REMARK Name = BDB035552 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.280 0.215 -0.269 0.00 0.00 -0.263 N ATOM 2 C LIG 1 0.852 0.104 -1.084 0.00 0.00 +0.251 C ATOM 3 O LIG 1 0.975 -0.218 -2.251 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 2.012 0.462 -0.258 0.00 0.00 +0.043 A ATOM 5 C LIG 1 3.347 0.501 -0.617 0.00 0.00 +0.018 A ATOM 6 C LIG 1 4.278 0.875 0.360 0.00 0.00 -0.032 A ATOM 7 C LIG 1 3.831 1.183 1.669 0.00 0.00 +0.017 A ATOM 8 C LIG 1 2.467 1.141 2.017 0.00 0.00 +0.061 A ATOM 9 C LIG 1 1.567 0.772 1.022 0.00 0.00 -0.006 A ATOM 10 C LIG 1 0.080 0.628 1.083 0.00 0.00 +0.150 C ENDROOT BRANCH 1 15 ATOM 11 C LIG 1 -3.297 -0.662 -2.306 0.00 0.00 +0.123 A ATOM 12 C LIG 1 -4.304 -0.511 -1.348 0.00 0.00 +0.050 A ATOM 13 C LIG 1 -4.033 -0.132 -0.022 0.00 0.00 -0.028 A ATOM 14 C LIG 1 -2.671 0.106 0.282 0.00 0.00 +0.028 A ATOM 15 C LIG 1 -1.629 -0.033 -0.651 0.00 0.00 +0.041 A ATOM 16 C LIG 1 -1.970 -0.422 -1.951 0.00 0.00 +0.069 A BRANCH 13 17 ATOM 17 C LIG 1 -5.166 0.023 1.115 0.00 0.00 +0.060 C ATOM 18 C LIG 1 -5.456 1.495 1.575 0.00 0.00 +0.051 C ATOM 19 C LIG 1 -6.698 1.493 0.660 0.00 0.00 +0.120 C ATOM 20 C LIG 1 -6.685 -0.046 0.750 0.00 0.00 +0.051 C BRANCH 17 21 ATOM 21 C LIG 1 -4.822 -0.943 2.322 0.00 0.00 +0.144 A ATOM 22 N LIG 1 -4.796 -2.310 2.306 0.00 0.00 -0.320 N ATOM 23 C LIG 1 -5.078 -3.185 1.201 0.00 0.00 +0.151 C ATOM 24 C LIG 1 -4.414 -2.692 3.554 0.00 0.00 +0.224 A ATOM 25 N LIG 1 -4.210 -1.628 4.295 0.00 0.00 -0.138 NA ATOM 26 N LIG 1 -4.460 -0.523 3.516 0.00 0.00 -0.134 NA ENDBRANCH 17 21 BRANCH 19 27 ATOM 27 O LIG 1 -6.533 2.023 -0.674 0.00 0.00 -0.380 OA ATOM 28 C LIG 1 -6.514 3.439 -0.785 0.00 0.00 +0.194 C ENDBRANCH 19 27 ENDBRANCH 13 17 BRANCH 11 29 ATOM 29 O LIG 1 -3.752 -1.043 -3.538 0.00 0.00 -0.492 OA BRANCH 29 31 ATOM 30 C LIG 1 -2.488 0.037 -5.311 0.00 0.00 +0.048 C ATOM 31 C LIG 1 -2.811 -1.261 -4.590 0.00 0.00 +0.225 C ENDBRANCH 29 31 ENDBRANCH 11 29 ENDBRANCH 1 15 BRANCH 8 32 ATOM 32 C LIG 1 1.999 1.460 3.412 0.00 0.00 +0.418 C ATOM 33 F LIG 1 1.011 2.397 3.419 0.00 0.00 -0.166 F ATOM 34 F LIG 1 2.978 1.939 4.225 0.00 0.00 -0.166 F ATOM 35 F LIG 1 1.482 0.369 4.040 0.00 0.00 -0.166 F ENDBRANCH 8 32 BRANCH 6 36 ATOM 36 C LIG 1 5.756 0.916 0.036 0.00 0.00 +0.116 C BRANCH 36 37 ATOM 37 N LIG 1 6.438 -0.230 0.638 0.00 0.00 -0.307 NA ATOM 38 H LIG 1 5.924 -1.075 0.384 0.00 0.00 +0.123 HD BRANCH 37 39 ATOM 39 C LIG 1 7.868 -0.274 0.292 0.00 0.00 +0.017 C ATOM 40 C LIG 1 8.403 -1.673 0.725 0.00 0.00 +0.022 C ATOM 41 C LIG 1 9.096 -1.761 -0.652 0.00 0.00 +0.004 C ATOM 42 C LIG 1 8.050 -0.754 -1.176 0.00 0.00 +0.022 C ATOM 43 C LIG 1 8.684 0.906 0.789 0.00 0.00 +0.027 C ENDBRANCH 37 39 ENDBRANCH 36 37 ENDBRANCH 6 36 TORSDOF 10