REMARK Name = BDB062760 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.265 -0.282 -0.617 0.00 0.00 +0.145 A ATOM 2 C LIG 1 0.941 -0.313 0.109 0.00 0.00 +0.094 A ATOM 3 C LIG 1 1.124 0.551 1.194 0.00 0.00 +0.030 A ATOM 4 C LIG 1 0.112 1.440 1.557 0.00 0.00 +0.027 A ATOM 5 C LIG 1 -1.082 1.477 0.836 0.00 0.00 +0.055 A ATOM 6 C LIG 1 -1.277 0.607 -0.241 0.00 0.00 +0.072 A ENDROOT BRANCH 5 7 ATOM 7 N LIG 1 -2.119 2.370 1.257 0.00 0.00 -0.192 N BRANCH 7 8 ATOM 8 S LIG 1 -3.032 1.958 2.626 0.00 0.00 +0.075 S ATOM 9 O LIG 1 -2.131 1.703 3.731 0.00 0.00 -0.150 OA ATOM 10 O LIG 1 -4.071 2.968 2.742 0.00 0.00 -0.150 OA BRANCH 8 11 ATOM 11 C LIG 1 -3.803 0.407 2.209 0.00 0.00 +0.109 A ATOM 12 C LIG 1 -3.087 -0.779 2.399 0.00 0.00 +0.032 A ATOM 13 C LIG 1 -3.683 -2.003 2.092 0.00 0.00 +0.047 A ATOM 14 C LIG 1 -4.998 -2.057 1.620 0.00 0.00 +0.120 A ATOM 15 C LIG 1 -5.720 -0.872 1.470 0.00 0.00 +0.047 A ATOM 16 C LIG 1 -5.129 0.360 1.776 0.00 0.00 +0.032 A BRANCH 14 17 ATOM 17 O LIG 1 -5.457 -3.318 1.357 0.00 0.00 -0.495 OA ATOM 18 C LIG 1 -6.773 -3.426 0.829 0.00 0.00 +0.277 C ENDBRANCH 14 17 ENDBRANCH 8 11 ENDBRANCH 7 8 BRANCH 7 19 ATOM 19 C LIG 1 -2.695 3.299 0.266 0.00 0.00 +0.251 C BRANCH 19 20 ATOM 20 C LIG 1 -4.041 2.938 -0.310 0.00 0.00 +0.324 C ATOM 21 O LIG 1 -4.187 2.293 -1.339 0.00 0.00 -0.249 OA BRANCH 20 22 ATOM 22 O LIG 1 -5.097 3.364 0.421 0.00 0.00 -0.479 OA ATOM 23 H LIG 1 -4.854 3.688 1.325 0.00 0.00 +0.295 HD ENDBRANCH 20 22 ENDBRANCH 19 20 ENDBRANCH 7 19 ENDBRANCH 5 7 BRANCH 2 24 ATOM 24 N LIG 1 2.004 -1.178 -0.331 0.00 0.00 -0.189 N BRANCH 24 25 ATOM 25 S LIG 1 3.040 -0.542 -1.529 0.00 0.00 +0.075 S ATOM 26 O LIG 1 2.289 0.309 -2.431 0.00 0.00 -0.150 OA ATOM 27 O LIG 1 3.874 -1.605 -2.051 0.00 0.00 -0.150 OA BRANCH 25 28 ATOM 28 C LIG 1 4.119 0.536 -0.597 0.00 0.00 +0.109 A ATOM 29 C LIG 1 5.300 0.029 -0.048 0.00 0.00 +0.032 A ATOM 30 C LIG 1 6.153 0.876 0.668 0.00 0.00 +0.047 A ATOM 31 C LIG 1 5.836 2.228 0.818 0.00 0.00 +0.120 A ATOM 32 C LIG 1 4.666 2.729 0.238 0.00 0.00 +0.047 A ATOM 33 C LIG 1 3.809 1.892 -0.479 0.00 0.00 +0.032 A BRANCH 31 34 ATOM 34 O LIG 1 6.579 3.157 1.493 0.00 0.00 -0.495 OA ATOM 35 C LIG 1 7.806 2.713 2.058 0.00 0.00 +0.277 C ENDBRANCH 31 34 ENDBRANCH 25 28 ENDBRANCH 24 25 BRANCH 24 36 ATOM 36 C LIG 1 2.563 -2.113 0.667 0.00 0.00 +0.251 C BRANCH 36 37 ATOM 37 C LIG 1 3.310 -3.289 0.096 0.00 0.00 +0.324 C ATOM 38 O LIG 1 4.456 -3.603 0.383 0.00 0.00 -0.249 OA BRANCH 37 39 ATOM 39 O LIG 1 2.585 -4.022 -0.771 0.00 0.00 -0.479 OA ATOM 40 H LIG 1 3.226 -4.651 -1.164 0.00 0.00 +0.295 HD ENDBRANCH 37 39 ENDBRANCH 36 37 ENDBRANCH 24 36 ENDBRANCH 2 24 BRANCH 1 41 ATOM 41 O LIG 1 -0.407 -1.207 -1.620 0.00 0.00 -0.490 OA BRANCH 41 42 ATOM 42 C LIG 1 -1.194 -0.798 -2.740 0.00 0.00 +0.229 C BRANCH 42 44 ATOM 43 C LIG 1 0.422 -1.886 -4.368 0.00 0.00 +0.007 C ATOM 44 C LIG 1 -1.013 -1.811 -3.869 0.00 0.00 +0.038 C ENDBRANCH 42 44 ENDBRANCH 41 42 ENDBRANCH 1 41 TORSDOF 17