REMARK Name = BDB049573 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.597 0.543 -1.380 0.00 0.00 +0.044 A ATOM 2 N LIG 1 0.774 0.700 -1.198 0.00 0.00 -0.215 N ATOM 3 C LIG 1 1.047 1.835 -0.443 0.00 0.00 +0.073 A ATOM 4 C LIG 1 -0.185 2.460 -0.220 0.00 0.00 +0.002 A ATOM 5 C LIG 1 -0.236 3.667 0.509 0.00 0.00 +0.022 A ATOM 6 C LIG 1 0.941 4.235 1.023 0.00 0.00 +0.055 A ATOM 7 C LIG 1 2.161 3.598 0.785 0.00 0.00 +0.014 A ATOM 8 C LIG 1 2.234 2.402 0.060 0.00 0.00 +0.029 A ATOM 9 C LIG 1 -1.189 1.665 -0.827 0.00 0.00 +0.033 A ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 0.888 5.536 1.784 0.00 0.00 +0.417 C ATOM 11 F LIG 1 1.880 5.653 2.712 0.00 0.00 -0.166 F ATOM 12 F LIG 1 1.008 6.619 0.969 0.00 0.00 -0.166 F ATOM 13 F LIG 1 -0.278 5.709 2.467 0.00 0.00 -0.166 F ENDBRANCH 6 10 BRANCH 2 14 ATOM 14 S LIG 1 1.952 -0.462 -1.673 0.00 0.00 +0.084 S ATOM 15 O LIG 1 3.267 0.093 -1.431 0.00 0.00 -0.148 OA ATOM 16 O LIG 1 1.549 -0.901 -2.996 0.00 0.00 -0.148 OA BRANCH 14 17 ATOM 17 C LIG 1 1.727 -1.802 -0.528 0.00 0.00 +0.111 A ATOM 18 C LIG 1 1.591 -3.105 -1.018 0.00 0.00 +0.030 A ATOM 19 C LIG 1 1.391 -4.159 -0.123 0.00 0.00 +0.022 A ATOM 20 C LIG 1 1.336 -3.905 1.248 0.00 0.00 +0.041 A ATOM 21 CL LIG 1 1.082 -5.204 2.346 0.00 0.00 -0.084 Cl ATOM 22 C LIG 1 1.487 -2.607 1.735 0.00 0.00 +0.022 A ATOM 23 C LIG 1 1.688 -1.547 0.847 0.00 0.00 +0.030 A ENDBRANCH 14 17 ENDBRANCH 2 14 BRANCH 1 24 ATOM 24 C LIG 1 -1.272 -0.600 -2.087 0.00 0.00 +0.056 C BRANCH 24 25 ATOM 25 C LIG 1 -2.557 -1.074 -1.399 0.00 0.00 +0.017 C BRANCH 25 26 ATOM 26 C LIG 1 -2.292 -1.731 -0.047 0.00 0.00 +0.121 C BRANCH 26 28 ATOM 27 O LIG 1 -4.316 -1.525 1.278 0.00 0.00 -0.251 OA ATOM 28 C LIG 1 -3.580 -2.190 0.569 0.00 0.00 +0.305 C BRANCH 28 29 ATOM 29 O LIG 1 -3.898 -3.453 0.231 0.00 0.00 -0.481 OA ATOM 30 H LIG 1 -4.752 -3.616 0.684 0.00 0.00 +0.295 HD ENDBRANCH 28 29 ENDBRANCH 26 28 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 1 24 TORSDOF 8