REMARK Name = BDB043432 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.183 0.799 -0.477 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 2.147 0.008 -0.658 0.00 0.00 -0.304 N ATOM 3 H LIG 1 2.135 0.555 -1.527 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 1.029 0.062 0.132 0.00 0.00 +0.234 C ATOM 5 O LIG 1 0.984 -0.449 1.253 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 3.429 -0.495 -0.183 0.00 0.00 +0.146 C BRANCH 6 7 ATOM 7 C LIG 1 4.503 0.414 -0.788 0.00 0.00 +0.233 C ATOM 8 O LIG 1 4.618 0.552 -2.014 0.00 0.00 -0.288 OA BRANCH 7 9 ATOM 9 C LIG 1 5.344 1.198 0.201 0.00 0.00 +0.401 C ATOM 10 F LIG 1 6.566 1.505 -0.349 0.00 0.00 -0.184 F ATOM 11 F LIG 1 5.656 0.420 1.289 0.00 0.00 -0.184 F BRANCH 9 12 ATOM 12 C LIG 1 4.576 2.442 0.636 0.00 0.00 +0.385 C ATOM 13 O LIG 1 3.447 2.425 1.117 0.00 0.00 -0.244 OA BRANCH 12 14 ATOM 14 O LIG 1 5.312 3.574 0.442 0.00 0.00 -0.460 OA BRANCH 14 16 ATOM 15 C LIG 1 3.898 5.390 -0.310 0.00 0.00 +0.048 C ATOM 16 C LIG 1 4.703 4.811 0.839 0.00 0.00 +0.229 C ENDBRANCH 14 16 ENDBRANCH 12 14 ENDBRANCH 9 12 ENDBRANCH 7 9 ENDBRANCH 6 7 BRANCH 6 17 ATOM 17 C LIG 1 3.626 -1.948 -0.636 0.00 0.00 +0.033 C BRANCH 17 18 ATOM 18 C LIG 1 4.897 -2.624 -0.085 0.00 0.00 -0.009 C ATOM 19 C LIG 1 4.814 -2.860 1.434 0.00 0.00 +0.003 C ATOM 20 C LIG 1 6.040 -3.601 1.961 0.00 0.00 +0.000 C ATOM 21 C LIG 1 6.269 -4.913 1.220 0.00 0.00 +0.000 C ATOM 22 C LIG 1 6.360 -4.692 -0.285 0.00 0.00 +0.000 C ATOM 23 C LIG 1 5.133 -3.958 -0.819 0.00 0.00 +0.003 C ENDBRANCH 17 18 ENDBRANCH 6 17 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 24 ATOM 24 N LIG 1 -1.328 0.426 0.359 0.00 0.00 -0.302 N ATOM 25 H LIG 1 -1.109 0.065 1.286 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 -2.611 0.431 -0.128 0.00 0.00 +0.233 C ATOM 27 O LIG 1 -2.885 0.866 -1.245 0.00 0.00 -0.274 OA BRANCH 26 28 ATOM 28 C LIG 1 -3.666 -0.165 0.809 0.00 0.00 +0.167 C BRANCH 28 29 ATOM 29 N LIG 1 -5.041 0.139 0.319 0.00 0.00 -0.168 NA ATOM 30 H LIG 1 -5.113 -0.092 -0.680 0.00 0.00 +0.150 HD BRANCH 29 31 ATOM 31 S LIG 1 -5.533 1.736 0.455 0.00 0.00 +0.098 S ATOM 32 O LIG 1 -4.639 2.457 1.326 0.00 0.00 -0.141 OA ATOM 33 O LIG 1 -5.874 2.185 -0.872 0.00 0.00 -0.141 OA BRANCH 31 34 ATOM 34 N LIG 1 -6.974 1.454 1.286 0.00 0.00 -0.162 NA ATOM 35 C LIG 1 -7.948 2.588 1.221 0.00 0.00 +0.138 C ATOM 36 C LIG 1 -9.279 2.145 1.839 0.00 0.00 +0.177 C ATOM 37 O LIG 1 -9.108 1.716 3.199 0.00 0.00 -0.377 OA ATOM 38 C LIG 1 -8.190 0.613 3.262 0.00 0.00 +0.177 C ATOM 39 C LIG 1 -6.818 1.006 2.703 0.00 0.00 +0.138 C ENDBRANCH 31 34 ENDBRANCH 29 31 ENDBRANCH 28 29 BRANCH 28 40 ATOM 40 C LIG 1 -3.489 -1.686 0.968 0.00 0.00 +0.065 C BRANCH 40 41 ATOM 41 C LIG 1 -3.599 -2.493 -0.306 0.00 0.00 -0.045 A ATOM 42 C LIG 1 -4.849 -2.934 -0.763 0.00 0.00 +0.004 A ATOM 43 C LIG 1 -4.951 -3.674 -1.942 0.00 0.00 +0.000 A ATOM 44 C LIG 1 -3.807 -3.981 -2.674 0.00 0.00 +0.000 A ATOM 45 C LIG 1 -2.559 -3.552 -2.227 0.00 0.00 +0.000 A ATOM 46 C LIG 1 -2.455 -2.809 -1.049 0.00 0.00 +0.004 A ENDBRANCH 40 41 ENDBRANCH 28 40 ENDBRANCH 26 28 ENDBRANCH 1 24 BRANCH 1 47 ATOM 47 C LIG 1 0.029 2.320 -0.506 0.00 0.00 +0.087 C BRANCH 47 48 ATOM 48 C LIG 1 0.702 2.802 -1.757 0.00 0.00 +0.053 A ATOM 49 N LIG 1 1.830 2.135 -2.211 0.00 0.00 -0.230 NA ATOM 50 C LIG 1 2.262 2.667 -3.329 0.00 0.00 +0.156 A ATOM 51 S LIG 1 1.393 4.041 -3.870 0.00 0.00 -0.061 S ATOM 52 C LIG 1 0.343 3.893 -2.523 0.00 0.00 +0.071 A BRANCH 50 53 ATOM 53 N LIG 1 3.320 2.182 -3.993 0.00 0.00 -0.338 N ATOM 54 H LIG 1 3.926 1.548 -3.467 0.00 0.00 +0.144 HD ATOM 55 H LIG 1 3.824 2.805 -4.611 0.00 0.00 +0.144 HD ENDBRANCH 50 53 ENDBRANCH 47 48 ENDBRANCH 1 47 TORSDOF 19