REMARK Name = BDB037977 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.866 -2.186 -1.475 0.00 0.00 -0.300 N ATOM 2 C LIG 1 -2.883 -1.015 -0.608 0.00 0.00 +0.108 C ATOM 3 C LIG 1 -2.035 0.111 -1.218 0.00 0.00 +0.024 C ATOM 4 C LIG 1 -0.906 -0.395 -2.134 0.00 0.00 +0.006 C ATOM 5 C LIG 1 -0.432 -1.771 -1.665 0.00 0.00 +0.024 C ATOM 6 C LIG 1 -1.565 -2.797 -1.751 0.00 0.00 +0.108 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 -6.153 -3.485 -0.806 0.00 0.00 +0.147 A ATOM 8 C LIG 1 -6.024 -4.814 -1.185 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 -7.309 -5.955 -1.085 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 -4.791 -5.191 -1.651 0.00 0.00 +0.137 A ATOM 11 N LIG 1 -3.744 -4.351 -1.748 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 -3.924 -3.078 -1.354 0.00 0.00 +0.220 A ATOM 13 N LIG 1 -5.106 -2.635 -0.890 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 -7.423 -3.019 -0.378 0.00 0.00 -0.298 N ATOM 15 H LIG 1 -7.906 -3.729 0.164 0.00 0.00 +0.154 HD BRANCH 14 24 ATOM 16 C LIG 1 -11.502 1.071 1.633 0.00 0.00 +0.186 A ATOM 17 C LIG 1 -10.882 2.297 1.002 0.00 0.00 +0.293 A ATOM 18 O LIG 1 -11.441 3.387 1.143 0.00 0.00 -0.264 OA ATOM 19 N LIG 1 -9.700 2.134 0.283 0.00 0.00 -0.308 N ATOM 20 C LIG 1 -9.100 3.310 -0.327 0.00 0.00 +0.152 C ATOM 21 C LIG 1 -9.081 0.861 0.122 0.00 0.00 +0.052 A ATOM 22 C LIG 1 -9.676 -0.264 0.700 0.00 0.00 +0.004 A ATOM 23 C LIG 1 -9.098 -1.535 0.537 0.00 0.00 +0.033 A ATOM 24 C LIG 1 -7.912 -1.716 -0.189 0.00 0.00 +0.033 A ATOM 25 C LIG 1 -7.332 -0.584 -0.765 0.00 0.00 +0.025 A ATOM 26 C LIG 1 -7.900 0.688 -0.608 0.00 0.00 +0.028 A ATOM 27 C LIG 1 -10.910 -0.124 1.470 0.00 0.00 +0.061 A BRANCH 16 28 ATOM 28 O LIG 1 -12.666 1.302 2.345 0.00 0.00 -0.479 OA BRANCH 28 29 ATOM 29 C LIG 1 -13.326 0.201 2.945 0.00 0.00 +0.303 C BRANCH 29 31 ATOM 30 C LIG 1 -15.445 1.687 2.984 0.00 0.00 +0.089 C ATOM 31 C LIG 1 -14.568 0.678 3.679 0.00 0.00 +0.167 C ATOM 32 O LIG 1 -14.895 0.192 4.766 0.00 0.00 -0.294 OA ENDBRANCH 29 31 ENDBRANCH 28 29 ENDBRANCH 16 28 ENDBRANCH 14 24 ENDBRANCH 7 14 ENDBRANCH 1 12 BRANCH 4 33 ATOM 33 C LIG 1 0.222 0.641 -2.311 0.00 0.00 +0.088 C BRANCH 33 34 ATOM 34 N LIG 1 0.969 0.958 -1.085 0.00 0.00 -0.301 NA ATOM 35 C LIG 1 2.122 0.039 -0.893 0.00 0.00 +0.089 C ATOM 36 C LIG 1 2.986 1.273 -0.564 0.00 0.00 +0.023 C ATOM 37 C LIG 1 1.931 2.059 -1.363 0.00 0.00 +0.089 C BRANCH 36 38 ATOM 38 C LIG 1 4.330 1.220 -1.302 0.00 0.00 +0.029 C ATOM 39 C LIG 1 5.216 2.440 -1.000 0.00 0.00 +0.110 C ATOM 40 N LIG 1 6.284 1.497 -0.846 0.00 0.00 -0.329 N ATOM 41 C LIG 1 5.389 0.425 -0.523 0.00 0.00 +0.110 C BRANCH 40 42 ATOM 42 C LIG 1 7.611 1.709 -0.432 0.00 0.00 +0.030 A ATOM 43 C LIG 1 8.387 0.642 0.048 0.00 0.00 +0.037 A ATOM 44 C LIG 1 9.706 0.895 0.378 0.00 0.00 +0.051 A ATOM 45 C LIG 1 10.752 -0.009 0.851 0.00 0.00 +0.255 C ATOM 46 N LIG 1 11.883 0.747 1.014 0.00 0.00 -0.222 N ATOM 47 C LIG 1 11.677 2.043 0.626 0.00 0.00 +0.254 C ATOM 48 O LIG 1 12.472 2.963 0.583 0.00 0.00 -0.270 OA ATOM 49 O LIG 1 10.598 -1.204 1.020 0.00 0.00 -0.270 OA ATOM 50 C LIG 1 10.270 2.148 0.245 0.00 0.00 +0.050 A ATOM 51 C LIG 1 9.544 3.225 -0.215 0.00 0.00 +0.015 A ATOM 52 C LIG 1 8.204 2.992 -0.554 0.00 0.00 +0.024 A BRANCH 46 53 ATOM 53 C LIG 1 13.210 0.212 1.283 0.00 0.00 +0.171 C ATOM 54 C LIG 1 13.727 -0.495 0.024 0.00 0.00 +0.240 C ATOM 55 O LIG 1 13.322 -0.254 -1.112 0.00 0.00 -0.273 OA ATOM 56 N LIG 1 14.748 -1.400 0.220 0.00 0.00 -0.255 N ATOM 57 H LIG 1 15.075 -1.878 -0.612 0.00 0.00 +0.158 HD ATOM 58 C LIG 1 15.225 -1.879 1.414 0.00 0.00 +0.219 C ATOM 59 O LIG 1 16.058 -2.781 1.449 0.00 0.00 -0.275 OA ATOM 60 C LIG 1 14.716 -1.200 2.666 0.00 0.00 +0.098 C ATOM 61 C LIG 1 13.280 -0.725 2.486 0.00 0.00 +0.041 C ENDBRANCH 46 53 ENDBRANCH 40 42 ENDBRANCH 36 38 ENDBRANCH 33 34 ENDBRANCH 4 33 TORSDOF 11