REMARK Name = BDB028058 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.076 1.256 0.936 0.00 0.00 -0.032 A ATOM 2 C LIG 1 -3.308 0.357 2.008 0.00 0.00 +0.017 A ATOM 3 C LIG 1 -2.265 -0.375 2.606 0.00 0.00 +0.061 A ATOM 4 C LIG 1 -0.982 -0.177 2.106 0.00 0.00 -0.006 A ATOM 5 C LIG 1 0.310 -0.803 2.517 0.00 0.00 +0.150 C ATOM 6 N LIG 1 1.289 -0.181 1.637 0.00 0.00 -0.263 N ATOM 7 C LIG 1 0.683 0.733 0.768 0.00 0.00 +0.251 C ATOM 8 O LIG 1 1.150 1.461 -0.088 0.00 0.00 -0.270 OA ATOM 9 C LIG 1 -0.755 0.716 1.064 0.00 0.00 +0.043 A ATOM 10 C LIG 1 -1.769 1.443 0.468 0.00 0.00 +0.018 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 2.673 -0.505 1.699 0.00 0.00 +0.037 A ATOM 12 C LIG 1 3.613 0.100 0.849 0.00 0.00 +0.028 A ATOM 13 C LIG 1 4.998 -0.194 0.880 0.00 0.00 -0.035 A ATOM 14 C LIG 1 5.408 -1.157 1.817 0.00 0.00 +0.004 A ATOM 15 C LIG 1 4.501 -1.777 2.673 0.00 0.00 +0.002 A ATOM 16 C LIG 1 3.146 -1.450 2.617 0.00 0.00 +0.023 A BRANCH 13 17 ATOM 17 C LIG 1 6.029 0.535 -0.108 0.00 0.00 +0.049 C ATOM 18 C LIG 1 7.404 0.994 0.461 0.00 0.00 +0.174 C ATOM 19 O LIG 1 7.284 2.271 -0.228 0.00 0.00 -0.378 OA ATOM 20 C LIG 1 5.843 2.072 -0.292 0.00 0.00 +0.174 C BRANCH 17 21 ATOM 21 C LIG 1 6.105 -0.176 -1.476 0.00 0.00 +0.092 C BRANCH 21 22 ATOM 22 C LIG 1 6.975 -1.389 -1.469 0.00 0.00 +0.134 A ATOM 23 N LIG 1 8.125 -1.538 -2.203 0.00 0.00 -0.320 N ATOM 24 C LIG 1 8.718 -0.595 -3.111 0.00 0.00 +0.151 C ATOM 25 C LIG 1 8.609 -2.774 -1.906 0.00 0.00 +0.224 A ATOM 26 N LIG 1 7.810 -3.363 -1.049 0.00 0.00 -0.138 NA ATOM 27 N LIG 1 6.782 -2.494 -0.777 0.00 0.00 -0.135 NA ENDBRANCH 21 22 ENDBRANCH 17 21 ENDBRANCH 13 17 ENDBRANCH 6 11 BRANCH 3 28 ATOM 28 C LIG 1 -2.523 -1.343 3.728 0.00 0.00 +0.418 C ATOM 29 F LIG 1 -2.230 -2.625 3.375 0.00 0.00 -0.166 F ATOM 30 F LIG 1 -3.811 -1.356 4.163 0.00 0.00 -0.166 F ATOM 31 F LIG 1 -1.759 -1.082 4.824 0.00 0.00 -0.166 F ENDBRANCH 3 28 BRANCH 1 32 ATOM 32 C LIG 1 -4.226 2.040 0.328 0.00 0.00 +0.119 C BRANCH 32 36 ATOM 33 C LIG 1 -9.020 1.853 -0.864 0.00 0.00 +0.009 C ATOM 34 C LIG 1 -7.837 1.127 -0.226 0.00 0.00 +0.000 C ATOM 35 C LIG 1 -6.580 2.018 -0.270 0.00 0.00 +0.088 C ATOM 36 N LIG 1 -5.400 1.208 0.028 0.00 0.00 -0.298 NA ATOM 37 C LIG 1 -5.127 0.230 -1.047 0.00 0.00 +0.090 C ATOM 38 C LIG 1 -6.393 -0.229 -1.809 0.00 0.00 +0.029 C ATOM 39 C LIG 1 -7.604 -0.253 -0.874 0.00 0.00 +0.011 C BRANCH 38 40 ATOM 40 C LIG 1 -6.173 -1.593 -2.465 0.00 0.00 +0.160 C BRANCH 40 41 ATOM 41 O LIG 1 -5.148 -1.510 -3.447 0.00 0.00 -0.395 OA ATOM 42 H LIG 1 -5.524 -1.056 -4.223 0.00 0.00 +0.209 HD ENDBRANCH 40 41 ENDBRANCH 38 40 ENDBRANCH 32 36 ENDBRANCH 1 32 TORSDOF 9