REMARK Name = BDB008686 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.753 -1.358 0.644 0.00 0.00 +0.162 A ATOM 2 N LIG 1 0.571 -0.668 0.893 0.00 0.00 -0.314 N ATOM 3 C LIG 1 -0.481 -1.443 0.439 0.00 0.00 +0.129 A ATOM 4 C LIG 1 0.126 -2.607 0.009 0.00 0.00 +0.184 A ATOM 5 N LIG 1 -0.525 -3.675 -0.478 0.00 0.00 -0.200 NA ATOM 6 C LIG 1 -1.857 -3.480 -0.487 0.00 0.00 +0.242 A ATOM 7 N LIG 1 -2.537 -2.386 -0.095 0.00 0.00 -0.205 NA ATOM 8 C LIG 1 -1.869 -1.314 0.368 0.00 0.00 +0.149 A ATOM 9 N LIG 1 1.478 -2.552 0.139 0.00 0.00 -0.206 NA ENDROOT BRANCH 1 12 ATOM 10 C LIG 1 5.481 -1.294 1.167 0.00 0.00 -0.016 A ATOM 11 C LIG 1 4.184 -1.779 0.964 0.00 0.00 +0.037 A ATOM 12 C LIG 1 3.122 -0.880 0.894 0.00 0.00 +0.107 A ATOM 13 N LIG 1 3.290 0.458 0.996 0.00 0.00 -0.252 NA ATOM 14 C LIG 1 4.549 0.910 1.186 0.00 0.00 +0.112 A ATOM 15 C LIG 1 5.658 0.088 1.280 0.00 0.00 +0.026 A BRANCH 10 17 ATOM 16 C LIG 1 7.565 -2.136 0.025 0.00 0.00 +0.043 C ATOM 17 C LIG 1 6.654 -2.244 1.240 0.00 0.00 +0.142 C BRANCH 17 18 ATOM 18 O LIG 1 7.417 -1.966 2.412 0.00 0.00 -0.387 OA ATOM 19 H LIG 1 6.787 -1.862 3.145 0.00 0.00 +0.210 HD ENDBRANCH 17 18 ENDBRANCH 10 17 ENDBRANCH 1 12 BRANCH 6 20 ATOM 20 C LIG 1 -2.653 -4.641 -1.021 0.00 0.00 +0.375 C ATOM 21 O LIG 1 -3.866 -4.693 -1.127 0.00 0.00 -0.242 OA BRANCH 20 22 ATOM 22 O LIG 1 -1.830 -5.666 -1.388 0.00 0.00 -0.475 OA ATOM 23 H LIG 1 -0.890 -5.419 -1.223 0.00 0.00 +0.296 HD ENDBRANCH 20 22 ENDBRANCH 6 20 BRANCH 8 24 ATOM 24 N LIG 1 -2.541 -0.163 0.750 0.00 0.00 -0.324 N ATOM 25 H LIG 1 -2.004 0.662 0.504 0.00 0.00 +0.148 HD BRANCH 24 26 ATOM 26 C LIG 1 -3.964 0.039 0.439 0.00 0.00 +0.072 C ATOM 27 C LIG 1 -4.874 -0.935 1.183 0.00 0.00 +0.028 C BRANCH 26 28 ATOM 28 C LIG 1 -4.258 0.051 -1.062 0.00 0.00 +0.009 C ATOM 29 C LIG 1 -3.532 1.145 -1.898 0.00 0.00 +0.005 C ATOM 30 C LIG 1 -4.816 1.247 -2.744 0.00 0.00 +0.001 C ATOM 31 C LIG 1 -5.583 0.731 -1.509 0.00 0.00 +0.005 C ENDBRANCH 26 28 ENDBRANCH 24 26 ENDBRANCH 8 24 BRANCH 2 32 ATOM 32 C LIG 1 0.434 0.572 1.654 0.00 0.00 +0.159 C BRANCH 32 33 ATOM 33 C LIG 1 0.148 1.792 0.804 0.00 0.00 -0.028 A ATOM 34 C LIG 1 -0.652 2.815 1.340 0.00 0.00 +0.006 A ATOM 35 C LIG 1 -0.957 3.954 0.591 0.00 0.00 +0.013 A ATOM 36 C LIG 1 -0.451 4.111 -0.706 0.00 0.00 +0.055 A ATOM 37 C LIG 1 0.367 3.104 -1.235 0.00 0.00 +0.013 A ATOM 38 C LIG 1 0.671 1.964 -0.485 0.00 0.00 +0.006 A BRANCH 36 39 ATOM 39 C LIG 1 -0.803 5.336 -1.515 0.00 0.00 +0.417 C ATOM 40 F LIG 1 -0.688 6.489 -0.799 0.00 0.00 -0.166 F ATOM 41 F LIG 1 -0.022 5.503 -2.619 0.00 0.00 -0.166 F ATOM 42 F LIG 1 -2.087 5.302 -1.965 0.00 0.00 -0.166 F ENDBRANCH 36 39 ENDBRANCH 32 33 ENDBRANCH 2 32 TORSDOF 11