REMARK Name = BDB053859 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.298 2.010 -1.913 0.00 0.00 -0.294 N ATOM 2 C LIG 1 -1.455 2.437 -0.589 0.00 0.00 +0.223 C ATOM 3 O LIG 1 -1.611 3.632 -0.318 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 4 ATOM 4 C LIG 1 -1.463 1.381 0.524 0.00 0.00 +0.125 C ATOM 5 C LIG 1 -2.838 0.655 0.694 0.00 0.00 +0.104 C ATOM 6 C LIG 1 -3.521 1.100 2.003 0.00 0.00 +0.055 C ATOM 7 C LIG 1 -2.632 0.922 3.235 0.00 0.00 +0.084 C ATOM 8 N LIG 1 -1.209 1.167 2.981 0.00 0.00 -0.315 NA ATOM 9 H LIG 1 -0.793 1.587 3.814 0.00 0.00 +0.122 HD ATOM 10 C LIG 1 -1.021 2.061 1.840 0.00 0.00 +0.096 C BRANCH 5 11 ATOM 11 C LIG 1 -2.776 -0.887 0.663 0.00 0.00 -0.012 A ATOM 12 C LIG 1 -1.651 -1.611 1.103 0.00 0.00 +0.047 A ATOM 13 C LIG 1 -1.639 -3.005 1.073 0.00 0.00 +0.159 A ATOM 14 F LIG 1 -0.546 -3.661 1.488 0.00 0.00 -0.202 F ATOM 15 C LIG 1 -2.744 -3.709 0.621 0.00 0.00 +0.158 A ATOM 16 F LIG 1 -2.729 -5.049 0.594 0.00 0.00 -0.202 F ATOM 17 C LIG 1 -3.880 -3.030 0.205 0.00 0.00 +0.041 A ATOM 18 C LIG 1 -3.897 -1.631 0.232 0.00 0.00 +0.009 A ENDBRANCH 5 11 BRANCH 5 19 ATOM 19 O LIG 1 -3.743 1.059 -0.355 0.00 0.00 -0.383 OA ATOM 20 H LIG 1 -3.457 0.643 -1.179 0.00 0.00 +0.211 HD ENDBRANCH 5 19 ENDBRANCH 2 4 BRANCH 1 21 ATOM 21 C LIG 1 -1.378 3.004 -2.966 0.00 0.00 +0.077 C ATOM 22 C LIG 1 -2.666 3.747 -3.225 0.00 0.00 +0.024 C ATOM 23 C LIG 1 -2.155 2.773 -4.238 0.00 0.00 +0.024 C ENDBRANCH 1 21 BRANCH 1 24 ATOM 24 C LIG 1 -0.794 0.690 -2.305 0.00 0.00 +0.145 C BRANCH 24 28 ATOM 25 C LIG 1 3.509 -1.540 -0.990 0.00 0.00 -0.023 A ATOM 26 C LIG 1 2.615 -0.514 -1.365 0.00 0.00 +0.053 A ATOM 27 C LIG 1 1.281 -0.756 -1.700 0.00 0.00 +0.040 A ATOM 28 C LIG 1 0.656 0.509 -1.966 0.00 0.00 -0.002 A ATOM 29 C LIG 1 1.643 1.466 -1.843 0.00 0.00 +0.089 A ATOM 30 C LIG 1 0.825 -2.088 -1.697 0.00 0.00 +0.133 A ATOM 31 F LIG 1 -0.444 -2.369 -2.033 0.00 0.00 -0.205 F ATOM 32 C LIG 1 1.679 -3.129 -1.347 0.00 0.00 +0.039 A ATOM 33 N LIG 1 2.808 0.845 -1.482 0.00 0.00 -0.360 N ATOM 34 H LIG 1 3.690 1.316 -1.329 0.00 0.00 +0.165 HD ATOM 35 C LIG 1 2.997 -2.855 -0.994 0.00 0.00 +0.008 A BRANCH 25 36 ATOM 36 C LIG 1 4.936 -1.296 -0.557 0.00 0.00 +0.039 C BRANCH 36 37 ATOM 37 C LIG 1 5.117 -1.357 0.963 0.00 0.00 +0.033 C BRANCH 37 38 ATOM 38 C LIG 1 4.388 -0.232 1.698 0.00 0.00 +0.160 C BRANCH 38 40 ATOM 39 C LIG 1 3.893 -1.089 3.854 0.00 0.00 +0.193 C ATOM 40 O LIG 1 4.731 -0.235 3.085 0.00 0.00 -0.383 OA ENDBRANCH 38 40 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 25 36 ENDBRANCH 24 28 ENDBRANCH 1 24 TORSDOF 10