REMARK Name = BDB040026 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.350 -0.952 -1.183 0.00 0.00 -0.263 N ATOM 2 C LIG 1 -0.104 -0.909 0.139 0.00 0.00 +0.251 C ATOM 3 O LIG 1 0.475 -1.098 1.193 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 -1.530 -0.560 0.092 0.00 0.00 +0.043 A ATOM 5 C LIG 1 -2.415 -0.398 1.143 0.00 0.00 +0.018 A ATOM 6 C LIG 1 -3.740 -0.057 0.842 0.00 0.00 -0.032 A ATOM 7 C LIG 1 -4.128 0.082 -0.515 0.00 0.00 +0.017 A ATOM 8 C LIG 1 -3.216 -0.086 -1.573 0.00 0.00 +0.061 A ATOM 9 C LIG 1 -1.904 -0.405 -1.237 0.00 0.00 -0.006 A ATOM 10 C LIG 1 -0.720 -0.635 -2.120 0.00 0.00 +0.150 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 3.980 -2.021 -1.128 0.00 0.00 -0.032 A ATOM 12 C LIG 1 2.667 -1.678 -0.725 0.00 0.00 +0.028 A ATOM 13 C LIG 1 1.663 -1.280 -1.622 0.00 0.00 +0.037 A ATOM 14 C LIG 1 1.996 -1.218 -2.980 0.00 0.00 +0.023 A ATOM 15 C LIG 1 3.281 -1.532 -3.418 0.00 0.00 +0.002 A ATOM 16 C LIG 1 4.255 -1.925 -2.504 0.00 0.00 +0.004 A BRANCH 11 17 ATOM 17 C LIG 1 5.099 -2.478 -0.068 0.00 0.00 +0.080 C ATOM 18 C LIG 1 4.674 -3.511 1.007 0.00 0.00 +0.177 C ATOM 19 O LIG 1 5.877 -4.287 0.785 0.00 0.00 -0.378 OA ATOM 20 C LIG 1 6.084 -3.604 -0.479 0.00 0.00 +0.177 C BRANCH 17 21 ATOM 21 C LIG 1 5.810 -1.284 0.581 0.00 0.00 +0.248 C ATOM 22 F LIG 1 4.892 -0.618 1.346 0.00 0.00 -0.236 F BRANCH 21 25 ATOM 23 C LIG 1 4.977 1.657 -0.101 0.00 0.00 +0.151 C ATOM 24 N LIG 1 6.048 0.908 -0.701 0.00 0.00 -0.318 N ATOM 25 C LIG 1 6.442 -0.376 -0.421 0.00 0.00 +0.168 A ATOM 26 N LIG 1 7.448 -0.683 -1.219 0.00 0.00 -0.132 NA ATOM 27 N LIG 1 7.709 0.398 -2.024 0.00 0.00 -0.138 NA ATOM 28 C LIG 1 6.862 1.345 -1.700 0.00 0.00 +0.224 A ENDBRANCH 21 25 ENDBRANCH 17 21 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 8 29 ATOM 29 C LIG 1 -3.631 0.091 -3.009 0.00 0.00 +0.418 C ATOM 30 F LIG 1 -4.971 0.245 -3.186 0.00 0.00 -0.166 F ATOM 31 F LIG 1 -3.044 1.179 -3.579 0.00 0.00 -0.166 F ATOM 32 F LIG 1 -3.268 -0.970 -3.784 0.00 0.00 -0.166 F ENDBRANCH 8 29 BRANCH 6 33 ATOM 33 C LIG 1 -4.758 0.111 1.954 0.00 0.00 +0.120 C BRANCH 33 34 ATOM 34 N LIG 1 -5.579 1.305 1.803 0.00 0.00 -0.293 NA ATOM 35 C LIG 1 -4.932 2.629 1.905 0.00 0.00 +0.082 C ATOM 36 C LIG 1 -6.104 3.582 2.198 0.00 0.00 +0.022 C ATOM 37 C LIG 1 -7.335 2.698 2.337 0.00 0.00 +0.017 C ATOM 38 C LIG 1 -6.773 1.324 2.638 0.00 0.00 +0.085 C BRANCH 35 39 ATOM 39 C LIG 1 -3.786 2.817 2.926 0.00 0.00 +0.174 C BRANCH 39 40 ATOM 40 O LIG 1 -4.205 2.628 4.274 0.00 0.00 -0.393 OA ATOM 41 H LIG 1 -4.530 1.717 4.348 0.00 0.00 +0.209 HD ENDBRANCH 39 40 ENDBRANCH 35 39 ENDBRANCH 33 34 ENDBRANCH 6 33 TORSDOF 9