333 1.514 0.00 0.00 +0.030 A ENDBRANCH 15 18 ENDBRANCH 12 15 ENDBRANCH 9 11 ENDBRANCH 7 9 ENDBRANCH 1 7 BRANCH 4 25 ATOM 25 C LIG 1 1.306 1.225 -2.715 0.00 0.00 +0.076 C BRANCH 25 26 ATOM 26 C LIG 1 1.832 2.598 -2.284 0.00 0.00 +0.233 C BRANCH 26 27 ATOM 27 O LIG 1 2.385 2.577 -0.965 0.00 0.00 -0.492 OA BRANCH 27 28 ATOM 28 C LIG 1 3.675 2.164 -0.788 0.00 0.00 +0.121 A ATOM 29 C LIG 1 4.552 1.730 -1.782 0.00 0.00 +0.048 A ATOM 30 C LIG 1 5.850 1.326 -1.445 0.00 0.00 +0.033 A ATOM 31 C LIG 1 6.287 1.341 -0.117 0.00 0.00 +0.086 A ATOM 32 C LIG 1 5.407 1.790 0.873 0.00 0.00 +0.033 A ATOM 33 C LIG 1 4.111 2.193 0.539 0.00 0.00 +0.048 A BRANCH 31 34 ATOM 34 N LIG 1 7.606 0.956 0.180 0.00 0.00 -0.149 NA ATOM 35 N LIG 1 7.612 -0.058 0.914 0.00 0.00 -0.149 NA BRANCH 35 36 ATOM 36 C LIG 1 8.932 -0.448 1.202 0.00 0.00 +0.086 A ATOM 37 C LIG 1 9.393 -1.693 0.758 0.00 0.00 +0.029 A ATOM 38 C LIG 1 10.690 -2.119 1.054 0.00 0.00 +0.002 A ATOM 39 C LIG 1 11.535 -1.304 1.807 0.00 0.00 +0.000 A ATOM 40 C LIG 1 11.084 -0.068 2.267 0.00 0.00 +0.002 A ATOM 41 C LIG 1 9.787 0.356 1.969 0.00 0.00 +0.029 A ENDBRANCH 35 36 ENDBRANCH 31 34 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 4 25 TORSDOF 11