REMARK Name = BDB046316 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.161 0.098 -1.173 0.00 0.00 +0.080 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -1.241 0.021 -2.639 0.00 0.00 -0.325 NA ATOM 3 H LIG 1 -2.056 -0.521 -2.920 0.00 0.00 +0.119 HD ATOM 4 H LIG 1 -1.421 0.971 -2.980 0.00 0.00 +0.119 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 -2.401 0.853 -0.599 0.00 0.00 +0.132 C BRANCH 5 6 ATOM 6 O LIG 1 -2.445 2.167 -1.180 0.00 0.00 -0.390 OA ATOM 7 H LIG 1 -3.145 2.668 -0.729 0.00 0.00 +0.210 HD ENDBRANCH 5 6 BRANCH 5 8 ATOM 8 C LIG 1 -3.762 0.183 -0.860 0.00 0.00 +0.046 C BRANCH 8 9 ATOM 9 C LIG 1 -3.910 -1.262 -0.345 0.00 0.00 +0.080 C BRANCH 9 10 ATOM 10 C LIG 1 -5.237 -1.863 -0.823 0.00 0.00 +0.216 C ATOM 11 N LIG 1 -6.378 -1.223 -0.403 0.00 0.00 -0.315 N ATOM 12 H LIG 1 -6.291 -0.274 -0.067 0.00 0.00 +0.149 HD ATOM 13 O LIG 1 -5.259 -2.870 -1.527 0.00 0.00 -0.276 OA BRANCH 11 14 ATOM 14 C LIG 1 -7.684 -1.609 -0.913 0.00 0.00 +0.109 C BRANCH 14 15 ATOM 15 C LIG 1 -8.826 -1.206 0.026 0.00 0.00 +0.055 C BRANCH 15 16 ATOM 16 C LIG 1 -8.920 0.286 0.267 0.00 0.00 -0.028 A ATOM 17 C LIG 1 -9.471 1.177 -0.669 0.00 0.00 +0.044 A ATOM 18 CL LIG 1 -10.134 0.634 -2.168 0.00 0.00 -0.083 Cl ATOM 19 C LIG 1 -9.507 2.550 -0.407 0.00 0.00 +0.020 A ATOM 20 C LIG 1 -8.998 3.052 0.791 0.00 0.00 +0.001 A ATOM 21 C LIG 1 -8.455 2.181 1.731 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -8.418 0.809 1.472 0.00 0.00 +0.005 A ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 11 14 ENDBRANCH 9 10 BRANCH 9 23 ATOM 23 C LIG 1 -3.651 -1.449 1.173 0.00 0.00 -0.005 C ATOM 24 C LIG 1 -4.520 -0.594 2.098 0.00 0.00 +0.008 C ATOM 25 C LIG 1 -3.752 -2.923 1.584 0.00 0.00 +0.008 C ENDBRANCH 9 23 ENDBRANCH 8 9 ENDBRANCH 5 8 ENDBRANCH 1 5 BRANCH 1 26 ATOM 26 C LIG 1 0.144 0.824 -0.764 0.00 0.00 +0.025 C BRANCH 26 27 ATOM 27 C LIG 1 1.434 -0.054 -0.707 0.00 0.00 -0.003 C BRANCH 27 28 ATOM 28 C LIG 1 1.805 -0.719 -2.068 0.00 0.00 -0.014 C ATOM 29 C LIG 1 2.868 -1.816 -1.940 0.00 0.00 +0.007 C ATOM 30 C LIG 1 2.225 0.274 -3.155 0.00 0.00 +0.007 C ENDBRANCH 27 28 BRANCH 27 31 ATOM 31 C LIG 1 2.558 0.827 -0.085 0.00 0.00 +0.039 C BRANCH 31 36 ATOM 32 C LIG 1 6.163 -0.252 0.584 0.00 0.00 +0.162 A ATOM 33 C LIG 1 5.986 -1.200 1.611 0.00 0.00 +0.162 A ATOM 34 C LIG 1 4.697 -1.482 2.074 0.00 0.00 +0.049 A ATOM 35 C LIG 1 3.589 -0.834 1.523 0.00 0.00 +0.007 A ATOM 36 C LIG 1 3.748 0.101 0.496 0.00 0.00 -0.043 A ATOM 37 C LIG 1 5.045 0.397 0.045 0.00 0.00 +0.053 A BRANCH 33 38 ATOM 38 O LIG 1 7.129 -1.783 2.100 0.00 0.00 -0.491 OA ATOM 39 C LIG 1 6.979 -2.833 3.045 0.00 0.00 +0.277 C ENDBRANCH 33 38 BRANCH 32 40 ATOM 40 O LIG 1 7.460 -0.027 0.198 0.00 0.00 -0.488 OA BRANCH 40 41 ATOM 41 C LIG 1 7.729 0.785 -0.944 0.00 0.00 +0.231 C BRANCH 41 42 ATOM 42 C LIG 1 7.886 2.255 -0.551 0.00 0.00 +0.069 C BRANCH 42 43 ATOM 43 C LIG 1 9.078 2.477 0.374 0.00 0.00 +0.163 C BRANCH 43 45 ATOM 44 C LIG 1 11.428 2.360 0.475 0.00 0.00 +0.193 C ATOM 45 O LIG 1 10.282 2.251 -0.359 0.00 0.00 -0.383 OA ENDBRANCH 43 45 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 32 40 ENDBRANCH 31 36 ENDBRANCH 27 31 ENDBRANCH 26 27 ENDBRANCH 1 26 TORSDOF 21