REMARK Name = BDB056671 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.158 0.387 1.156 0.00 0.00 +0.136 C ATOM 2 N LIG 1 -0.929 0.787 0.610 0.00 0.00 -0.230 N ATOM 3 C LIG 1 0.007 0.010 -0.069 0.00 0.00 +0.311 C ATOM 4 N LIG 1 1.198 0.674 -0.390 0.00 0.00 -0.285 N ATOM 5 C LIG 1 2.184 0.788 0.681 0.00 0.00 +0.111 C ATOM 6 C LIG 1 3.063 -0.459 0.786 0.00 0.00 +0.041 C ATOM 7 C LIG 1 3.699 -0.848 -0.557 0.00 0.00 +0.076 C ATOM 8 C LIG 1 2.651 -0.889 -1.675 0.00 0.00 +0.041 C ATOM 9 C LIG 1 1.780 0.364 -1.692 0.00 0.00 +0.111 C ATOM 10 O LIG 1 -0.163 -1.160 -0.401 0.00 0.00 -0.252 OA ATOM 11 C LIG 1 -0.862 2.228 0.778 0.00 0.00 +0.143 C ATOM 12 C LIG 1 -1.898 2.461 1.908 0.00 0.00 +0.162 C ATOM 13 N LIG 1 -2.803 1.275 1.861 0.00 0.00 -0.258 NA ENDROOT BRANCH 11 14 ATOM 14 C LIG 1 -1.112 2.960 -0.541 0.00 0.00 -0.024 A ATOM 15 C LIG 1 -2.328 2.846 -1.236 0.00 0.00 +0.007 A ATOM 16 C LIG 1 -2.532 3.527 -2.439 0.00 0.00 +0.020 A ATOM 17 C LIG 1 -1.518 4.320 -2.966 0.00 0.00 +0.041 A ATOM 18 CL LIG 1 -1.765 5.148 -4.452 0.00 0.00 -0.084 Cl ATOM 19 C LIG 1 -0.302 4.441 -2.300 0.00 0.00 +0.020 A ATOM 20 C LIG 1 -0.100 3.764 -1.094 0.00 0.00 +0.007 A ENDBRANCH 11 14 BRANCH 12 21 ATOM 21 C LIG 1 -2.607 3.801 1.941 0.00 0.00 -0.021 A ATOM 22 C LIG 1 -1.879 4.970 2.224 0.00 0.00 +0.007 A ATOM 23 C LIG 1 -2.513 6.216 2.248 0.00 0.00 +0.020 A ATOM 24 C LIG 1 -3.879 6.303 1.991 0.00 0.00 +0.041 A ATOM 25 CL LIG 1 -4.655 7.838 2.014 0.00 0.00 -0.084 Cl ATOM 26 C LIG 1 -4.618 5.156 1.719 0.00 0.00 +0.020 A ATOM 27 C LIG 1 -3.985 3.911 1.700 0.00 0.00 +0.007 A ENDBRANCH 12 21 BRANCH 1 29 ATOM 28 C LIG 1 -3.152 -1.434 -0.253 0.00 0.00 +0.131 A ATOM 29 C LIG 1 -2.692 -0.969 0.980 0.00 0.00 +0.057 A ATOM 30 C LIG 1 -2.779 -1.776 2.116 0.00 0.00 +0.015 A ATOM 31 C LIG 1 -3.303 -3.069 2.021 0.00 0.00 +0.005 A ATOM 32 C LIG 1 -3.770 -3.575 0.796 0.00 0.00 -0.038 A ATOM 33 C LIG 1 -3.701 -2.722 -0.329 0.00 0.00 +0.050 A BRANCH 32 34 ATOM 34 C LIG 1 -4.370 -4.987 0.660 0.00 0.00 -0.013 C ATOM 35 C LIG 1 -4.197 -5.861 1.923 0.00 0.00 +0.015 C ATOM 36 C LIG 1 -5.883 -4.868 0.381 0.00 0.00 +0.015 C ATOM 37 C LIG 1 -3.694 -5.750 -0.503 0.00 0.00 +0.015 C ENDBRANCH 32 34 BRANCH 28 38 ATOM 38 O LIG 1 -3.115 -0.587 -1.331 0.00 0.00 -0.492 OA BRANCH 38 40 ATOM 39 C LIG 1 -2.191 -0.123 -3.487 0.00 0.00 +0.048 C ATOM 40 C LIG 1 -2.670 -1.211 -2.542 0.00 0.00 +0.226 C ENDBRANCH 38 40 ENDBRANCH 28 38 ENDBRANCH 1 29 BRANCH 7 41 ATOM 41 N LIG 1 4.762 0.079 -0.932 0.00 0.00 -0.311 N ATOM 42 H LIG 1 4.563 1.072 -0.905 0.00 0.00 +0.149 HD BRANCH 41 43 ATOM 43 C LIG 1 6.019 -0.106 -0.395 0.00 0.00 +0.215 A ATOM 44 N LIG 1 6.780 0.993 -0.317 0.00 0.00 -0.222 NA ATOM 45 C LIG 1 8.043 0.833 0.146 0.00 0.00 +0.129 A ATOM 46 C LIG 1 8.574 -0.380 0.524 0.00 0.00 +0.075 A ATOM 47 C LIG 1 7.695 -1.432 0.458 0.00 0.00 +0.129 A ATOM 48 N LIG 1 6.427 -1.321 -0.002 0.00 0.00 -0.222 NA BRANCH 46 49 ATOM 49 C LIG 1 9.959 -0.460 1.018 0.00 0.00 +0.269 C ATOM 50 N LIG 1 10.714 -1.577 0.792 0.00 0.00 -0.193 N ATOM 51 H LIG 1 11.588 -1.669 1.306 0.00 0.00 +0.183 HD ATOM 52 O LIG 1 10.436 0.505 1.613 0.00 0.00 -0.268 OA BRANCH 50 53 ATOM 53 O LIG 1 10.220 -2.707 0.135 0.00 0.00 -0.295 OA ATOM 54 H LIG 1 10.684 -2.671 -0.725 0.00 0.00 +0.241 HD ENDBRANCH 50 53 ENDBRANCH 46 49 ENDBRANCH 41 43 ENDBRANCH 7 41 TORSDOF 10