REMARK Name = BDB011342 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.491 -0.868 0.918 0.00 0.00 +0.054 A ATOM 2 N LIG 1 0.413 -1.096 0.059 0.00 0.00 -0.339 N ATOM 3 C LIG 1 -0.634 -0.359 0.532 0.00 0.00 +0.057 A ATOM 4 C LIG 1 -2.042 -0.100 0.147 0.00 0.00 +0.159 C ATOM 5 N LIG 1 -2.465 0.798 1.272 0.00 0.00 -0.253 N ATOM 6 C LIG 1 -1.392 1.026 2.189 0.00 0.00 +0.254 C ATOM 7 O LIG 1 -1.365 1.687 3.213 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -0.277 0.279 1.679 0.00 0.00 +0.061 A ATOM 9 C LIG 1 1.057 -0.018 1.940 0.00 0.00 +0.041 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.765 1.286 1.439 0.00 0.00 +0.055 A ATOM 11 C LIG 1 -4.083 2.252 2.324 0.00 0.00 +0.112 A ATOM 12 N LIG 1 -5.370 2.753 2.470 0.00 0.00 -0.315 N ATOM 13 C LIG 1 -5.588 3.812 3.446 0.00 0.00 +0.152 C ATOM 14 C LIG 1 -6.444 2.309 1.697 0.00 0.00 +0.270 A ATOM 15 O LIG 1 -7.584 2.758 1.785 0.00 0.00 -0.266 OA ATOM 16 C LIG 1 -6.109 1.214 0.734 0.00 0.00 +0.107 A ATOM 17 CL LIG 1 -7.377 0.549 -0.224 0.00 0.00 -0.078 Cl ATOM 18 C LIG 1 -4.855 0.751 0.637 0.00 0.00 +0.050 A ENDBRANCH 5 10 BRANCH 4 19 ATOM 19 C LIG 1 -2.205 0.483 -1.257 0.00 0.00 -0.018 A ATOM 20 C LIG 1 -1.732 1.750 -1.680 0.00 0.00 -0.044 A ATOM 21 C LIG 1 -0.995 2.708 -0.781 0.00 0.00 +0.044 C ATOM 22 C LIG 1 -1.946 2.156 -3.013 0.00 0.00 +0.023 A ATOM 23 C LIG 1 -2.607 1.333 -3.921 0.00 0.00 +0.041 A ATOM 24 CL LIG 1 -2.844 1.857 -5.541 0.00 0.00 -0.084 Cl ATOM 25 C LIG 1 -3.070 0.088 -3.523 0.00 0.00 +0.020 A ATOM 26 C LIG 1 -2.868 -0.331 -2.207 0.00 0.00 +0.007 A ENDBRANCH 4 19 BRANCH 1 29 ATOM 27 C LIG 1 5.102 -1.191 -0.087 0.00 0.00 +0.038 A ATOM 28 C LIG 1 3.796 -0.699 0.051 0.00 0.00 +0.026 A ATOM 29 C LIG 1 2.837 -1.423 0.773 0.00 0.00 +0.041 A ATOM 30 C LIG 1 3.218 -2.617 1.407 0.00 0.00 +0.129 A ATOM 31 C LIG 1 4.516 -3.115 1.269 0.00 0.00 +0.047 A ATOM 32 C LIG 1 5.457 -2.398 0.530 0.00 0.00 +0.016 A BRANCH 27 36 ATOM 33 C LIG 1 6.637 1.028 -2.740 0.00 0.00 +0.128 C ATOM 34 N LIG 1 5.697 0.365 -1.870 0.00 0.00 -0.314 N ATOM 35 H LIG 1 4.747 0.265 -2.197 0.00 0.00 +0.149 HD ATOM 36 C LIG 1 6.145 -0.456 -0.855 0.00 0.00 +0.244 C ATOM 37 O LIG 1 7.331 -0.624 -0.594 0.00 0.00 -0.270 OA ENDBRANCH 27 36 BRANCH 30 38 ATOM 38 O LIG 1 2.289 -3.348 2.104 0.00 0.00 -0.494 OA ATOM 39 C LIG 1 2.522 -3.246 3.509 0.00 0.00 +0.277 C ENDBRANCH 30 38 ENDBRANCH 1 29 BRANCH 2 40 ATOM 40 C LIG 1 0.358 -1.929 -1.143 0.00 0.00 +0.081 C ATOM 41 C LIG 1 0.773 -3.384 -0.928 0.00 0.00 +0.030 C ATOM 42 C LIG 1 1.093 -1.296 -2.323 0.00 0.00 +0.030 C ENDBRANCH 2 40 TORSDOF 6