REMARK Name = BDB049572 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.299 0.204 0.199 0.00 0.00 +0.044 A ATOM 2 N LIG 1 0.147 0.087 -0.566 0.00 0.00 -0.215 N ATOM 3 C LIG 1 -0.469 1.324 -0.720 0.00 0.00 +0.073 A ATOM 4 C LIG 1 0.337 2.252 -0.055 0.00 0.00 +0.002 A ATOM 5 C LIG 1 -0.037 3.611 -0.041 0.00 0.00 +0.022 A ATOM 6 C LIG 1 -1.216 4.027 -0.681 0.00 0.00 +0.055 A ATOM 7 C LIG 1 -2.002 3.080 -1.346 0.00 0.00 +0.014 A ATOM 8 C LIG 1 -1.648 1.726 -1.374 0.00 0.00 +0.029 A ATOM 9 C LIG 1 1.434 1.547 0.502 0.00 0.00 +0.033 A ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -1.604 5.486 -0.685 0.00 0.00 +0.417 C ATOM 11 F LIG 1 -2.949 5.682 -0.776 0.00 0.00 -0.166 F ATOM 12 F LIG 1 -1.055 6.166 -1.728 0.00 0.00 -0.166 F ATOM 13 F LIG 1 -1.210 6.145 0.441 0.00 0.00 -0.166 F ENDBRANCH 6 10 BRANCH 2 14 ATOM 14 S LIG 1 -0.588 -1.374 -1.092 0.00 0.00 +0.084 S ATOM 15 O LIG 1 0.336 -2.464 -0.847 0.00 0.00 -0.148 OA ATOM 16 O LIG 1 -1.088 -1.100 -2.426 0.00 0.00 -0.148 OA BRANCH 14 17 ATOM 17 C LIG 1 -1.964 -1.587 0.004 0.00 0.00 +0.112 A ATOM 18 C LIG 1 -3.242 -1.777 -0.532 0.00 0.00 +0.049 A ATOM 19 C LIG 1 -4.321 -1.934 0.334 0.00 0.00 +0.043 A ATOM 20 CL LIG 1 -5.901 -2.157 -0.307 0.00 0.00 -0.083 Cl ATOM 21 C LIG 1 -4.133 -1.909 1.716 0.00 0.00 +0.020 A ATOM 22 C LIG 1 -2.852 -1.732 2.243 0.00 0.00 +0.003 A ATOM 23 C LIG 1 -1.761 -1.572 1.388 0.00 0.00 +0.029 A ENDBRANCH 14 17 ENDBRANCH 2 14 BRANCH 1 24 ATOM 24 C LIG 1 2.226 -0.904 0.597 0.00 0.00 +0.056 C BRANCH 24 25 ATOM 25 C LIG 1 3.200 -1.259 -0.533 0.00 0.00 +0.017 C BRANCH 25 26 ATOM 26 C LIG 1 3.912 -2.591 -0.301 0.00 0.00 +0.121 C BRANCH 26 28 ATOM 27 O LIG 1 5.180 -1.567 1.503 0.00 0.00 -0.251 OA ATOM 28 C LIG 1 4.891 -2.555 0.849 0.00 0.00 +0.305 C BRANCH 28 29 ATOM 29 O LIG 1 5.443 -3.768 1.089 0.00 0.00 -0.481 OA ATOM 30 H LIG 1 5.129 -4.468 0.485 0.00 0.00 +0.295 HD ENDBRANCH 28 29 ENDBRANCH 26 28 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 1 24 TORSDOF 8