REMARK Name = BDB062012 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.672 1.041 -0.660 0.00 0.00 +0.342 C ATOM 2 O LIG 1 1.181 2.105 -0.348 0.00 0.00 -0.245 OA ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 1.429 -0.221 -0.749 0.00 0.00 +0.094 A ATOM 4 C LIG 1 0.861 -1.447 -0.409 0.00 0.00 +0.137 A ATOM 5 F LIG 1 -0.398 -1.534 0.045 0.00 0.00 -0.205 F ATOM 6 C LIG 1 1.605 -2.620 -0.506 0.00 0.00 +0.039 A ATOM 7 C LIG 1 2.934 -2.570 -0.931 0.00 0.00 +0.007 A ATOM 8 C LIG 1 3.538 -1.343 -1.244 0.00 0.00 -0.041 A ATOM 9 C LIG 1 2.769 -0.170 -1.161 0.00 0.00 +0.022 A BRANCH 8 10 ATOM 10 C LIG 1 4.975 -1.305 -1.720 0.00 0.00 +0.093 C BRANCH 10 11 ATOM 11 C LIG 1 5.806 -0.195 -1.091 0.00 0.00 +0.074 A ATOM 12 C LIG 1 6.295 -0.329 0.305 0.00 0.00 +0.011 A ATOM 13 C LIG 1 7.040 0.730 0.822 0.00 0.00 +0.050 A ATOM 14 C LIG 1 7.536 0.683 2.131 0.00 0.00 +0.014 A ATOM 15 C LIG 1 7.284 -0.433 2.927 0.00 0.00 +0.001 A ATOM 16 C LIG 1 6.541 -1.496 2.416 0.00 0.00 +0.001 A ATOM 17 C LIG 1 7.304 1.904 -0.025 0.00 0.00 +0.272 A ATOM 18 O LIG 1 7.959 2.855 0.385 0.00 0.00 -0.266 OA ATOM 19 N LIG 1 6.778 1.864 -1.293 0.00 0.00 -0.242 N ATOM 20 H LIG 1 6.946 2.668 -1.890 0.00 0.00 +0.192 HD ATOM 21 C LIG 1 6.047 -1.449 1.109 0.00 0.00 +0.010 A ATOM 22 N LIG 1 6.046 0.850 -1.827 0.00 0.00 -0.175 NA ENDBRANCH 10 11 ENDBRANCH 8 10 ENDBRANCH 1 3 BRANCH 1 23 ATOM 23 O LIG 1 -0.613 0.843 -1.026 0.00 0.00 -0.456 OA BRANCH 23 24 ATOM 24 C LIG 1 -1.426 2.022 -0.966 0.00 0.00 +0.268 C BRANCH 24 32 ATOM 25 C LIG 1 -3.877 0.805 3.739 0.00 0.00 +0.020 C ATOM 26 C LIG 1 -4.319 -0.185 2.952 0.00 0.00 +0.040 C ATOM 27 C LIG 1 -3.772 -0.725 1.674 0.00 0.00 +0.089 C ATOM 28 C LIG 1 -5.010 -1.390 1.090 0.00 0.00 +0.189 C ATOM 29 C LIG 1 -5.775 -0.481 0.127 0.00 0.00 +0.057 C ATOM 30 C LIG 1 -4.875 0.078 -1.004 0.00 0.00 -0.003 C ATOM 31 C LIG 1 -3.576 0.668 -0.434 0.00 0.00 -0.038 C ATOM 32 C LIG 1 -2.861 1.641 -1.284 0.00 0.00 -0.011 C ATOM 33 C LIG 1 -3.462 2.183 -2.363 0.00 0.00 -0.020 C ATOM 34 C LIG 1 -4.868 1.907 -2.796 0.00 0.00 +0.028 C ATOM 35 C LIG 1 -5.680 1.184 -1.726 0.00 0.00 +0.015 C ATOM 36 C LIG 1 -4.529 -1.063 -1.990 0.00 0.00 +0.016 C ATOM 37 O LIG 1 -5.859 -1.719 2.200 0.00 0.00 -0.457 OA ATOM 38 C LIG 1 -3.123 0.295 0.781 0.00 0.00 -0.011 C ATOM 39 C LIG 1 -5.552 -0.941 3.273 0.00 0.00 +0.336 C ATOM 40 O LIG 1 -6.178 -0.895 4.315 0.00 0.00 -0.245 OA ENDBRANCH 24 32 ENDBRANCH 23 24 ENDBRANCH 1 23 TORSDOF 6