REMARK Name = BDB026548 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.305 0.081 2.013 0.00 0.00 +0.076 C ATOM 2 C LIG 1 -0.064 -0.836 1.879 0.00 0.00 +0.037 C ATOM 3 C LIG 1 0.115 -1.414 0.458 0.00 0.00 +0.055 C ATOM 4 C LIG 1 1.025 -2.650 0.543 0.00 0.00 +0.024 C ATOM 5 N LIG 1 -1.191 -1.621 -0.206 0.00 0.00 -0.295 NA ATOM 6 C LIG 1 -2.236 -1.986 0.744 0.00 0.00 +0.086 C ATOM 7 C LIG 1 -2.552 -0.776 1.637 0.00 0.00 +0.034 C ENDROOT BRANCH 1 8 ATOM 8 C LIG 1 -1.427 0.527 3.472 0.00 0.00 +0.311 C ATOM 9 O LIG 1 -0.563 0.367 4.322 0.00 0.00 -0.250 OA BRANCH 8 10 ATOM 10 O LIG 1 -2.592 1.145 3.775 0.00 0.00 -0.480 OA ATOM 11 H LIG 1 -3.215 1.260 3.035 0.00 0.00 +0.295 HD ENDBRANCH 8 10 ENDBRANCH 1 8 BRANCH 1 12 ATOM 12 C LIG 1 -1.224 1.342 1.105 0.00 0.00 +0.076 C BRANCH 12 19 ATOM 13 C LIG 1 2.238 2.634 0.995 0.00 0.00 +0.127 A ATOM 14 C LIG 1 2.187 3.800 1.780 0.00 0.00 -0.008 A ATOM 15 C LIG 1 3.396 4.658 2.015 0.00 0.00 +0.047 C ATOM 16 C LIG 1 0.965 4.159 2.365 0.00 0.00 +0.047 A ATOM 17 C LIG 1 -0.154 3.372 2.150 0.00 0.00 +0.145 A ATOM 18 F LIG 1 -1.327 3.717 2.696 0.00 0.00 -0.204 F ATOM 19 C LIG 1 -0.041 2.243 1.356 0.00 0.00 +0.080 A ATOM 20 N LIG 1 1.129 1.889 0.772 0.00 0.00 -0.234 NA BRANCH 13 21 ATOM 21 N LIG 1 3.471 2.246 0.411 0.00 0.00 -0.285 N ATOM 22 H LIG 1 4.213 2.328 1.098 0.00 0.00 +0.155 HD BRANCH 21 28 ATOM 23 C LIG 1 3.023 -0.945 -3.409 0.00 0.00 +0.067 C ATOM 24 C LIG 1 3.476 -0.116 -2.268 0.00 0.00 +0.062 A ATOM 25 N LIG 1 4.717 -0.250 -1.784 0.00 0.00 -0.178 NA ATOM 26 N LIG 1 4.762 0.638 -0.775 0.00 0.00 -0.264 N ATOM 27 H LIG 1 5.624 0.718 -0.252 0.00 0.00 +0.190 HD ATOM 28 C LIG 1 3.592 1.323 -0.578 0.00 0.00 +0.120 A ATOM 29 C LIG 1 2.745 0.864 -1.561 0.00 0.00 +0.068 A ENDBRANCH 21 28 ENDBRANCH 13 21 ENDBRANCH 12 19 ENDBRANCH 1 12 BRANCH 5 30 ATOM 30 C LIG 1 -1.135 -2.495 -1.383 0.00 0.00 +0.122 C BRANCH 30 31 ATOM 31 C LIG 1 -2.289 -2.261 -2.331 0.00 0.00 +0.003 A ATOM 32 C LIG 1 -3.132 -3.313 -2.704 0.00 0.00 +0.146 A ATOM 33 F LIG 1 -2.918 -4.538 -2.197 0.00 0.00 -0.204 F ATOM 34 C LIG 1 -4.189 -3.102 -3.590 0.00 0.00 +0.076 A ATOM 35 CL LIG 1 -5.229 -4.400 -4.039 0.00 0.00 -0.081 Cl ATOM 36 C LIG 1 -4.414 -1.832 -4.120 0.00 0.00 +0.023 A ATOM 37 C LIG 1 -3.578 -0.774 -3.763 0.00 0.00 +0.002 A ATOM 38 C LIG 1 -2.521 -0.987 -2.876 0.00 0.00 +0.008 A ENDBRANCH 30 31 ENDBRANCH 5 30 TORSDOF 8