REMARK Name = BDB041538 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.543 0.315 0.724 0.00 0.00 -0.248 N ATOM 2 C LIG 1 -0.046 -0.642 -0.148 0.00 0.00 +0.253 C ATOM 3 O LIG 1 -0.611 -1.363 -0.950 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 1.408 -0.677 0.055 0.00 0.00 +0.043 A ATOM 5 C LIG 1 2.350 -1.457 -0.591 0.00 0.00 +0.018 A ATOM 6 C LIG 1 3.693 -1.293 -0.229 0.00 0.00 -0.032 A ATOM 7 C LIG 1 4.038 -0.349 0.771 0.00 0.00 +0.017 A ATOM 8 C LIG 1 3.065 0.437 1.422 0.00 0.00 +0.061 A ATOM 9 C LIG 1 1.740 0.249 1.042 0.00 0.00 -0.006 A ATOM 10 C LIG 1 0.499 0.929 1.530 0.00 0.00 +0.151 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 -3.395 2.041 2.057 0.00 0.00 +0.057 A ATOM 12 N LIG 1 -2.119 1.628 1.858 0.00 0.00 -0.235 NA ATOM 13 C LIG 1 -1.879 0.725 0.884 0.00 0.00 +0.129 A ATOM 14 C LIG 1 -2.904 0.236 0.078 0.00 0.00 +0.048 A ATOM 15 C LIG 1 -4.236 0.664 0.242 0.00 0.00 -0.031 A ATOM 16 C LIG 1 -4.453 1.590 1.272 0.00 0.00 +0.029 A BRANCH 15 17 ATOM 17 C LIG 1 -5.424 0.114 -0.688 0.00 0.00 +0.049 C ATOM 18 C LIG 1 -5.141 0.078 -2.217 0.00 0.00 +0.174 C ATOM 19 O LIG 1 -6.441 0.647 -2.505 0.00 0.00 -0.378 OA ATOM 20 C LIG 1 -6.552 1.088 -1.126 0.00 0.00 +0.174 C BRANCH 17 21 ATOM 21 C LIG 1 -5.940 -1.251 -0.187 0.00 0.00 +0.092 C BRANCH 21 22 ATOM 22 C LIG 1 -6.535 -1.194 1.180 0.00 0.00 +0.134 A ATOM 23 N LIG 1 -6.519 -2.223 2.086 0.00 0.00 -0.320 N ATOM 24 C LIG 1 -5.940 -3.529 1.920 0.00 0.00 +0.151 C ATOM 25 C LIG 1 -7.165 -1.766 3.193 0.00 0.00 +0.224 A ATOM 26 N LIG 1 -7.569 -0.535 2.986 0.00 0.00 -0.138 NA ATOM 27 N LIG 1 -7.188 -0.181 1.716 0.00 0.00 -0.135 NA ENDBRANCH 21 22 ENDBRANCH 17 21 ENDBRANCH 15 17 BRANCH 11 28 ATOM 28 C LIG 1 -3.642 3.058 3.156 0.00 0.00 +0.136 C BRANCH 28 30 ATOM 29 C LIG 1 -2.442 4.962 2.250 0.00 0.00 +0.101 C ATOM 30 N LIG 1 -3.734 4.450 2.689 0.00 0.00 -0.314 NA ATOM 31 H LIG 1 -4.397 4.501 1.919 0.00 0.00 +0.122 HD ENDBRANCH 28 30 ENDBRANCH 11 28 ENDBRANCH 1 13 BRANCH 8 32 ATOM 32 C LIG 1 3.437 1.441 2.479 0.00 0.00 +0.418 C ATOM 33 F LIG 1 2.981 2.690 2.189 0.00 0.00 -0.166 F ATOM 34 F LIG 1 2.909 1.124 3.694 0.00 0.00 -0.166 F ATOM 35 F LIG 1 4.779 1.565 2.672 0.00 0.00 -0.166 F ENDBRANCH 8 32 BRANCH 6 36 ATOM 36 C LIG 1 4.780 -2.095 -0.915 0.00 0.00 +0.119 C BRANCH 36 37 ATOM 37 N LIG 1 5.671 -1.254 -1.723 0.00 0.00 -0.298 NA ATOM 38 C LIG 1 6.879 -1.977 -2.122 0.00 0.00 +0.088 C ATOM 39 C LIG 1 7.924 -0.990 -2.680 0.00 0.00 +0.000 C ATOM 40 C LIG 1 8.993 -1.751 -3.465 0.00 0.00 +0.009 C ATOM 41 C LIG 1 7.288 0.121 -3.535 0.00 0.00 +0.006 C ATOM 42 C LIG 1 5.917 -0.295 -4.045 0.00 0.00 +0.016 C ATOM 43 C LIG 1 4.979 -0.684 -2.894 0.00 0.00 +0.085 C ENDBRANCH 36 37 ENDBRANCH 6 36 TORSDOF 9