REMARK Name = BDB064107 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.883 0.204 0.492 0.00 0.00 +0.200 A ATOM 2 N LIG 1 2.564 -0.117 0.635 0.00 0.00 -0.306 N ATOM 3 C LIG 1 1.690 -0.857 -0.241 0.00 0.00 +0.144 C ATOM 4 C LIG 1 0.542 -1.486 0.545 0.00 0.00 +0.130 C ATOM 5 N LIG 1 -0.087 -0.513 1.447 0.00 0.00 -0.288 N ATOM 6 C LIG 1 0.789 0.199 2.388 0.00 0.00 +0.184 C ATOM 7 C LIG 1 -1.450 -0.468 1.739 0.00 0.00 +0.250 C ATOM 8 O LIG 1 -1.941 0.303 2.560 0.00 0.00 -0.270 OA ATOM 9 C LIG 1 2.170 0.356 1.858 0.00 0.00 +0.151 A ATOM 10 N LIG 1 3.208 0.905 2.451 0.00 0.00 -0.132 NA ATOM 11 N LIG 1 4.286 0.796 1.600 0.00 0.00 -0.126 NA ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 -2.379 -1.349 1.018 0.00 0.00 +0.072 A ATOM 13 C LIG 1 -2.392 -2.716 1.270 0.00 0.00 +0.135 A ATOM 14 F LIG 1 -1.520 -3.266 2.127 0.00 0.00 -0.205 F ATOM 15 C LIG 1 -3.298 -3.540 0.612 0.00 0.00 +0.039 A ATOM 16 C LIG 1 -4.210 -2.987 -0.290 0.00 0.00 +0.007 A ATOM 17 C LIG 1 -4.235 -1.602 -0.529 0.00 0.00 -0.041 A ATOM 18 C LIG 1 -3.299 -0.785 0.127 0.00 0.00 +0.020 A BRANCH 17 19 ATOM 19 C LIG 1 -5.223 -1.032 -1.524 0.00 0.00 +0.093 C BRANCH 19 20 ATOM 20 C LIG 1 -5.798 0.323 -1.134 0.00 0.00 +0.074 A ATOM 21 C LIG 1 -6.841 0.415 -0.080 0.00 0.00 +0.011 A ATOM 22 C LIG 1 -7.324 1.685 0.226 0.00 0.00 +0.050 A ATOM 23 C LIG 1 -8.307 1.858 1.208 0.00 0.00 +0.014 A ATOM 24 C LIG 1 -8.808 0.750 1.888 0.00 0.00 +0.001 A ATOM 25 C LIG 1 -8.328 -0.524 1.588 0.00 0.00 +0.001 A ATOM 26 C LIG 1 -6.789 2.851 -0.496 0.00 0.00 +0.272 A ATOM 27 O LIG 1 -7.193 3.986 -0.270 0.00 0.00 -0.266 OA ATOM 28 N LIG 1 -5.820 2.589 -1.433 0.00 0.00 -0.242 N ATOM 29 H LIG 1 -5.439 3.383 -1.938 0.00 0.00 +0.192 HD ATOM 30 C LIG 1 -7.347 -0.696 0.606 0.00 0.00 +0.010 A ATOM 31 N LIG 1 -5.328 1.364 -1.758 0.00 0.00 -0.175 NA ENDBRANCH 19 20 ENDBRANCH 17 19 ENDBRANCH 7 12 BRANCH 1 34 ATOM 32 C LIG 1 6.614 -0.456 -1.730 0.00 0.00 +0.175 A ATOM 33 O LIG 1 6.073 -0.277 -0.491 0.00 0.00 -0.451 OA ATOM 34 C LIG 1 4.727 -0.047 -0.634 0.00 0.00 +0.172 A ATOM 35 C LIG 1 4.424 -0.082 -1.986 0.00 0.00 +0.053 A ATOM 36 C LIG 1 5.627 -0.347 -2.685 0.00 0.00 +0.051 A BRANCH 32 37 ATOM 37 C LIG 1 8.082 -0.713 -1.806 0.00 0.00 +0.317 C ATOM 38 F LIG 1 8.516 -0.615 -3.098 0.00 0.00 -0.196 F ATOM 39 F LIG 1 8.349 -2.002 -1.437 0.00 0.00 -0.196 F BRANCH 37 40 ATOM 40 C LIG 1 8.926 0.234 -0.912 0.00 0.00 +0.165 C BRANCH 40 42 ATOM 41 C LIG 1 9.621 2.455 -0.250 0.00 0.00 +0.101 C ATOM 42 N LIG 1 8.760 1.690 -1.144 0.00 0.00 -0.313 NA ATOM 43 H LIG 1 7.787 1.941 -0.951 0.00 0.00 +0.122 HD ENDBRANCH 40 42 ENDBRANCH 37 40 ENDBRANCH 32 37 ENDBRANCH 1 34 TORSDOF 7