REMARK Name = BDB038138 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.774 1.794 -1.333 0.00 0.00 -0.297 N ATOM 2 C LIG 1 2.137 1.096 -0.095 0.00 0.00 +0.123 C ATOM 3 C LIG 1 1.294 1.606 1.097 0.00 0.00 +0.103 C ATOM 4 N LIG 1 -0.170 1.631 0.874 0.00 0.00 -0.296 NA ATOM 5 C LIG 1 -0.432 2.387 -0.364 0.00 0.00 +0.103 C ATOM 6 C LIG 1 0.338 1.903 -1.614 0.00 0.00 +0.123 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 4.652 0.855 -3.269 0.00 0.00 +0.147 A ATOM 8 C LIG 1 4.227 1.095 -4.567 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 5.226 0.876 -5.949 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 2.934 1.536 -4.703 0.00 0.00 +0.137 A ATOM 11 N LIG 1 2.107 1.751 -3.663 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 2.578 1.508 -2.430 0.00 0.00 +0.220 A ATOM 13 N LIG 1 3.821 1.043 -2.219 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 5.974 0.387 -3.045 0.00 0.00 -0.298 N ATOM 15 H LIG 1 6.626 0.906 -3.625 0.00 0.00 +0.154 HD BRANCH 14 24 ATOM 16 C LIG 1 10.502 -0.428 0.999 0.00 0.00 +0.186 A ATOM 17 C LIG 1 9.734 -1.284 1.977 0.00 0.00 +0.293 A ATOM 18 O LIG 1 10.316 -1.710 2.976 0.00 0.00 -0.264 OA ATOM 19 N LIG 1 8.395 -1.552 1.702 0.00 0.00 -0.308 N ATOM 20 C LIG 1 7.650 -2.370 2.645 0.00 0.00 +0.152 C ATOM 21 C LIG 1 7.755 -1.070 0.524 0.00 0.00 +0.052 A ATOM 22 C LIG 1 8.491 -0.305 -0.388 0.00 0.00 +0.004 A ATOM 23 C LIG 1 7.889 0.169 -1.566 0.00 0.00 +0.033 A ATOM 24 C LIG 1 6.540 -0.084 -1.845 0.00 0.00 +0.033 A ATOM 25 C LIG 1 5.816 -0.849 -0.929 0.00 0.00 +0.025 A ATOM 26 C LIG 1 6.412 -1.338 0.239 0.00 0.00 +0.028 A ATOM 27 C LIG 1 9.891 0.013 -0.112 0.00 0.00 +0.061 A BRANCH 16 28 ATOM 28 O LIG 1 11.811 -0.170 1.355 0.00 0.00 -0.477 OA BRANCH 28 29 ATOM 29 C LIG 1 12.610 0.641 0.503 0.00 0.00 +0.324 C BRANCH 29 33 ATOM 30 C LIG 1 15.518 0.112 2.902 0.00 0.00 +0.128 C ATOM 31 N LIG 1 14.310 -0.023 2.131 0.00 0.00 -0.316 N ATOM 32 H LIG 1 13.535 -0.554 2.520 0.00 0.00 +0.148 HD ATOM 33 C LIG 1 14.000 0.846 1.107 0.00 0.00 +0.250 C ATOM 34 O LIG 1 14.771 1.703 0.681 0.00 0.00 -0.272 OA ENDBRANCH 29 33 ENDBRANCH 28 29 ENDBRANCH 16 28 ENDBRANCH 14 24 ENDBRANCH 7 14 ENDBRANCH 1 12 BRANCH 4 35 ATOM 35 C LIG 1 -0.757 0.278 0.933 0.00 0.00 +0.125 C BRANCH 35 36 ATOM 36 C LIG 1 -2.315 0.173 0.947 0.00 0.00 +0.127 C ATOM 37 C LIG 1 -2.757 -1.078 1.716 0.00 0.00 +0.060 C ATOM 38 C LIG 1 -4.280 -1.178 1.722 0.00 0.00 +0.108 C ATOM 39 N LIG 1 -4.833 -1.127 0.359 0.00 0.00 -0.330 N ATOM 40 C LIG 1 -3.876 -0.946 -0.736 0.00 0.00 +0.108 C ATOM 41 C LIG 1 -2.937 0.225 -0.459 0.00 0.00 +0.060 C ATOM 42 F LIG 1 -2.805 1.246 1.653 0.00 0.00 -0.240 F BRANCH 39 43 ATOM 43 C LIG 1 -6.046 -0.458 0.153 0.00 0.00 +0.033 A ATOM 44 C LIG 1 -6.963 -0.995 -0.766 0.00 0.00 +0.069 A ATOM 45 C LIG 1 -8.157 -0.335 -1.071 0.00 0.00 +0.134 A ATOM 46 C LIG 1 -8.483 0.854 -0.414 0.00 0.00 +0.078 A ATOM 47 C LIG 1 -7.582 1.411 0.495 0.00 0.00 +0.018 A ATOM 48 C LIG 1 -6.375 0.756 0.774 0.00 0.00 +0.024 A BRANCH 46 49 ATOM 49 C LIG 1 -9.698 1.619 -0.751 0.00 0.00 +0.248 C ATOM 50 N LIG 1 -10.938 1.087 -0.512 0.00 0.00 -0.300 N ATOM 51 H LIG 1 -11.697 1.658 -0.872 0.00 0.00 +0.150 HD ATOM 52 O LIG 1 -9.582 2.742 -1.234 0.00 0.00 -0.270 OA BRANCH 50 53 ATOM 53 C LIG 1 -11.289 -0.119 0.228 0.00 0.00 +0.160 C ATOM 54 C LIG 1 -12.563 -0.746 -0.356 0.00 0.00 +0.240 C ATOM 55 O LIG 1 -12.987 -0.513 -1.488 0.00 0.00 -0.273 OA ATOM 56 N LIG 1 -13.210 -1.645 0.459 0.00 0.00 -0.255 N ATOM 57 H LIG 1 -14.068 -2.016 0.070 0.00 0.00 +0.158 HD ATOM 58 C LIG 1 -13.135 -1.682 1.829 0.00 0.00 +0.219 C ATOM 59 O LIG 1 -14.018 -2.209 2.500 0.00 0.00 -0.275 OA ATOM 60 C LIG 1 -11.904 -1.062 2.445 0.00 0.00 +0.098 C ATOM 61 C LIG 1 -11.509 0.203 1.704 0.00 0.00 +0.041 C ENDBRANCH 50 53 ENDBRANCH 46 49 BRANCH 45 62 ATOM 62 O LIG 1 -9.019 -0.887 -1.981 0.00 0.00 -0.494 OA ATOM 63 C LIG 1 -8.531 -0.701 -3.311 0.00 0.00 +0.277 C ENDBRANCH 45 62 ENDBRANCH 39 43 ENDBRANCH 35 36 ENDBRANCH 4 35 TORSDOF 12