REMARK Name = BDB041609 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.252 -0.815 -1.028 0.00 0.00 -0.248 N ATOM 2 C LIG 1 -0.291 -1.729 -0.595 0.00 0.00 +0.253 C ATOM 3 O LIG 1 -0.381 -2.813 -0.050 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 1.017 -1.143 -0.922 0.00 0.00 +0.043 A ATOM 5 C LIG 1 2.277 -1.666 -0.695 0.00 0.00 +0.018 A ATOM 6 C LIG 1 3.384 -0.907 -1.099 0.00 0.00 -0.032 A ATOM 7 C LIG 1 3.179 0.346 -1.728 0.00 0.00 +0.017 A ATOM 8 C LIG 1 1.890 0.865 -1.950 0.00 0.00 +0.061 A ATOM 9 C LIG 1 0.813 0.089 -1.532 0.00 0.00 -0.006 A ATOM 10 C LIG 1 -0.653 0.361 -1.626 0.00 0.00 +0.151 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 -4.932 -0.203 -1.261 0.00 0.00 -0.030 A ATOM 12 C LIG 1 -3.539 -0.022 -1.357 0.00 0.00 +0.048 A ATOM 13 C LIG 1 -2.647 -1.002 -0.910 0.00 0.00 +0.130 A ATOM 14 N LIG 1 -3.094 -2.138 -0.349 0.00 0.00 -0.217 NA ATOM 15 C LIG 1 -4.412 -2.327 -0.214 0.00 0.00 +0.121 A ATOM 16 C LIG 1 -5.340 -1.416 -0.689 0.00 0.00 +0.048 A BRANCH 11 17 ATOM 17 C LIG 1 -5.993 0.902 -1.729 0.00 0.00 +0.049 C ATOM 18 C LIG 1 -5.661 1.709 -3.017 0.00 0.00 +0.174 C ATOM 19 O LIG 1 -7.038 1.587 -3.467 0.00 0.00 -0.378 OA ATOM 20 C LIG 1 -7.199 0.435 -2.593 0.00 0.00 +0.174 C BRANCH 17 21 ATOM 21 C LIG 1 -6.376 1.852 -0.571 0.00 0.00 +0.092 C BRANCH 21 24 ATOM 22 C LIG 1 -9.345 2.578 0.075 0.00 0.00 +0.151 C ATOM 23 N LIG 1 -8.560 1.552 0.707 0.00 0.00 -0.320 N ATOM 24 C LIG 1 -7.253 1.218 0.458 0.00 0.00 +0.134 A ATOM 25 N LIG 1 -6.912 0.248 1.284 0.00 0.00 -0.135 NA ATOM 26 N LIG 1 -8.006 -0.086 2.039 0.00 0.00 -0.138 NA ATOM 27 C LIG 1 -8.986 0.714 1.691 0.00 0.00 +0.224 A ENDBRANCH 21 24 ENDBRANCH 17 21 ENDBRANCH 11 17 BRANCH 15 28 ATOM 28 N LIG 1 -4.793 -3.499 0.452 0.00 0.00 -0.328 N ATOM 29 H LIG 1 -3.881 -3.945 0.600 0.00 0.00 +0.147 HD BRANCH 28 30 ATOM 30 C LIG 1 -5.417 -3.231 1.762 0.00 0.00 +0.117 C BRANCH 30 31 ATOM 31 C LIG 1 -6.921 -3.489 1.720 0.00 0.00 +0.137 C BRANCH 31 32 ATOM 32 C LIG 1 -7.490 -3.465 3.073 0.00 0.00 +0.064 C ATOM 33 N LIG 1 -7.943 -3.487 4.142 0.00 0.00 -0.197 NA ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 28 30 ENDBRANCH 15 28 ENDBRANCH 1 13 BRANCH 8 34 ATOM 34 C LIG 1 1.674 2.201 -2.605 0.00 0.00 +0.418 C ATOM 35 F LIG 1 2.817 2.821 -3.001 0.00 0.00 -0.166 F ATOM 36 F LIG 1 1.032 3.077 -1.782 0.00 0.00 -0.166 F ATOM 37 F LIG 1 0.890 2.106 -3.715 0.00 0.00 -0.166 F ENDBRANCH 8 34 BRANCH 6 38 ATOM 38 C LIG 1 4.791 -1.434 -0.887 0.00 0.00 +0.119 C BRANCH 38 39 ATOM 39 N LIG 1 5.659 -0.480 -0.183 0.00 0.00 -0.298 NA ATOM 40 C LIG 1 7.077 -0.845 -0.357 0.00 0.00 +0.088 C ATOM 41 C LIG 1 8.005 -0.311 0.757 0.00 0.00 +0.006 C ATOM 42 C LIG 1 7.489 1.034 1.287 0.00 0.00 -0.003 C ATOM 43 C LIG 1 8.428 1.628 2.348 0.00 0.00 +0.035 C ATOM 44 C LIG 1 9.872 1.721 1.853 0.00 0.00 +0.115 C ATOM 45 C LIG 1 10.376 0.373 1.338 0.00 0.00 +0.031 C ATOM 46 C LIG 1 6.058 0.871 1.834 0.00 0.00 +0.019 C ATOM 47 C LIG 1 9.455 -0.214 0.267 0.00 0.00 +0.007 C ATOM 48 C LIG 1 5.308 -0.324 1.228 0.00 0.00 +0.085 C BRANCH 44 49 ATOM 49 O LIG 1 9.966 2.676 0.799 0.00 0.00 -0.392 OA ATOM 50 H LIG 1 9.625 3.522 1.138 0.00 0.00 +0.210 HD ENDBRANCH 44 49 ENDBRANCH 38 39 ENDBRANCH 6 38 TORSDOF 12