REMARK Name = BDB004304 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.139 -0.915 -0.567 0.00 0.00 -0.328 N ATOM 2 C LIG 1 -1.258 0.136 -0.038 0.00 0.00 +0.105 C ATOM 3 C LIG 1 -0.815 -0.184 1.388 0.00 0.00 +0.024 C ATOM 4 C LIG 1 -0.241 -1.607 1.532 0.00 0.00 +0.006 C ATOM 5 C LIG 1 -0.283 -2.384 0.204 0.00 0.00 +0.024 C ATOM 6 C LIG 1 -1.666 -2.303 -0.444 0.00 0.00 +0.105 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 -5.519 0.570 -0.993 0.00 0.00 +0.126 A ATOM 8 C LIG 1 -6.247 -0.008 0.067 0.00 0.00 +0.005 A ATOM 9 C LIG 1 -5.587 -0.909 0.920 0.00 0.00 +0.048 A ATOM 10 C LIG 1 -4.243 -1.220 0.729 0.00 0.00 +0.145 A ATOM 11 F LIG 1 -3.662 -2.032 1.627 0.00 0.00 -0.204 F ATOM 12 C LIG 1 -3.502 -0.668 -0.325 0.00 0.00 +0.069 A ATOM 13 C LIG 1 -4.167 0.236 -1.173 0.00 0.00 +0.072 A BRANCH 8 14 ATOM 14 C LIG 1 -7.714 0.359 0.321 0.00 0.00 +0.060 C ATOM 15 C LIG 1 -7.946 1.465 1.422 0.00 0.00 +0.031 C ATOM 16 C LIG 1 -8.945 1.068 2.533 0.00 0.00 +0.014 C ATOM 17 C LIG 1 -8.898 -0.405 2.913 0.00 0.00 +0.036 C ATOM 18 C LIG 1 -9.143 -1.258 1.702 0.00 0.00 -0.040 A ATOM 19 C LIG 1 -9.894 -2.439 1.808 0.00 0.00 +0.049 A ATOM 20 C LIG 1 -10.109 -3.228 0.682 0.00 0.00 +0.117 A ATOM 21 C LIG 1 -9.582 -2.868 -0.549 0.00 0.00 +0.046 A ATOM 22 C LIG 1 -8.822 -1.704 -0.658 0.00 0.00 +0.008 A ATOM 23 C LIG 1 -8.590 -0.889 0.465 0.00 0.00 -0.036 A BRANCH 15 24 ATOM 24 C LIG 1 -6.691 2.157 1.958 0.00 0.00 -0.043 A ATOM 25 C LIG 1 -6.183 3.275 1.272 0.00 0.00 +0.004 A ATOM 26 C LIG 1 -5.030 3.926 1.713 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -4.363 3.470 2.845 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -4.849 2.362 3.535 0.00 0.00 +0.000 A ATOM 29 C LIG 1 -6.005 1.712 3.097 0.00 0.00 +0.004 A ENDBRANCH 15 24 BRANCH 20 30 ATOM 30 O LIG 1 -10.841 -4.377 0.750 0.00 0.00 -0.507 OA ATOM 31 H LIG 1 -11.143 -4.498 1.664 0.00 0.00 +0.292 HD ENDBRANCH 20 30 ENDBRANCH 8 14 BRANCH 7 33 ATOM 32 C LIG 1 -5.504 2.039 -2.876 0.00 0.00 +0.277 C ATOM 33 O LIG 1 -6.205 1.453 -1.788 0.00 0.00 -0.495 OA ENDBRANCH 7 33 ENDBRANCH 1 12 BRANCH 4 34 ATOM 34 C LIG 1 1.153 -1.673 2.203 0.00 0.00 +0.088 C BRANCH 34 35 ATOM 35 N LIG 1 2.291 -1.370 1.329 0.00 0.00 -0.299 NA ATOM 36 C LIG 1 2.498 0.064 1.058 0.00 0.00 +0.103 C ATOM 37 C LIG 1 3.969 0.561 0.947 0.00 0.00 +0.120 C ATOM 38 N LIG 1 4.857 -0.428 0.322 0.00 0.00 -0.326 N ATOM 39 C LIG 1 4.663 -1.832 0.736 0.00 0.00 +0.120 C ATOM 40 C LIG 1 3.538 -1.998 1.785 0.00 0.00 +0.103 C BRANCH 38 41 ATOM 41 C LIG 1 6.053 -0.063 -0.282 0.00 0.00 +0.048 A ATOM 42 C LIG 1 6.824 -0.967 -1.034 0.00 0.00 +0.134 A ATOM 43 N LIG 1 7.995 -0.695 -1.669 0.00 0.00 -0.249 NA ATOM 44 C LIG 1 8.438 0.584 -1.567 0.00 0.00 +0.125 A ATOM 45 C LIG 1 7.768 1.573 -0.867 0.00 0.00 +0.035 A ATOM 46 C LIG 1 6.572 1.237 -0.224 0.00 0.00 +0.027 A BRANCH 44 47 ATOM 47 C LIG 1 9.725 0.898 -2.271 0.00 0.00 +0.263 C ATOM 48 N LIG 1 10.293 -0.180 -2.909 0.00 0.00 -0.299 N ATOM 49 H LIG 1 9.847 -1.071 -2.698 0.00 0.00 +0.150 HD ATOM 50 O LIG 1 10.212 2.019 -2.248 0.00 0.00 -0.269 OA BRANCH 48 51 ATOM 51 C LIG 1 11.611 -0.181 -3.519 0.00 0.00 +0.160 C ATOM 52 C LIG 1 12.713 -0.082 -2.458 0.00 0.00 +0.240 C ATOM 53 O LIG 1 12.718 -0.770 -1.437 0.00 0.00 -0.273 OA ATOM 54 N LIG 1 13.734 0.799 -2.705 0.00 0.00 -0.255 N ATOM 55 H LIG 1 14.490 0.796 -2.035 0.00 0.00 +0.158 HD ATOM 56 C LIG 1 13.712 1.878 -3.548 0.00 0.00 +0.219 C ATOM 57 O LIG 1 14.658 2.662 -3.587 0.00 0.00 -0.275 OA ATOM 58 C LIG 1 12.462 2.081 -4.364 0.00 0.00 +0.098 C ATOM 59 C LIG 1 11.782 0.767 -4.707 0.00 0.00 +0.041 C ENDBRANCH 48 51 ENDBRANCH 44 47 ENDBRANCH 38 41 ENDBRANCH 34 35 ENDBRANCH 4 34 TORSDOF 10