REMARK Name = BDB053092 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 0.888 2.282 3.416 0.00 0.00 -0.270 OA ATOM 2 C LIG 1 0.051 1.849 2.647 0.00 0.00 +0.250 C ATOM 3 N LIG 1 0.088 1.806 1.269 0.00 0.00 -0.257 N ATOM 4 C LIG 1 -1.072 1.117 0.684 0.00 0.00 +0.192 C ATOM 5 C LIG 1 -1.943 0.922 1.919 0.00 0.00 +0.019 A ATOM 6 C LIG 1 -3.255 0.477 2.046 0.00 0.00 +0.009 A ATOM 7 C LIG 1 -3.815 0.390 3.327 0.00 0.00 +0.000 A ATOM 8 C LIG 1 -3.077 0.760 4.464 0.00 0.00 +0.001 A ATOM 9 C LIG 1 -1.772 1.235 4.335 0.00 0.00 +0.013 A ATOM 10 C LIG 1 -1.242 1.306 3.059 0.00 0.00 +0.045 A ENDROOT BRANCH 4 11 ATOM 11 C LIG 1 -1.719 1.990 -0.406 0.00 0.00 +0.007 A ATOM 12 C LIG 1 -2.434 3.158 -0.069 0.00 0.00 +0.010 A ATOM 13 C LIG 1 -3.001 3.970 -1.056 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -2.850 3.635 -2.398 0.00 0.00 +0.041 A ATOM 15 CL LIG 1 -3.545 4.634 -3.614 0.00 0.00 -0.084 Cl ATOM 16 C LIG 1 -2.130 2.501 -2.761 0.00 0.00 +0.020 A ATOM 17 C LIG 1 -1.564 1.690 -1.773 0.00 0.00 +0.010 A ENDBRANCH 4 11 BRANCH 3 18 ATOM 18 C LIG 1 1.205 2.327 0.503 0.00 0.00 +0.146 C BRANCH 18 19 ATOM 19 C LIG 1 2.191 1.281 0.040 0.00 0.00 -0.030 A ATOM 20 C LIG 1 2.854 0.462 0.967 0.00 0.00 +0.007 A ATOM 21 C LIG 1 3.788 -0.485 0.542 0.00 0.00 +0.027 A ATOM 22 C LIG 1 4.056 -0.617 -0.822 0.00 0.00 +0.098 A ATOM 23 C LIG 1 3.432 0.211 -1.758 0.00 0.00 +0.027 A ATOM 24 C LIG 1 2.499 1.155 -1.324 0.00 0.00 +0.007 A BRANCH 22 25 ATOM 25 S LIG 1 5.255 -1.818 -1.370 0.00 0.00 +0.091 S ATOM 26 O LIG 1 6.181 -2.011 -0.263 0.00 0.00 -0.161 OA ATOM 27 O LIG 1 5.763 -1.338 -2.648 0.00 0.00 -0.161 OA BRANCH 25 28 ATOM 28 C LIG 1 4.224 -3.296 -1.608 0.00 0.00 +0.526 C ATOM 29 F LIG 1 3.243 -3.103 -2.537 0.00 0.00 -0.150 F ATOM 30 F LIG 1 4.945 -4.373 -2.034 0.00 0.00 -0.150 F ATOM 31 F LIG 1 3.595 -3.686 -0.462 0.00 0.00 -0.150 F ENDBRANCH 25 28 ENDBRANCH 22 25 ENDBRANCH 18 19 ENDBRANCH 3 18 BRANCH 4 32 ATOM 32 O LIG 1 -0.560 -0.121 0.176 0.00 0.00 -0.347 OA BRANCH 32 33 ATOM 33 C LIG 1 -1.498 -1.180 -0.010 0.00 0.00 +0.172 C BRANCH 33 34 ATOM 34 C LIG 1 -0.878 -2.336 -0.782 0.00 0.00 +0.017 C ATOM 35 C LIG 1 0.264 -2.083 -1.748 0.00 0.00 +0.012 C ATOM 36 C LIG 1 0.535 -2.764 -0.435 0.00 0.00 +0.012 C BRANCH 34 37 ATOM 37 C LIG 1 -1.872 -3.411 -1.146 0.00 0.00 +0.165 C BRANCH 37 38 ATOM 38 O LIG 1 -2.390 -3.995 0.039 0.00 0.00 -0.394 OA ATOM 39 H LIG 1 -1.637 -4.399 0.504 0.00 0.00 +0.209 HD ENDBRANCH 37 38 ENDBRANCH 34 37 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 4 32 TORSDOF 10