REMARK Name = BDB033197 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.400 0.916 1.268 0.00 0.00 -0.311 N ATOM 2 C LIG 1 -1.783 1.081 -0.097 0.00 0.00 +0.115 C ATOM 3 C LIG 1 -0.273 1.215 -0.428 0.00 0.00 +0.004 C ATOM 4 C LIG 1 0.032 2.379 -1.377 0.00 0.00 +0.025 C ATOM 5 C LIG 1 1.533 2.422 -1.655 0.00 0.00 +0.085 C ATOM 6 N LIG 1 2.073 1.172 -2.227 0.00 0.00 -0.300 NA ATOM 7 C LIG 1 1.116 0.067 -2.194 0.00 0.00 +0.085 C ATOM 8 C LIG 1 0.428 -0.094 -0.842 0.00 0.00 +0.025 C ATOM 9 C LIG 1 -0.124 1.534 1.084 0.00 0.00 +0.115 C ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 -3.534 0.725 2.457 0.00 0.00 +0.186 A ATOM 11 C LIG 1 -2.155 0.908 2.449 0.00 0.00 +0.167 A ATOM 12 N LIG 1 -1.472 1.055 3.608 0.00 0.00 -0.217 NA ATOM 13 C LIG 1 -2.171 0.988 4.751 0.00 0.00 +0.223 A ATOM 14 N LIG 1 -3.490 0.783 4.860 0.00 0.00 -0.240 NA ATOM 15 C LIG 1 -4.143 0.632 3.696 0.00 0.00 +0.162 A BRANCH 10 16 ATOM 16 O LIG 1 -4.265 0.584 1.312 0.00 0.00 -0.450 OA BRANCH 16 18 ATOM 17 C LIG 1 -5.888 1.392 -0.212 0.00 0.00 +0.082 A ATOM 18 C LIG 1 -5.087 1.622 0.919 0.00 0.00 +0.141 A ATOM 19 C LIG 1 -5.150 2.877 1.543 0.00 0.00 +0.050 A ATOM 20 C LIG 1 -6.009 3.864 1.050 0.00 0.00 +0.042 A ATOM 21 C LIG 1 -6.788 3.608 -0.073 0.00 0.00 +0.124 A ATOM 22 F LIG 1 -7.601 4.564 -0.541 0.00 0.00 -0.205 F ATOM 23 C LIG 1 -6.728 2.385 -0.722 0.00 0.00 +0.055 A BRANCH 17 25 ATOM 24 N LIG 1 -6.625 -0.936 -0.639 0.00 0.00 -0.295 N ATOM 25 C LIG 1 -5.782 0.133 -0.966 0.00 0.00 +0.250 C ATOM 26 O LIG 1 -4.959 0.116 -1.879 0.00 0.00 -0.270 OA BRANCH 24 27 ATOM 27 C LIG 1 -6.454 -2.184 -1.415 0.00 0.00 +0.070 C ATOM 28 C LIG 1 -7.771 -2.874 -1.769 0.00 0.00 +0.028 C ATOM 29 C LIG 1 -5.503 -3.148 -0.698 0.00 0.00 +0.028 C ENDBRANCH 24 27 BRANCH 24 31 ATOM 30 C LIG 1 -8.882 -0.399 0.284 0.00 0.00 +0.024 C ATOM 31 C LIG 1 -7.489 -0.950 0.550 0.00 0.00 +0.105 C ENDBRANCH 24 31 ENDBRANCH 17 25 ENDBRANCH 16 18 ENDBRANCH 10 16 ENDBRANCH 1 11 BRANCH 6 32 ATOM 32 C LIG 1 3.413 0.899 -1.677 0.00 0.00 +0.116 C BRANCH 32 33 ATOM 33 C LIG 1 4.214 -0.298 -2.267 0.00 0.00 +0.132 C ATOM 34 O LIG 1 5.613 0.021 -2.395 0.00 0.00 -0.374 OA ATOM 35 C LIG 1 6.294 0.189 -1.148 0.00 0.00 +0.180 C ATOM 36 C LIG 1 6.259 -1.088 -0.299 0.00 0.00 +0.102 C ATOM 37 C LIG 1 4.829 -1.611 -0.165 0.00 0.00 +0.025 C ATOM 38 C LIG 1 4.078 -1.619 -1.497 0.00 0.00 +0.034 C BRANCH 36 39 ATOM 39 N LIG 1 7.110 -2.105 -0.939 0.00 0.00 -0.182 NA ATOM 40 H LIG 1 6.793 -2.530 -1.815 0.00 0.00 +0.149 HD BRANCH 39 41 ATOM 41 S LIG 1 8.082 -3.086 0.001 0.00 0.00 +0.093 S ATOM 42 O LIG 1 8.690 -4.052 -0.886 0.00 0.00 -0.150 OA ATOM 43 O LIG 1 7.340 -3.482 1.177 0.00 0.00 -0.150 OA BRANCH 41 44 ATOM 44 C LIG 1 9.424 -2.102 0.606 0.00 0.00 +0.278 A ATOM 45 O LIG 1 9.625 -0.787 0.222 0.00 0.00 -0.422 OA ATOM 46 C LIG 1 10.754 -0.396 0.880 0.00 0.00 +0.195 A ATOM 47 C LIG 1 11.223 0.981 0.620 0.00 0.00 +0.109 C ATOM 48 N LIG 1 11.269 -1.310 1.674 0.00 0.00 -0.220 NA ATOM 49 C LIG 1 10.444 -2.392 1.492 0.00 0.00 +0.182 A ENDBRANCH 41 44 ENDBRANCH 39 41 ENDBRANCH 36 39 ENDBRANCH 32 33 ENDBRANCH 6 32 TORSDOF 11