REMARK Name = BDB023211 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.438 0.450 2.486 0.00 0.00 -0.179 N ATOM 2 H LIG 1 1.154 -0.380 2.992 0.00 0.00 +0.177 HD ATOM 3 C LIG 1 0.636 1.050 1.508 0.00 0.00 +0.298 C ATOM 4 O LIG 1 1.025 2.002 0.848 0.00 0.00 -0.265 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -0.638 0.385 1.317 0.00 0.00 +0.192 A ATOM 6 O LIG 1 -1.409 0.784 0.253 0.00 0.00 -0.450 OA ATOM 7 C LIG 1 -2.548 0.041 0.261 0.00 0.00 +0.140 A ATOM 8 C LIG 1 -2.530 -0.847 1.322 0.00 0.00 +0.056 A ATOM 9 C LIG 1 -3.636 -1.691 1.481 0.00 0.00 +0.136 A ATOM 10 C LIG 1 -4.703 -1.619 0.580 0.00 0.00 +0.062 A ATOM 11 C LIG 1 -4.691 -0.717 -0.494 0.00 0.00 +0.036 A ATOM 12 F LIG 1 -3.681 -2.570 2.491 0.00 0.00 -0.205 F ATOM 13 C LIG 1 -3.592 0.145 -0.658 0.00 0.00 +0.070 A ATOM 14 C LIG 1 -1.303 -0.623 2.000 0.00 0.00 +0.066 A BRANCH 11 15 ATOM 15 N LIG 1 -5.786 -0.650 -1.383 0.00 0.00 -0.330 N ATOM 16 C LIG 1 -5.782 -0.165 -2.735 0.00 0.00 +0.106 C ATOM 17 C LIG 1 -7.147 -0.841 -2.892 0.00 0.00 +0.038 C ATOM 18 C LIG 1 -6.730 -1.689 -1.686 0.00 0.00 +0.106 C ENDBRANCH 11 15 ENDBRANCH 3 5 BRANCH 1 19 ATOM 19 S LIG 1 2.704 1.227 3.237 0.00 0.00 +0.076 S ATOM 20 O LIG 1 3.102 0.300 4.277 0.00 0.00 -0.150 OA ATOM 21 O LIG 1 2.259 2.566 3.545 0.00 0.00 -0.150 OA BRANCH 19 24 ATOM 22 C LIG 1 5.002 0.663 -0.078 0.00 0.00 -0.017 A ATOM 23 C LIG 1 3.953 0.602 0.854 0.00 0.00 +0.036 A ATOM 24 C LIG 1 4.034 1.292 2.075 0.00 0.00 +0.127 A ATOM 25 C LIG 1 5.181 2.029 2.384 0.00 0.00 +0.068 A ATOM 26 CL LIG 1 5.416 2.864 3.877 0.00 0.00 -0.082 Cl ATOM 27 C LIG 1 6.229 2.090 1.460 0.00 0.00 +0.022 A ATOM 28 C LIG 1 6.138 1.419 0.239 0.00 0.00 +0.008 A BRANCH 22 30 ATOM 29 C LIG 1 4.434 0.910 -2.511 0.00 0.00 +0.043 C ATOM 30 C LIG 1 4.878 -0.045 -1.411 0.00 0.00 +0.141 C BRANCH 30 31 ATOM 31 O LIG 1 6.135 -0.621 -1.758 0.00 0.00 -0.387 OA ATOM 32 H LIG 1 6.021 -1.069 -2.613 0.00 0.00 +0.210 HD ENDBRANCH 30 31 ENDBRANCH 22 30 ENDBRANCH 19 24 ENDBRANCH 1 19 TORSDOF 6