REMARK Name = BDB008822 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.566 -1.579 0.249 0.00 0.00 +0.149 A ATOM 2 C LIG 1 0.216 -1.618 -0.096 0.00 0.00 +0.129 A ATOM 3 C LIG 1 -0.248 -2.589 -0.967 0.00 0.00 +0.184 A ATOM 4 N LIG 1 -1.585 -2.474 -1.188 0.00 0.00 -0.208 NA ATOM 5 C LIG 1 -1.986 -1.438 -0.474 0.00 0.00 +0.144 A ATOM 6 N LIG 1 0.516 -3.539 -1.526 0.00 0.00 -0.200 NA ATOM 7 C LIG 1 1.798 -3.444 -1.128 0.00 0.00 +0.242 A ATOM 8 N LIG 1 -0.918 -0.900 0.230 0.00 0.00 -0.315 N ATOM 9 N LIG 1 2.342 -2.540 -0.290 0.00 0.00 -0.205 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.379 -0.990 -0.403 0.00 0.00 +0.018 A ATOM 11 C LIG 1 -4.375 -1.923 -0.069 0.00 0.00 +0.018 A ATOM 12 C LIG 1 -5.691 -1.499 -0.005 0.00 0.00 -0.002 A ATOM 13 C LIG 1 -6.909 -2.245 0.377 0.00 0.00 +0.080 C ATOM 14 C LIG 1 -7.963 -1.236 -0.082 0.00 0.00 +0.234 C ATOM 15 O LIG 1 -7.364 0.081 -0.145 0.00 0.00 -0.491 OA ATOM 16 C LIG 1 -6.025 -0.181 -0.266 0.00 0.00 +0.124 A ATOM 17 C LIG 1 -5.076 0.759 -0.604 0.00 0.00 +0.046 A ATOM 18 C LIG 1 -3.743 0.344 -0.685 0.00 0.00 +0.015 A ENDBRANCH 5 10 BRANCH 1 19 ATOM 19 N LIG 1 2.117 -0.633 1.099 0.00 0.00 -0.324 N ATOM 20 H LIG 1 1.625 0.249 1.121 0.00 0.00 +0.148 HD BRANCH 19 22 ATOM 21 C LIG 1 3.964 -0.152 2.571 0.00 0.00 +0.028 C ATOM 22 C LIG 1 3.574 -0.466 1.122 0.00 0.00 +0.072 C BRANCH 22 23 ATOM 23 C LIG 1 3.998 0.709 0.221 0.00 0.00 +0.009 C ATOM 24 C LIG 1 3.818 0.564 -1.319 0.00 0.00 +0.005 C ATOM 25 C LIG 1 5.274 0.073 -1.389 0.00 0.00 +0.001 C ATOM 26 C LIG 1 5.523 0.831 -0.071 0.00 0.00 +0.005 C ENDBRANCH 22 23 ENDBRANCH 19 22 ENDBRANCH 1 19 BRANCH 7 27 ATOM 27 C LIG 1 2.712 -4.482 -1.723 0.00 0.00 +0.375 C ATOM 28 O LIG 1 3.911 -4.582 -1.522 0.00 0.00 -0.242 OA BRANCH 27 29 ATOM 29 O LIG 1 2.023 -5.324 -2.545 0.00 0.00 -0.475 OA ATOM 30 H LIG 1 1.071 -5.067 -2.571 0.00 0.00 +0.296 HD ENDBRANCH 27 29 ENDBRANCH 7 27 BRANCH 8 31 ATOM 31 C LIG 1 -1.010 0.138 1.250 0.00 0.00 +0.159 C BRANCH 31 32 ATOM 32 C LIG 1 -0.451 1.484 0.835 0.00 0.00 -0.028 A ATOM 33 C LIG 1 -0.180 1.843 -0.494 0.00 0.00 +0.006 A ATOM 34 C LIG 1 0.359 3.095 -0.802 0.00 0.00 +0.013 A ATOM 35 C LIG 1 0.626 4.028 0.208 0.00 0.00 +0.055 A ATOM 36 C LIG 1 0.350 3.678 1.536 0.00 0.00 +0.013 A ATOM 37 C LIG 1 -0.188 2.425 1.843 0.00 0.00 +0.006 A BRANCH 35 38 ATOM 38 C LIG 1 1.235 5.369 -0.124 0.00 0.00 +0.417 C ATOM 39 F LIG 1 2.595 5.331 -0.115 0.00 0.00 -0.166 F ATOM 40 F LIG 1 0.881 6.348 0.755 0.00 0.00 -0.166 F ATOM 41 F LIG 1 0.879 5.827 -1.355 0.00 0.00 -0.166 F ENDBRANCH 35 38 ENDBRANCH 31 32 ENDBRANCH 8 31 TORSDOF 9