REMARK Name = BDB041774 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.360 -0.560 0.348 0.00 0.00 +0.085 C ATOM 2 C LIG 1 0.834 0.423 0.389 0.00 0.00 +0.172 C ATOM 3 C LIG 1 0.482 1.649 -0.497 0.00 0.00 +0.242 C ATOM 4 O LIG 1 1.230 1.999 -1.414 0.00 0.00 -0.273 OA ATOM 5 N LIG 1 -0.716 2.328 -0.175 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -1.675 1.571 0.526 0.00 0.00 +0.135 A ATOM 7 N LIG 1 -2.901 1.956 1.072 0.00 0.00 -0.218 N ATOM 8 N LIG 1 -3.691 0.863 1.268 0.00 0.00 -0.173 NA ATOM 9 C LIG 1 -2.860 -0.174 1.176 0.00 0.00 +0.141 A ATOM 10 C LIG 1 -1.585 0.204 0.727 0.00 0.00 +0.022 A ENDROOT BRANCH 1 12 ATOM 11 C LIG 1 -0.862 -3.038 0.877 0.00 0.00 +0.038 A ATOM 12 C LIG 1 -0.297 -1.787 1.250 0.00 0.00 -0.016 A ATOM 13 C LIG 1 0.348 -1.694 2.504 0.00 0.00 +0.006 A ATOM 14 C LIG 1 0.468 -2.796 3.348 0.00 0.00 +0.000 A ATOM 15 C LIG 1 -0.060 -4.017 2.963 0.00 0.00 +0.002 A ATOM 16 C LIG 1 -0.722 -4.135 1.741 0.00 0.00 +0.023 A BRANCH 11 18 ATOM 17 C LIG 1 -2.151 -4.282 -0.891 0.00 0.00 +0.293 C ATOM 18 N LIG 1 -1.584 -3.154 -0.337 0.00 0.00 -0.275 N ATOM 19 H LIG 1 -1.744 -2.315 -0.874 0.00 0.00 +0.156 HD ATOM 20 O LIG 1 -2.124 -5.429 -0.478 0.00 0.00 -0.260 OA BRANCH 17 23 ATOM 21 C LIG 1 -4.156 -3.539 -4.407 0.00 0.00 +0.106 C ATOM 22 C LIG 1 -3.439 -3.795 -3.159 0.00 0.00 -0.096 C ATOM 23 C LIG 1 -2.855 -4.019 -2.132 0.00 0.00 -0.008 C ENDBRANCH 17 23 ENDBRANCH 11 18 ENDBRANCH 1 12 BRANCH 7 24 ATOM 24 C LIG 1 -3.347 3.224 1.532 0.00 0.00 +0.067 A ATOM 25 C LIG 1 -4.722 3.459 1.681 0.00 0.00 +0.028 A ATOM 26 C LIG 1 -5.175 4.694 2.148 0.00 0.00 +0.002 A ATOM 27 C LIG 1 -4.261 5.690 2.490 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -2.892 5.448 2.379 0.00 0.00 +0.002 A ATOM 29 C LIG 1 -2.433 4.214 1.910 0.00 0.00 +0.028 A ENDBRANCH 7 24 BRANCH 2 30 ATOM 30 N LIG 1 2.075 -0.177 -0.115 0.00 0.00 -0.299 N ATOM 31 H LIG 1 2.227 -0.076 -1.114 0.00 0.00 +0.150 HD ATOM 32 C LIG 1 3.200 -0.235 0.680 0.00 0.00 +0.245 C ATOM 33 O LIG 1 3.205 0.070 1.867 0.00 0.00 -0.270 OA BRANCH 32 34 ATOM 34 C LIG 1 4.459 -0.667 0.011 0.00 0.00 +0.037 A ATOM 35 C LIG 1 4.450 -1.510 -1.109 0.00 0.00 +0.025 A ATOM 36 C LIG 1 5.657 -1.898 -1.719 0.00 0.00 +0.056 A ATOM 37 C LIG 1 6.870 -1.448 -1.175 0.00 0.00 +0.012 A ATOM 38 C LIG 1 6.881 -0.622 -0.050 0.00 0.00 +0.001 A ATOM 39 C LIG 1 5.679 -0.235 0.543 0.00 0.00 +0.013 A BRANCH 36 40 ATOM 40 C LIG 1 5.649 -2.822 -2.913 0.00 0.00 +0.417 C ATOM 41 F LIG 1 5.732 -4.132 -2.555 0.00 0.00 -0.166 F ATOM 42 F LIG 1 4.517 -2.708 -3.662 0.00 0.00 -0.166 F ATOM 43 F LIG 1 6.685 -2.598 -3.768 0.00 0.00 -0.166 F ENDBRANCH 36 40 ENDBRANCH 32 34 ENDBRANCH 2 30 BRANCH 5 44 ATOM 44 C LIG 1 -1.057 3.499 -0.994 0.00 0.00 +0.112 C ATOM 45 C LIG 1 -0.135 4.692 -0.769 0.00 0.00 +0.025 C ENDBRANCH 5 44 TORSDOF 8