REMARK Name = BDB056677 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.282 0.435 -0.085 0.00 0.00 +0.136 C ATOM 2 N LIG 1 -1.980 0.907 0.024 0.00 0.00 -0.230 N ATOM 3 C LIG 1 -0.993 0.399 0.847 0.00 0.00 +0.311 C ATOM 4 N LIG 1 0.299 0.383 0.344 0.00 0.00 -0.283 N ATOM 5 C LIG 1 1.375 0.086 1.292 0.00 0.00 +0.124 C ATOM 6 C LIG 1 2.768 0.134 0.637 0.00 0.00 +0.103 C ATOM 7 N LIG 1 2.929 -0.748 -0.545 0.00 0.00 -0.299 NA ATOM 8 C LIG 1 1.625 -1.083 -1.158 0.00 0.00 +0.103 C ATOM 9 C LIG 1 0.596 0.057 -1.054 0.00 0.00 +0.124 C ATOM 10 O LIG 1 -1.232 0.090 2.017 0.00 0.00 -0.252 OA ATOM 11 C LIG 1 -1.867 2.109 -0.775 0.00 0.00 +0.143 C ATOM 12 C LIG 1 -3.304 2.275 -1.353 0.00 0.00 +0.162 C ATOM 13 N LIG 1 -4.101 1.131 -0.812 0.00 0.00 -0.258 NA ENDROOT BRANCH 11 14 ATOM 14 C LIG 1 -1.290 3.300 -0.023 0.00 0.00 -0.024 A ATOM 15 C LIG 1 -1.653 3.589 1.304 0.00 0.00 +0.007 A ATOM 16 C LIG 1 -1.123 4.700 1.965 0.00 0.00 +0.020 A ATOM 17 C LIG 1 -0.225 5.534 1.305 0.00 0.00 +0.041 A ATOM 18 CL LIG 1 0.426 6.904 2.116 0.00 0.00 -0.084 Cl ATOM 19 C LIG 1 0.151 5.265 -0.008 0.00 0.00 +0.020 A ATOM 20 C LIG 1 -0.379 4.154 -0.669 0.00 0.00 +0.007 A ENDBRANCH 11 14 BRANCH 12 21 ATOM 21 C LIG 1 -3.997 3.612 -1.148 0.00 0.00 -0.021 A ATOM 22 C LIG 1 -3.743 4.675 -2.033 0.00 0.00 +0.007 A ATOM 23 C LIG 1 -4.342 5.922 -1.837 0.00 0.00 +0.020 A ATOM 24 C LIG 1 -5.202 6.116 -0.758 0.00 0.00 +0.041 A ATOM 25 CL LIG 1 -5.934 7.654 -0.513 0.00 0.00 -0.084 Cl ATOM 26 C LIG 1 -5.471 5.074 0.125 0.00 0.00 +0.020 A ATOM 27 C LIG 1 -4.872 3.828 -0.070 0.00 0.00 +0.007 A ENDBRANCH 12 21 BRANCH 1 29 ATOM 28 C LIG 1 -3.105 -2.031 0.326 0.00 0.00 +0.131 A ATOM 29 C LIG 1 -3.706 -0.801 0.590 0.00 0.00 +0.057 A ATOM 30 C LIG 1 -4.780 -0.731 1.478 0.00 0.00 +0.015 A ATOM 31 C LIG 1 -5.211 -1.880 2.151 0.00 0.00 +0.005 A ATOM 32 C LIG 1 -4.574 -3.118 1.964 0.00 0.00 -0.038 A ATOM 33 C LIG 1 -3.509 -3.167 1.038 0.00 0.00 +0.050 A BRANCH 32 34 ATOM 34 C LIG 1 -4.992 -4.391 2.721 0.00 0.00 -0.013 C ATOM 35 C LIG 1 -5.420 -5.481 1.714 0.00 0.00 +0.015 C ATOM 36 C LIG 1 -6.174 -4.179 3.695 0.00 0.00 +0.015 C ATOM 37 C LIG 1 -3.801 -4.908 3.558 0.00 0.00 +0.015 C ENDBRANCH 32 34 BRANCH 28 38 ATOM 38 O LIG 1 -2.090 -2.119 -0.592 0.00 0.00 -0.492 OA BRANCH 38 40 ATOM 39 C LIG 1 -2.788 -2.014 -2.898 0.00 0.00 +0.048 C ATOM 40 C LIG 1 -2.443 -2.919 -1.728 0.00 0.00 +0.226 C ENDBRANCH 38 40 ENDBRANCH 28 38 ENDBRANCH 1 29 BRANCH 7 41 ATOM 41 C LIG 1 3.684 -1.973 -0.247 0.00 0.00 +0.084 C BRANCH 41 42 ATOM 42 C LIG 1 5.189 -1.737 -0.051 0.00 0.00 +0.015 C BRANCH 42 43 ATOM 43 C LIG 1 5.871 -1.161 -1.296 0.00 0.00 +0.001 C BRANCH 43 44 ATOM 44 C LIG 1 7.381 -1.029 -1.089 0.00 0.00 +0.001 C BRANCH 44 45 ATOM 45 C LIG 1 8.075 -0.503 -2.350 0.00 0.00 +0.009 C BRANCH 45 46 ATOM 46 C LIG 1 9.590 -0.402 -2.178 0.00 0.00 +0.098 C BRANCH 46 47 ATOM 47 C LIG 1 10.019 0.754 -1.296 0.00 0.00 +0.235 C ATOM 48 N LIG 1 11.354 0.713 -0.955 0.00 0.00 -0.197 N ATOM 49 H LIG 1 11.864 -0.163 -0.919 0.00 0.00 +0.182 HD ATOM 50 O LIG 1 9.284 1.668 -0.930 0.00 0.00 -0.274 OA BRANCH 48 51 ATOM 51 O LIG 1 11.754 1.698 -0.019 0.00 0.00 -0.295 OA ATOM 52 H LIG 1 10.936 2.234 0.085 0.00 0.00 +0.241 HD ENDBRANCH 48 51 ENDBRANCH 46 47 ENDBRANCH 45 46 ENDBRANCH 44 45 ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 7 41 TORSDOF 14