REMARK Name = BDB038067 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.469 -1.494 2.893 0.00 0.00 -0.299 N ATOM 2 C LIG 1 0.950 -1.679 3.194 0.00 0.00 +0.110 C ATOM 3 C LIG 1 1.633 -0.323 3.340 0.00 0.00 +0.050 C ATOM 4 C LIG 1 1.524 0.497 2.050 0.00 0.00 +0.122 C ATOM 5 C LIG 1 0.255 0.168 1.253 0.00 0.00 +0.050 C ATOM 6 C LIG 1 -0.878 -0.303 2.156 0.00 0.00 +0.110 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 -3.244 -3.662 2.189 0.00 0.00 +0.147 A ATOM 8 C LIG 1 -2.756 -4.899 2.583 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 -3.660 -6.356 2.455 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 -1.476 -4.912 3.075 0.00 0.00 +0.137 A ATOM 11 N LIG 1 -0.708 -3.811 3.180 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 -1.235 -2.642 2.783 0.00 0.00 +0.220 A ATOM 13 N LIG 1 -2.487 -2.550 2.304 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 -4.571 -3.574 1.687 0.00 0.00 -0.298 N ATOM 15 H LIG 1 -4.775 -4.382 1.106 0.00 0.00 +0.154 HD BRANCH 14 23 ATOM 16 C LIG 1 -8.983 -0.626 -1.340 0.00 0.00 +0.186 A ATOM 17 C LIG 1 -8.765 0.744 -0.751 0.00 0.00 +0.294 A ATOM 18 O LIG 1 -9.418 1.680 -1.218 0.00 0.00 -0.264 OA ATOM 19 N LIG 1 -7.847 0.885 0.298 0.00 0.00 -0.303 N ATOM 20 C LIG 1 -6.993 -0.208 0.678 0.00 0.00 +0.053 A ATOM 21 C LIG 1 -7.184 -1.462 0.079 0.00 0.00 +0.004 A ATOM 22 C LIG 1 -6.374 -2.560 0.427 0.00 0.00 +0.033 A ATOM 23 C LIG 1 -5.330 -2.438 1.351 0.00 0.00 +0.033 A ATOM 24 C LIG 1 -5.152 -1.194 1.951 0.00 0.00 +0.025 A ATOM 25 C LIG 1 -5.959 -0.095 1.616 0.00 0.00 +0.028 A ATOM 26 C LIG 1 -8.228 -1.652 -0.923 0.00 0.00 +0.061 A BRANCH 19 27 ATOM 27 C LIG 1 -7.701 2.218 0.926 0.00 0.00 +0.085 C ATOM 28 C LIG 1 -9.028 2.798 1.439 0.00 0.00 +0.030 C ATOM 29 C LIG 1 -6.981 3.202 0.003 0.00 0.00 +0.030 C ENDBRANCH 19 27 BRANCH 16 30 ATOM 30 O LIG 1 -9.976 -0.696 -2.297 0.00 0.00 -0.477 OA BRANCH 30 31 ATOM 31 C LIG 1 -10.212 -1.929 -2.963 0.00 0.00 +0.324 C BRANCH 31 35 ATOM 32 C LIG 1 -12.725 -0.123 -5.178 0.00 0.00 +0.128 C ATOM 33 N LIG 1 -11.635 -0.458 -4.302 0.00 0.00 -0.316 N ATOM 34 H LIG 1 -11.278 0.248 -3.662 0.00 0.00 +0.148 HD ATOM 35 C LIG 1 -11.312 -1.767 -4.012 0.00 0.00 +0.250 C ATOM 36 O LIG 1 -11.834 -2.735 -4.560 0.00 0.00 -0.272 OA ENDBRANCH 31 35 ENDBRANCH 30 31 ENDBRANCH 16 30 ENDBRANCH 14 23 ENDBRANCH 7 14 ENDBRANCH 1 12 BRANCH 4 37 ATOM 37 O LIG 1 2.684 0.211 1.254 0.00 0.00 -0.373 OA BRANCH 37 38 ATOM 38 C LIG 1 2.973 1.175 0.232 0.00 0.00 +0.122 C ATOM 39 C LIG 1 3.693 2.382 0.842 0.00 0.00 +0.050 C ATOM 40 C LIG 1 4.551 3.087 -0.200 0.00 0.00 +0.107 C ATOM 41 N LIG 1 5.582 2.178 -0.717 0.00 0.00 -0.329 N ATOM 42 C LIG 1 5.306 0.735 -0.647 0.00 0.00 +0.107 C ATOM 43 C LIG 1 3.813 0.480 -0.845 0.00 0.00 +0.050 C BRANCH 41 44 ATOM 44 C LIG 1 6.653 2.663 -1.453 0.00 0.00 +0.043 A ATOM 45 C LIG 1 7.911 2.059 -1.554 0.00 0.00 +0.070 A ATOM 46 C LIG 1 8.525 0.885 -0.894 0.00 0.00 +0.256 C ATOM 47 N LIG 1 9.782 0.729 -1.419 0.00 0.00 -0.222 N ATOM 48 C LIG 1 10.103 1.757 -2.252 0.00 0.00 +0.255 C ATOM 49 O LIG 1 11.153 1.973 -2.828 0.00 0.00 -0.270 OA ATOM 50 O LIG 1 8.031 0.205 -0.014 0.00 0.00 -0.269 OA ATOM 51 C LIG 1 8.920 2.601 -2.352 0.00 0.00 +0.051 A ATOM 52 C LIG 1 8.777 3.764 -3.081 0.00 0.00 +0.014 A ATOM 53 C LIG 1 7.553 4.407 -2.990 0.00 0.00 +0.003 A ATOM 54 C LIG 1 6.522 3.866 -2.192 0.00 0.00 +0.024 A BRANCH 47 55 ATOM 55 C LIG 1 10.770 -0.230 -0.947 0.00 0.00 +0.171 C ATOM 56 C LIG 1 11.309 0.220 0.415 0.00 0.00 +0.240 C ATOM 57 O LIG 1 11.295 1.385 0.808 0.00 0.00 -0.273 OA ATOM 58 N LIG 1 11.904 -0.764 1.175 0.00 0.00 -0.255 N ATOM 59 H LIG 1 12.285 -0.466 2.062 0.00 0.00 +0.158 HD ATOM 60 C LIG 1 11.980 -2.108 0.906 0.00 0.00 +0.219 C ATOM 61 O LIG 1 12.544 -2.877 1.680 0.00 0.00 -0.275 OA ATOM 62 C LIG 1 11.403 -2.571 -0.411 0.00 0.00 +0.098 C ATOM 63 C LIG 1 10.266 -1.669 -0.867 0.00 0.00 +0.041 C ENDBRANCH 47 55 ENDBRANCH 41 44 ENDBRANCH 37 38 ENDBRANCH 4 37 TORSDOF 11