REMARK Name = BDB044981 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.488 -0.678 -0.393 0.00 0.00 -0.288 N ATOM 2 C LIG 1 -1.183 0.394 0.382 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -2.558 0.847 -0.185 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -2.510 0.914 -1.713 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -2.069 -0.428 -2.332 0.00 0.00 +0.055 C ATOM 6 C LIG 1 -2.018 -0.211 -3.860 0.00 0.00 +0.021 C ATOM 7 C LIG 1 -0.670 -0.748 -1.786 0.00 0.00 +0.223 C ATOM 8 O LIG 1 0.243 -1.075 -2.542 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -1.338 0.036 1.863 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -0.725 0.835 2.844 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -0.859 0.528 4.200 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -1.611 -0.577 4.588 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 -1.778 -0.955 6.258 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -2.227 -1.380 3.632 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -2.092 -1.074 2.276 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 -3.030 2.176 0.402 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -4.166 2.204 1.229 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -4.605 3.404 1.789 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -5.999 3.413 2.798 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -3.925 4.592 1.539 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -2.795 4.579 0.724 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -2.349 3.381 0.160 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 0.881 -1.079 0.123 0.00 0.00 +0.105 C BRANCH 23 25 ATOM 24 C LIG 1 -0.172 -3.473 -0.016 0.00 0.00 +0.012 C ATOM 25 C LIG 1 1.128 -2.656 0.152 0.00 0.00 -0.018 C ATOM 26 C LIG 1 2.125 -3.163 -0.908 0.00 0.00 +0.012 C ATOM 27 C LIG 1 1.688 -3.049 1.543 0.00 0.00 +0.012 C ENDBRANCH 23 25 BRANCH 23 28 ATOM 28 C LIG 1 1.982 -0.210 -0.532 0.00 0.00 +0.208 C BRANCH 28 29 ATOM 29 S LIG 1 3.269 0.267 0.608 0.00 0.00 +0.034 S ATOM 30 O LIG 1 4.162 -0.840 0.855 0.00 0.00 -0.158 OA ATOM 31 O LIG 1 2.664 1.008 1.695 0.00 0.00 -0.158 OA BRANCH 29 32 ATOM 32 N LIG 1 4.136 1.399 -0.315 0.00 0.00 -0.175 NA ATOM 33 C LIG 1 5.152 2.192 0.470 0.00 0.00 +0.184 C ATOM 34 C LIG 1 6.422 2.188 -0.375 0.00 0.00 +0.264 C ATOM 35 F LIG 1 7.267 1.211 0.025 0.00 0.00 -0.204 F ATOM 36 F LIG 1 7.086 3.358 -0.309 0.00 0.00 -0.204 F ATOM 37 C LIG 1 5.938 1.910 -1.776 0.00 0.00 +0.094 C ATOM 38 C LIG 1 4.842 0.890 -1.526 0.00 0.00 +0.115 C ENDBRANCH 29 32 ENDBRANCH 28 29 ENDBRANCH 23 28 ENDBRANCH 1 23 BRANCH 5 39 ATOM 39 C LIG 1 -3.064 -1.557 -1.963 0.00 0.00 +0.136 C BRANCH 39 40 ATOM 40 C LIG 1 -2.940 -2.841 -2.760 0.00 0.00 +0.306 C ATOM 41 O LIG 1 -1.927 -3.252 -3.296 0.00 0.00 -0.251 OA BRANCH 40 42 ATOM 42 O LIG 1 -4.093 -3.551 -2.778 0.00 0.00 -0.481 OA ATOM 43 H LIG 1 -4.838 -3.148 -2.295 0.00 0.00 +0.295 HD ENDBRANCH 40 42 ENDBRANCH 39 40 ENDBRANCH 5 39 TORSDOF 10