REMARK Name = BDB037586 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.600 -0.718 -0.614 0.00 0.00 +0.153 A ATOM 2 C LIG 1 -0.343 -0.126 -0.317 0.00 0.00 +0.030 A ATOM 3 C LIG 1 1.028 -0.715 -0.209 0.00 0.00 +0.057 C ATOM 4 C LIG 1 2.022 0.426 -0.568 0.00 0.00 +0.167 C ATOM 5 C LIG 1 1.737 1.709 0.257 0.00 0.00 +0.242 C ATOM 6 N LIG 1 0.390 2.109 0.363 0.00 0.00 -0.251 N ATOM 7 O LIG 1 2.679 2.371 0.712 0.00 0.00 -0.273 OA ATOM 8 C LIG 1 -0.587 1.209 -0.066 0.00 0.00 +0.131 A ATOM 9 N LIG 1 -1.924 1.389 -0.316 0.00 0.00 -0.246 N ATOM 10 N LIG 1 -2.557 0.227 -0.613 0.00 0.00 -0.164 NA ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 -4.339 -1.955 -0.161 0.00 0.00 +0.180 C ATOM 12 N LIG 1 -3.146 -2.655 -0.692 0.00 0.00 -0.277 N ATOM 13 C LIG 1 -1.863 -2.150 -0.882 0.00 0.00 +0.268 C ATOM 14 O LIG 1 -0.947 -2.896 -1.237 0.00 0.00 -0.268 OA ATOM 15 C LIG 1 -3.419 -4.063 -0.832 0.00 0.00 +0.081 C ATOM 16 C LIG 1 -4.884 -4.296 -0.600 0.00 0.00 +0.014 C ATOM 17 C LIG 1 -4.268 -4.616 -1.935 0.00 0.00 +0.028 C ATOM 18 C LIG 1 -5.516 -2.955 -0.335 0.00 0.00 +0.043 C BRANCH 11 20 ATOM 19 N LIG 1 -4.065 -1.324 2.390 0.00 0.00 -0.195 NA ATOM 20 C LIG 1 -4.181 -1.601 1.268 0.00 0.00 +0.085 C ENDBRANCH 11 20 ENDBRANCH 1 13 BRANCH 9 21 ATOM 21 C LIG 1 -2.700 2.616 -0.449 0.00 0.00 +0.114 C ATOM 22 C LIG 1 -3.917 2.630 0.479 0.00 0.00 +0.055 C ATOM 23 C LIG 1 -4.648 3.963 0.371 0.00 0.00 +0.162 C ATOM 24 O LIG 1 -4.422 4.622 -0.876 0.00 0.00 -0.380 OA ATOM 25 C LIG 1 -4.389 3.720 -1.976 0.00 0.00 +0.162 C ATOM 26 C LIG 1 -3.127 2.870 -1.907 0.00 0.00 +0.055 C ENDBRANCH 9 21 BRANCH 4 27 ATOM 27 N LIG 1 3.434 0.068 -0.409 0.00 0.00 -0.299 N ATOM 28 H LIG 1 3.974 0.671 0.206 0.00 0.00 +0.150 HD ATOM 29 C LIG 1 4.079 -0.730 -1.321 0.00 0.00 +0.245 C ATOM 30 O LIG 1 3.521 -1.246 -2.280 0.00 0.00 -0.270 OA BRANCH 29 31 ATOM 31 C LIG 1 5.534 -0.928 -1.095 0.00 0.00 +0.037 A ATOM 32 C LIG 1 6.067 -1.010 0.200 0.00 0.00 +0.025 A ATOM 33 C LIG 1 7.444 -1.221 0.390 0.00 0.00 +0.056 A ATOM 34 C LIG 1 8.272 -1.349 -0.737 0.00 0.00 +0.012 A ATOM 35 C LIG 1 7.739 -1.278 -2.028 0.00 0.00 +0.001 A ATOM 36 C LIG 1 6.371 -1.075 -2.207 0.00 0.00 +0.013 A BRANCH 33 37 ATOM 37 C LIG 1 8.029 -1.355 1.774 0.00 0.00 +0.417 C ATOM 38 F LIG 1 8.423 -2.628 2.049 0.00 0.00 -0.166 F ATOM 39 F LIG 1 9.128 -0.572 1.956 0.00 0.00 -0.166 F ATOM 40 F LIG 1 7.159 -1.011 2.764 0.00 0.00 -0.166 F ENDBRANCH 33 37 ENDBRANCH 29 31 ENDBRANCH 4 27 BRANCH 6 41 ATOM 41 C LIG 1 0.057 3.324 1.065 0.00 0.00 +0.083 C ATOM 42 C LIG 1 0.591 3.606 2.453 0.00 0.00 +0.025 C ATOM 43 C LIG 1 -0.866 3.339 2.265 0.00 0.00 +0.025 C ENDBRANCH 6 41 BRANCH 3 44 ATOM 44 C LIG 1 1.394 -1.381 1.111 0.00 0.00 -0.001 C ATOM 45 C LIG 1 1.107 -0.768 2.462 0.00 0.00 +0.004 C ATOM 46 C LIG 1 0.382 -2.015 2.039 0.00 0.00 +0.004 C ENDBRANCH 3 44 TORSDOF 8