REMARK Name = BDB037526 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.791 -1.180 -0.426 0.00 0.00 -0.249 N ATOM 2 C LIG 1 -1.472 -1.162 -0.806 0.00 0.00 +0.130 A ATOM 3 N LIG 1 -0.742 -2.044 -1.609 0.00 0.00 -0.255 N ATOM 4 C LIG 1 0.662 -1.906 -1.591 0.00 0.00 +0.242 C ATOM 5 C LIG 1 1.276 -1.018 -0.476 0.00 0.00 +0.167 C ATOM 6 C LIG 1 0.507 0.324 -0.348 0.00 0.00 +0.057 C ATOM 7 O LIG 1 1.402 -2.512 -2.376 0.00 0.00 -0.273 OA ATOM 8 C LIG 1 -0.941 -0.034 -0.209 0.00 0.00 +0.030 A ATOM 9 C LIG 1 -2.017 0.624 0.448 0.00 0.00 +0.153 A ATOM 10 N LIG 1 -3.152 -0.072 0.255 0.00 0.00 -0.165 NA ENDROOT BRANCH 9 11 ATOM 11 C LIG 1 -1.947 1.864 1.255 0.00 0.00 +0.268 C ATOM 12 N LIG 1 -3.113 2.572 1.524 0.00 0.00 -0.277 N ATOM 13 C LIG 1 -4.439 2.334 1.032 0.00 0.00 +0.081 C ATOM 14 C LIG 1 -5.246 3.590 1.240 0.00 0.00 +0.014 C ATOM 15 C LIG 1 -4.328 4.611 1.864 0.00 0.00 +0.043 C ATOM 16 C LIG 1 -5.007 3.061 -0.148 0.00 0.00 +0.028 C ATOM 17 C LIG 1 -3.070 3.821 2.301 0.00 0.00 +0.180 C ATOM 18 O LIG 1 -0.868 2.287 1.675 0.00 0.00 -0.268 OA BRANCH 17 19 ATOM 19 C LIG 1 -3.102 3.549 3.753 0.00 0.00 +0.085 C ATOM 20 N LIG 1 -3.156 3.359 4.899 0.00 0.00 -0.195 NA ENDBRANCH 17 19 ENDBRANCH 9 11 BRANCH 5 21 ATOM 21 N LIG 1 2.709 -0.874 -0.741 0.00 0.00 -0.299 N ATOM 22 H LIG 1 3.054 -1.381 -1.549 0.00 0.00 +0.150 HD ATOM 23 C LIG 1 3.582 -0.472 0.240 0.00 0.00 +0.245 C ATOM 24 O LIG 1 3.220 -0.146 1.365 0.00 0.00 -0.270 OA BRANCH 23 25 ATOM 25 C LIG 1 5.029 -0.474 -0.112 0.00 0.00 +0.037 A ATOM 26 C LIG 1 5.966 -0.572 0.926 0.00 0.00 +0.025 A ATOM 27 C LIG 1 7.344 -0.576 0.653 0.00 0.00 +0.056 A ATOM 28 C LIG 1 7.769 -0.457 -0.679 0.00 0.00 +0.012 A ATOM 29 C LIG 1 6.840 -0.344 -1.715 0.00 0.00 +0.001 A ATOM 30 C LIG 1 5.473 -0.349 -1.434 0.00 0.00 +0.013 A BRANCH 27 31 ATOM 31 C LIG 1 8.345 -0.666 1.778 0.00 0.00 +0.417 C ATOM 32 F LIG 1 9.542 -1.187 1.386 0.00 0.00 -0.166 F ATOM 33 F LIG 1 8.627 0.550 2.319 0.00 0.00 -0.166 F ATOM 34 F LIG 1 7.922 -1.450 2.808 0.00 0.00 -0.166 F ENDBRANCH 27 31 ENDBRANCH 23 25 ENDBRANCH 5 21 BRANCH 6 35 ATOM 35 C LIG 1 0.760 1.234 -1.544 0.00 0.00 -0.001 C ATOM 36 C LIG 1 1.927 2.192 -1.550 0.00 0.00 +0.004 C ATOM 37 C LIG 1 0.527 2.724 -1.446 0.00 0.00 +0.004 C ENDBRANCH 6 35 BRANCH 3 38 ATOM 38 C LIG 1 -1.298 -2.939 -2.618 0.00 0.00 +0.112 C ATOM 39 C LIG 1 -1.301 -4.393 -2.176 0.00 0.00 +0.025 C ENDBRANCH 3 38 BRANCH 1 40 ATOM 40 C LIG 1 -3.776 -2.244 -0.493 0.00 0.00 +0.145 C BRANCH 40 42 ATOM 41 C LIG 1 -4.108 -2.693 1.997 0.00 0.00 +0.005 C ATOM 42 C LIG 1 -3.662 -3.252 0.653 0.00 0.00 +0.020 C ENDBRANCH 40 42 ENDBRANCH 1 40 TORSDOF 9