REMARK Name = BDB020847 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.462 -0.872 0.838 0.00 0.00 +0.019 A ATOM 2 C LIG 1 -0.599 -1.971 1.113 0.00 0.00 +0.168 A ATOM 3 N LIG 1 0.702 -1.883 0.684 0.00 0.00 -0.253 N ATOM 4 C LIG 1 1.301 -3.036 1.106 0.00 0.00 +0.232 A ATOM 5 N LIG 1 0.422 -3.796 1.721 0.00 0.00 -0.137 NA ATOM 6 C LIG 1 1.207 -0.784 -0.021 0.00 0.00 +0.203 A ATOM 7 N LIG 1 0.412 0.222 -0.274 0.00 0.00 -0.224 NA ATOM 8 N LIG 1 -0.780 -3.123 1.725 0.00 0.00 -0.129 NA ATOM 9 C LIG 1 -0.894 0.152 0.163 0.00 0.00 +0.122 A ENDROOT BRANCH 1 13 ATOM 10 N LIG 1 -5.543 0.454 0.944 0.00 0.00 -0.181 NA ATOM 11 C LIG 1 -5.313 -0.924 0.455 0.00 0.00 +0.109 C ATOM 12 C LIG 1 -3.851 -1.160 0.096 0.00 0.00 +0.025 C ATOM 13 C LIG 1 -2.925 -0.841 1.280 0.00 0.00 +0.027 C ATOM 14 C LIG 1 -3.338 0.453 2.015 0.00 0.00 +0.025 C ATOM 15 C LIG 1 -4.351 1.276 1.226 0.00 0.00 +0.109 C BRANCH 10 17 ATOM 16 C LIG 1 -6.577 1.753 -1.188 0.00 0.00 +0.215 C ATOM 17 S LIG 1 -6.965 1.240 0.476 0.00 0.00 +0.029 S ATOM 18 O LIG 1 -8.019 0.252 0.402 0.00 0.00 -0.158 OA ATOM 19 O LIG 1 -7.108 2.433 1.282 0.00 0.00 -0.158 OA ENDBRANCH 10 17 ENDBRANCH 1 13 BRANCH 6 20 ATOM 20 N LIG 1 2.527 -0.791 -0.423 0.00 0.00 -0.310 N ATOM 21 H LIG 1 2.990 -1.688 -0.516 0.00 0.00 +0.149 HD BRANCH 20 22 ATOM 22 C LIG 1 3.027 0.197 -1.364 0.00 0.00 +0.143 C BRANCH 22 23 ATOM 23 C LIG 1 4.527 0.172 -1.363 0.00 0.00 +0.012 A ATOM 24 C LIG 1 5.278 0.747 -0.342 0.00 0.00 +0.005 A ATOM 25 C LIG 1 4.839 1.506 0.854 0.00 0.00 +0.080 C ATOM 26 C LIG 1 6.159 1.547 1.625 0.00 0.00 +0.234 C ATOM 27 O LIG 1 7.254 1.330 0.706 0.00 0.00 -0.491 OA ATOM 28 C LIG 1 6.665 0.714 -0.368 0.00 0.00 +0.124 A ATOM 29 C LIG 1 7.369 0.115 -1.393 0.00 0.00 +0.049 A ATOM 30 C LIG 1 6.638 -0.488 -2.417 0.00 0.00 +0.042 A ATOM 31 C LIG 1 5.237 -0.458 -2.393 0.00 0.00 +0.129 A ATOM 32 F LIG 1 4.569 -1.062 -3.384 0.00 0.00 -0.205 F ENDBRANCH 22 23 ENDBRANCH 20 22 ENDBRANCH 6 20 TORSDOF 5