REMARK Name = BDB041909 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.179 -0.270 1.459 0.00 0.00 +0.083 C ATOM 2 C LIG 1 -3.085 0.367 0.051 0.00 0.00 +0.172 C ATOM 3 C LIG 1 -4.469 0.269 -0.649 0.00 0.00 +0.242 C ATOM 4 O LIG 1 -4.958 1.256 -1.210 0.00 0.00 -0.273 OA ATOM 5 N LIG 1 -5.089 -0.999 -0.661 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -4.604 -1.944 0.258 0.00 0.00 +0.135 A ATOM 7 N LIG 1 -4.888 -3.303 0.383 0.00 0.00 -0.218 N ATOM 8 N LIG 1 -4.582 -3.727 1.643 0.00 0.00 -0.173 NA ATOM 9 C LIG 1 -3.830 -2.752 2.152 0.00 0.00 +0.141 A ATOM 10 C LIG 1 -3.775 -1.628 1.315 0.00 0.00 +0.022 A ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 0.495 -1.085 2.268 0.00 0.00 -0.030 A ATOM 12 C LIG 1 -0.714 -0.956 1.570 0.00 0.00 +0.009 A ATOM 13 C LIG 1 -1.865 -0.448 2.197 0.00 0.00 -0.037 A ATOM 14 C LIG 1 -1.784 -0.091 3.555 0.00 0.00 +0.004 A ATOM 15 C LIG 1 -0.586 -0.225 4.258 0.00 0.00 +0.001 A ATOM 16 C LIG 1 0.549 -0.716 3.619 0.00 0.00 +0.005 A BRANCH 11 17 ATOM 17 C LIG 1 1.745 -1.530 1.554 0.00 0.00 +0.139 C BRANCH 17 19 ATOM 18 C LIG 1 3.880 -0.415 1.087 0.00 0.00 +0.241 C ATOM 19 N LIG 1 2.506 -0.381 1.125 0.00 0.00 -0.307 N ATOM 20 H LIG 1 1.993 0.416 0.765 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 4.560 -1.397 1.369 0.00 0.00 -0.271 OA BRANCH 18 23 ATOM 22 C LIG 1 4.303 1.918 1.503 0.00 0.00 +0.019 C ATOM 23 C LIG 1 4.499 0.874 0.676 0.00 0.00 +0.025 C BRANCH 23 24 ATOM 24 C LIG 1 5.239 0.890 -0.653 0.00 0.00 +0.094 C BRANCH 24 25 ATOM 25 C LIG 1 4.812 2.099 -1.569 0.00 0.00 +0.005 C ATOM 26 C LIG 1 5.529 2.078 -2.928 0.00 0.00 +0.009 C ATOM 27 C LIG 1 3.294 2.114 -1.825 0.00 0.00 +0.009 C ENDBRANCH 24 25 BRANCH 24 28 ATOM 28 N LIG 1 6.729 0.791 -0.577 0.00 0.00 -0.291 NA ATOM 29 C LIG 1 7.355 1.815 0.263 0.00 0.00 +0.106 C BRANCH 28 30 ATOM 30 C LIG 1 7.158 -0.550 -0.110 0.00 0.00 +0.108 C ATOM 31 C LIG 1 8.626 -0.832 -0.484 0.00 0.00 +0.181 C ATOM 32 O LIG 1 8.248 -2.126 -1.050 0.00 0.00 -0.377 OA ATOM 33 C LIG 1 6.878 -1.639 -1.167 0.00 0.00 +0.181 C ENDBRANCH 28 30 ENDBRANCH 24 28 ENDBRANCH 23 24 ENDBRANCH 18 23 ENDBRANCH 17 19 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 7 34 ATOM 34 C LIG 1 -5.256 -4.268 -0.598 0.00 0.00 +0.067 A ATOM 35 C LIG 1 -5.742 -5.521 -0.186 0.00 0.00 +0.028 A ATOM 36 C LIG 1 -6.041 -6.500 -1.133 0.00 0.00 +0.002 A ATOM 37 C LIG 1 -5.857 -6.244 -2.490 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -5.364 -5.008 -2.904 0.00 0.00 +0.002 A ATOM 39 C LIG 1 -5.048 -4.025 -1.963 0.00 0.00 +0.028 A ENDBRANCH 7 34 BRANCH 2 40 ATOM 40 N LIG 1 -2.682 1.774 0.095 0.00 0.00 -0.298 N ATOM 41 H LIG 1 -3.420 2.481 0.058 0.00 0.00 +0.150 HD ATOM 42 C LIG 1 -1.415 2.201 -0.224 0.00 0.00 +0.264 C ATOM 43 O LIG 1 -0.467 1.453 -0.443 0.00 0.00 -0.268 OA BRANCH 42 44 ATOM 44 C LIG 1 -1.304 3.661 -0.294 0.00 0.00 +0.133 A ATOM 45 N LIG 1 -2.385 4.497 0.009 0.00 0.00 -0.231 NA ATOM 46 C LIG 1 -2.027 5.766 -0.108 0.00 0.00 +0.182 A ATOM 47 S LIG 1 -0.388 6.013 -0.610 0.00 0.00 -0.071 S ATOM 48 C LIG 1 -0.150 4.324 -0.660 0.00 0.00 +0.080 A BRANCH 46 49 ATOM 49 C LIG 1 -2.893 6.968 0.160 0.00 0.00 +0.441 C ATOM 50 F LIG 1 -4.081 6.634 0.735 0.00 0.00 -0.164 F ATOM 51 F LIG 1 -3.193 7.655 -0.976 0.00 0.00 -0.164 F ATOM 52 F LIG 1 -2.294 7.853 1.003 0.00 0.00 -0.164 F ENDBRANCH 46 49 ENDBRANCH 42 44 ENDBRANCH 2 40 BRANCH 5 53 ATOM 53 C LIG 1 -6.429 -1.076 -1.256 0.00 0.00 +0.112 C ATOM 54 C LIG 1 -7.508 -0.600 -0.291 0.00 0.00 +0.025 C ENDBRANCH 5 53 TORSDOF 13