REMARK Name = BDB019797 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.448 -1.641 -0.731 0.00 0.00 -0.311 N ATOM 2 C LIG 1 -0.065 -1.772 -1.090 0.00 0.00 +0.115 C ATOM 3 C LIG 1 0.248 -0.790 0.067 0.00 0.00 +0.005 C ATOM 4 C LIG 1 0.602 -1.435 1.412 0.00 0.00 +0.029 C ATOM 5 C LIG 1 2.025 -1.982 1.366 0.00 0.00 +0.108 C ATOM 6 N LIG 1 3.002 -0.988 0.914 0.00 0.00 -0.300 N ATOM 7 C LIG 1 4.303 -1.119 1.403 0.00 0.00 +0.233 C ATOM 8 O LIG 1 4.577 -1.918 2.307 0.00 0.00 -0.274 OA ATOM 9 C LIG 1 2.657 -0.253 -0.305 0.00 0.00 +0.108 C ATOM 10 C LIG 1 1.243 0.320 -0.261 0.00 0.00 +0.029 C ATOM 11 C LIG 1 -1.240 -0.383 -0.070 0.00 0.00 +0.115 C ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 5.434 -0.235 0.803 0.00 0.00 +0.144 C ATOM 13 C LIG 1 5.923 -0.747 -0.572 0.00 0.00 +0.015 C ATOM 14 C LIG 1 7.016 0.222 -1.065 0.00 0.00 +0.010 C ATOM 15 C LIG 1 8.193 0.229 -0.061 0.00 0.00 +0.007 C ATOM 16 C LIG 1 7.823 -0.661 1.154 0.00 0.00 +0.057 C ATOM 17 C LIG 1 7.616 -2.109 0.675 0.00 0.00 +0.019 C ATOM 18 C LIG 1 6.545 -2.147 -0.419 0.00 0.00 +0.007 C ATOM 19 N LIG 1 6.576 -0.171 1.769 0.00 0.00 -0.302 NA ATOM 20 H LIG 1 6.330 -0.792 2.552 0.00 0.00 +0.123 HD BRANCH 15 21 ATOM 21 C LIG 1 8.594 1.654 0.366 0.00 0.00 +0.008 C BRANCH 21 22 ATOM 22 C LIG 1 9.216 2.428 -0.764 0.00 0.00 -0.011 C ATOM 23 C LIG 1 10.662 2.216 -1.138 0.00 0.00 +0.004 C ATOM 24 C LIG 1 10.239 3.495 -0.466 0.00 0.00 +0.004 C ENDBRANCH 21 22 ENDBRANCH 15 21 ENDBRANCH 7 12 BRANCH 1 26 ATOM 25 C LIG 1 -3.816 -1.544 -1.347 0.00 0.00 +0.186 A ATOM 26 C LIG 1 -2.521 -1.999 -1.572 0.00 0.00 +0.167 A ATOM 27 N LIG 1 -2.254 -2.851 -2.589 0.00 0.00 -0.217 NA ATOM 28 C LIG 1 -3.276 -3.205 -3.383 0.00 0.00 +0.223 A ATOM 29 N LIG 1 -4.547 -2.798 -3.265 0.00 0.00 -0.240 NA ATOM 30 C LIG 1 -4.784 -1.959 -2.241 0.00 0.00 +0.162 A BRANCH 25 31 ATOM 31 O LIG 1 -4.115 -0.682 -0.327 0.00 0.00 -0.450 OA BRANCH 31 33 ATOM 32 C LIG 1 -5.848 -0.201 1.234 0.00 0.00 +0.082 A ATOM 33 C LIG 1 -4.978 -1.133 0.650 0.00 0.00 +0.141 A ATOM 34 C LIG 1 -4.980 -2.456 1.115 0.00 0.00 +0.050 A ATOM 35 C LIG 1 -5.868 -2.837 2.124 0.00 0.00 +0.042 A ATOM 36 C LIG 1 -6.732 -1.898 2.680 0.00 0.00 +0.124 A ATOM 37 F LIG 1 -7.577 -2.276 3.647 0.00 0.00 -0.205 F ATOM 38 C LIG 1 -6.726 -0.576 2.256 0.00 0.00 +0.055 A BRANCH 32 40 ATOM 39 N LIG 1 -6.827 1.715 -0.020 0.00 0.00 -0.292 N ATOM 40 C LIG 1 -5.812 1.211 0.820 0.00 0.00 +0.251 C ATOM 41 O LIG 1 -4.888 1.882 1.273 0.00 0.00 -0.270 OA BRANCH 39 43 ATOM 42 C LIG 1 -8.055 3.917 -0.441 0.00 0.00 +0.028 C ATOM 43 C LIG 1 -6.730 3.169 -0.314 0.00 0.00 +0.070 C ATOM 44 C LIG 1 -5.812 3.454 -1.507 0.00 0.00 +0.028 C ENDBRANCH 39 43 BRANCH 39 45 ATOM 45 C LIG 1 -7.812 0.826 -0.695 0.00 0.00 +0.070 C ATOM 46 C LIG 1 -9.217 0.933 -0.100 0.00 0.00 +0.028 C ATOM 47 C LIG 1 -7.830 0.936 -2.219 0.00 0.00 +0.028 C ENDBRANCH 39 45 ENDBRANCH 32 40 ENDBRANCH 31 33 ENDBRANCH 25 31 ENDBRANCH 1 26 TORSDOF 9