REMARK Name = BDB005040 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.170 -0.454 0.341 0.00 0.00 +0.103 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 1.127 -0.895 -0.340 0.00 0.00 -0.025 A ATOM 3 C LIG 1 2.208 -1.331 0.450 0.00 0.00 +0.028 A ATOM 4 C LIG 1 3.423 -1.733 -0.127 0.00 0.00 +0.034 A ATOM 5 C LIG 1 3.555 -1.695 -1.514 0.00 0.00 +0.023 A ATOM 6 C LIG 1 2.496 -1.258 -2.313 0.00 0.00 +0.002 A ATOM 7 C LIG 1 1.293 -0.860 -1.733 0.00 0.00 +0.005 A BRANCH 4 8 ATOM 8 N LIG 1 4.441 -2.156 0.752 0.00 0.00 -0.285 N ATOM 9 H LIG 1 4.212 -2.127 1.738 0.00 0.00 +0.155 HD ATOM 10 C LIG 1 5.722 -2.546 0.425 0.00 0.00 +0.226 C ATOM 11 O LIG 1 6.222 -2.603 -0.688 0.00 0.00 -0.275 OA BRANCH 10 12 ATOM 12 C LIG 1 6.552 -2.970 1.577 0.00 0.00 +0.150 C ATOM 13 C LIG 1 6.526 -2.270 2.880 0.00 0.00 +0.261 C ATOM 14 F LIG 1 5.633 -1.250 3.113 0.00 0.00 -0.205 F ATOM 15 F LIG 1 6.630 -2.991 4.047 0.00 0.00 -0.205 F ATOM 16 C LIG 1 7.704 -2.072 2.012 0.00 0.00 +0.095 C ENDBRANCH 10 12 ENDBRANCH 4 8 ENDBRANCH 1 2 BRANCH 1 17 ATOM 17 N LIG 1 -1.320 -0.840 -0.490 0.00 0.00 -0.322 N ATOM 18 H LIG 1 -1.160 -1.755 -0.910 0.00 0.00 +0.148 HD BRANCH 17 22 ATOM 19 C LIG 1 -6.106 -1.556 -0.713 0.00 0.00 +0.063 A ATOM 20 C LIG 1 -4.955 -1.257 0.047 0.00 0.00 +0.088 A ATOM 21 C LIG 1 -3.725 -1.185 -0.637 0.00 0.00 +0.041 A ATOM 22 C LIG 1 -2.583 -0.896 0.140 0.00 0.00 +0.130 A ATOM 23 N LIG 1 -2.655 -0.680 1.461 0.00 0.00 -0.220 NA ATOM 24 C LIG 1 -3.863 -0.755 2.014 0.00 0.00 +0.223 A ATOM 25 C LIG 1 -3.675 -1.388 -2.039 0.00 0.00 +0.013 A ATOM 26 C LIG 1 -4.820 -1.678 -2.768 0.00 0.00 +0.002 A ATOM 27 N LIG 1 -5.006 -1.040 1.381 0.00 0.00 -0.235 NA ATOM 28 C LIG 1 -6.032 -1.766 -2.104 0.00 0.00 +0.015 A BRANCH 19 32 ATOM 29 N LIG 1 -7.622 -1.464 1.221 0.00 0.00 -0.325 N ATOM 30 H LIG 1 -8.544 -1.526 1.629 0.00 0.00 +0.145 HD ATOM 31 H LIG 1 -6.825 -1.224 1.803 0.00 0.00 +0.145 HD ATOM 32 C LIG 1 -7.475 -1.671 -0.118 0.00 0.00 +0.244 C ATOM 33 O LIG 1 -8.453 -1.945 -0.805 0.00 0.00 -0.270 OA ENDBRANCH 19 32 ENDBRANCH 17 22 ENDBRANCH 1 17 BRANCH 1 34 ATOM 34 C LIG 1 -0.145 1.055 0.671 0.00 0.00 +0.042 C BRANCH 34 35 ATOM 35 C LIG 1 -0.212 1.984 -0.549 0.00 0.00 +0.086 C BRANCH 35 36 ATOM 36 N LIG 1 -0.258 3.402 -0.159 0.00 0.00 -0.302 NA ATOM 37 C LIG 1 0.995 3.893 0.418 0.00 0.00 +0.084 C ATOM 38 C LIG 1 0.866 5.408 0.317 0.00 0.00 +0.017 C ATOM 39 C LIG 1 -0.174 5.652 -0.769 0.00 0.00 +0.017 C ATOM 40 C LIG 1 -0.505 4.272 -1.311 0.00 0.00 +0.084 C ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 1 34 TORSDOF 9