REMARK Name = BDB017858 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.013 -1.533 -0.471 0.00 0.00 -0.255 N ATOM 2 C LIG 1 -0.537 -0.378 0.269 0.00 0.00 +0.192 C ATOM 3 C LIG 1 0.721 0.240 0.854 0.00 0.00 +0.019 A ATOM 4 C LIG 1 1.824 -0.534 0.517 0.00 0.00 +0.045 A ATOM 5 C LIG 1 3.114 -0.222 0.914 0.00 0.00 +0.020 A ATOM 6 C LIG 1 3.317 0.937 1.679 0.00 0.00 -0.013 A ATOM 7 C LIG 1 2.182 1.724 2.023 0.00 0.00 +0.007 A ATOM 8 C LIG 1 0.887 1.383 1.616 0.00 0.00 +0.009 A ATOM 9 C LIG 1 1.361 -1.667 -0.287 0.00 0.00 +0.250 C ATOM 10 O LIG 1 2.089 -2.554 -0.691 0.00 0.00 -0.270 OA ENDROOT BRANCH 2 11 ATOM 11 C LIG 1 -1.498 -0.751 1.414 0.00 0.00 +0.007 A ATOM 12 C LIG 1 -2.799 -0.215 1.480 0.00 0.00 +0.010 A ATOM 13 C LIG 1 -3.661 -0.531 2.535 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -3.232 -1.382 3.549 0.00 0.00 +0.041 A ATOM 15 CL LIG 1 -4.294 -1.771 4.845 0.00 0.00 -0.084 Cl ATOM 16 C LIG 1 -1.949 -1.917 3.519 0.00 0.00 +0.020 A ATOM 17 C LIG 1 -1.087 -1.601 2.464 0.00 0.00 +0.010 A ENDBRANCH 2 11 BRANCH 1 19 ATOM 18 C LIG 1 -1.069 -3.780 -0.113 0.00 0.00 +0.033 C ATOM 19 C LIG 1 -0.780 -2.626 -1.085 0.00 0.00 +0.107 C BRANCH 19 20 ATOM 20 C LIG 1 -1.985 -2.207 -1.912 0.00 0.00 -0.027 A ATOM 21 C LIG 1 -3.282 -2.132 -1.383 0.00 0.00 +0.007 A ATOM 22 C LIG 1 -4.367 -1.772 -2.189 0.00 0.00 +0.020 A ATOM 23 C LIG 1 -4.167 -1.491 -3.537 0.00 0.00 +0.041 A ATOM 24 CL LIG 1 -5.502 -1.043 -4.525 0.00 0.00 -0.084 Cl ATOM 25 C LIG 1 -2.892 -1.566 -4.088 0.00 0.00 +0.020 A ATOM 26 C LIG 1 -1.809 -1.920 -3.279 0.00 0.00 +0.007 A ENDBRANCH 19 20 ENDBRANCH 1 19 BRANCH 6 27 ATOM 27 C LIG 1 4.705 1.383 2.158 0.00 0.00 +0.111 C ATOM 28 C LIG 1 4.809 1.240 3.683 0.00 0.00 +0.049 C BRANCH 27 29 ATOM 29 O LIG 1 4.840 2.784 1.847 0.00 0.00 -0.382 OA ATOM 30 H LIG 1 4.402 2.932 0.991 0.00 0.00 +0.211 HD ENDBRANCH 27 29 BRANCH 27 31 ATOM 31 C LIG 1 5.912 0.678 1.480 0.00 0.00 +0.195 C BRANCH 31 32 ATOM 32 O LIG 1 6.072 -0.677 1.891 0.00 0.00 -0.392 OA ATOM 33 H LIG 1 6.877 -1.012 1.458 0.00 0.00 +0.210 HD ENDBRANCH 31 32 ENDBRANCH 27 31 ENDBRANCH 6 27 BRANCH 2 34 ATOM 34 O LIG 1 -1.175 0.556 -0.608 0.00 0.00 -0.347 OA BRANCH 34 35 ATOM 35 C LIG 1 -0.412 1.059 -1.702 0.00 0.00 +0.172 C BRANCH 35 36 ATOM 36 C LIG 1 -1.081 2.325 -2.196 0.00 0.00 +0.017 C ATOM 37 C LIG 1 -1.203 2.531 -3.695 0.00 0.00 +0.012 C ATOM 38 C LIG 1 -2.425 2.203 -2.887 0.00 0.00 +0.012 C BRANCH 36 39 ATOM 39 C LIG 1 -0.844 3.533 -1.329 0.00 0.00 +0.165 C BRANCH 39 40 ATOM 40 O LIG 1 0.521 3.918 -1.434 0.00 0.00 -0.394 OA ATOM 41 H LIG 1 0.613 4.745 -0.931 0.00 0.00 +0.209 HD ENDBRANCH 39 40 ENDBRANCH 36 39 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 2 34 TORSDOF 12