REMARK Name = BDB020039 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.781 1.017 0.970 0.00 0.00 +0.038 A ATOM 2 C LIG 1 -1.626 2.091 0.675 0.00 0.00 +0.021 A ATOM 3 C LIG 1 -2.898 1.868 0.127 0.00 0.00 -0.015 A ATOM 4 C LIG 1 -3.314 0.543 -0.096 0.00 0.00 +0.013 A ATOM 5 C LIG 1 -2.480 -0.545 0.201 0.00 0.00 -0.029 A ATOM 6 C LIG 1 -1.216 -0.294 0.753 0.00 0.00 +0.018 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -3.772 2.997 -0.214 0.00 0.00 +0.012 A ATOM 8 C LIG 1 -4.023 3.413 -1.536 0.00 0.00 +0.151 A ATOM 9 N LIG 1 -4.864 4.457 -1.822 0.00 0.00 -0.250 NA ATOM 10 C LIG 1 -5.444 5.112 -0.795 0.00 0.00 +0.111 A ATOM 11 C LIG 1 -5.243 4.781 0.529 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -4.400 3.713 0.818 0.00 0.00 +0.012 A BRANCH 8 13 ATOM 13 C LIG 1 -3.361 2.700 -2.711 0.00 0.00 +0.435 C ATOM 14 F LIG 1 -2.006 2.590 -2.589 0.00 0.00 -0.164 F ATOM 15 F LIG 1 -3.564 3.308 -3.917 0.00 0.00 -0.164 F ATOM 16 F LIG 1 -3.816 1.419 -2.880 0.00 0.00 -0.164 F ENDBRANCH 8 13 ENDBRANCH 3 7 BRANCH 1 19 ATOM 17 N LIG 1 1.558 0.410 1.155 0.00 0.00 -0.304 N ATOM 18 H LIG 1 1.371 -0.269 0.431 0.00 0.00 +0.150 HD ATOM 19 C LIG 1 0.569 1.293 1.526 0.00 0.00 +0.245 C ATOM 20 O LIG 1 0.743 2.264 2.252 0.00 0.00 -0.270 OA BRANCH 17 21 ATOM 21 C LIG 1 2.911 0.513 1.666 0.00 0.00 +0.107 C BRANCH 21 27 ATOM 22 C LIG 1 4.690 -1.948 -0.717 0.00 0.00 +0.155 A ATOM 23 C LIG 1 5.894 -1.266 -0.910 0.00 0.00 +0.165 A ATOM 24 F LIG 1 6.851 -1.791 -1.690 0.00 0.00 -0.202 F ATOM 25 C LIG 1 6.130 -0.036 -0.307 0.00 0.00 +0.042 A ATOM 26 C LIG 1 5.155 0.531 0.512 0.00 0.00 +0.008 A ATOM 27 C LIG 1 3.932 -0.129 0.735 0.00 0.00 -0.023 A ATOM 28 C LIG 1 3.718 -1.378 0.113 0.00 0.00 +0.054 A BRANCH 22 30 ATOM 29 C LIG 1 3.274 -3.723 -1.424 0.00 0.00 +0.277 C ATOM 30 O LIG 1 4.578 -3.155 -1.353 0.00 0.00 -0.492 OA ENDBRANCH 22 30 ENDBRANCH 21 27 BRANCH 21 31 ATOM 31 C LIG 1 2.947 -0.013 3.085 0.00 0.00 +0.014 C ATOM 32 C LIG 1 3.998 -0.951 3.643 0.00 0.00 +0.006 C ATOM 33 C LIG 1 2.592 -1.441 3.439 0.00 0.00 +0.006 C ENDBRANCH 21 31 ENDBRANCH 17 21 ENDBRANCH 1 19 BRANCH 5 34 ATOM 34 C LIG 1 -2.899 -1.962 -0.130 0.00 0.00 +0.142 C BRANCH 34 35 ATOM 35 N LIG 1 -2.281 -2.403 -1.371 0.00 0.00 -0.305 N ATOM 36 C LIG 1 -0.961 -2.749 -1.476 0.00 0.00 +0.149 C ATOM 37 N LIG 1 -0.181 -3.267 -0.600 0.00 0.00 -0.280 NA ATOM 38 H LIG 1 -0.722 -3.479 0.238 0.00 0.00 +0.189 HD ATOM 39 S LIG 1 -0.314 -2.373 -3.061 0.00 0.00 -0.089 S ATOM 40 C LIG 1 -1.758 -1.354 -3.474 0.00 0.00 +0.096 C ATOM 41 C LIG 1 -2.879 -1.953 -2.632 0.00 0.00 +0.118 C ENDBRANCH 34 35 ENDBRANCH 5 34 TORSDOF 9