REMARK Name = BDB039462 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 4.968 -0.428 0.626 0.00 0.00 -0.282 N ATOM 2 C LIG 1 4.473 -0.902 -0.575 0.00 0.00 +0.248 C ATOM 3 O LIG 1 5.082 -1.391 -1.504 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 3.026 -0.668 -0.560 0.00 0.00 +0.043 A ATOM 5 C LIG 1 2.084 -1.010 -1.508 0.00 0.00 +0.014 A ATOM 6 C LIG 1 0.758 -0.658 -1.248 0.00 0.00 +0.012 A ATOM 7 C LIG 1 0.390 0.024 -0.057 0.00 0.00 +0.019 A ATOM 8 C LIG 1 1.391 0.356 0.881 0.00 0.00 +0.056 A ATOM 9 CL LIG 1 1.026 1.167 2.362 0.00 0.00 -0.083 Cl ATOM 10 C LIG 1 2.705 0.005 0.616 0.00 0.00 +0.001 A ATOM 11 C LIG 1 3.944 0.253 1.408 0.00 0.00 +0.146 C ENDROOT BRANCH 1 18 ATOM 12 O LIG 1 9.341 -1.271 -1.799 0.00 0.00 -0.275 OA ATOM 13 C LIG 1 8.458 -1.028 -0.980 0.00 0.00 +0.219 C ATOM 14 N LIG 1 8.067 0.264 -0.744 0.00 0.00 -0.255 N ATOM 15 H LIG 1 8.498 0.960 -1.335 0.00 0.00 +0.158 HD ATOM 16 C LIG 1 7.067 0.715 0.078 0.00 0.00 +0.240 C ATOM 17 O LIG 1 6.718 1.897 0.051 0.00 0.00 -0.273 OA ATOM 18 C LIG 1 6.381 -0.315 0.975 0.00 0.00 +0.163 C ATOM 19 C LIG 1 7.141 -1.635 1.082 0.00 0.00 +0.041 C ATOM 20 C LIG 1 7.747 -2.120 -0.222 0.00 0.00 +0.098 C ENDBRANCH 1 18 BRANCH 7 21 ATOM 21 C LIG 1 -1.020 0.372 0.149 0.00 0.00 +0.075 A ATOM 22 N LIG 1 -1.340 1.646 -0.170 0.00 0.00 -0.229 NA ATOM 23 C LIG 1 -2.641 1.945 0.014 0.00 0.00 +0.142 A ATOM 24 C LIG 1 -3.643 1.092 0.474 0.00 0.00 +0.023 A ATOM 25 C LIG 1 -4.850 1.850 0.495 0.00 0.00 +0.029 A ATOM 26 C LIG 1 -4.557 3.125 0.058 0.00 0.00 +0.089 A ATOM 27 C LIG 1 -3.287 -0.236 0.794 0.00 0.00 -0.021 A ATOM 28 N LIG 1 -3.216 3.167 -0.225 0.00 0.00 -0.324 N ATOM 29 C LIG 1 -1.933 -0.574 0.616 0.00 0.00 +0.034 A BRANCH 28 30 ATOM 30 C LIG 1 -2.458 4.334 -0.720 0.00 0.00 +0.140 C ATOM 31 C LIG 1 -3.125 5.056 -1.889 0.00 0.00 +0.187 C ATOM 32 O LIG 1 -3.508 6.166 -1.039 0.00 0.00 -0.376 OA ATOM 33 C LIG 1 -2.728 5.622 0.056 0.00 0.00 +0.187 C ENDBRANCH 28 30 BRANCH 27 34 ATOM 34 C LIG 1 -4.259 -1.278 1.297 0.00 0.00 +0.120 C BRANCH 34 35 ATOM 35 N LIG 1 -4.374 -2.423 0.389 0.00 0.00 -0.298 NA ATOM 36 C LIG 1 -5.190 -3.495 0.961 0.00 0.00 +0.085 C ATOM 37 C LIG 1 -5.462 -4.385 -0.240 0.00 0.00 +0.017 C ATOM 38 C LIG 1 -5.422 -3.448 -1.442 0.00 0.00 +0.017 C ATOM 39 C LIG 1 -5.034 -2.088 -0.876 0.00 0.00 +0.085 C ENDBRANCH 34 35 ENDBRANCH 27 34 ENDBRANCH 7 21 TORSDOF 5