REMARK Name = BDB049448 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 5.323 1.599 -2.563 0.00 0.00 -0.275 OA ATOM 2 C LIG 1 4.190 1.943 -2.224 0.00 0.00 +0.220 C ATOM 3 N LIG 1 3.212 1.052 -1.758 0.00 0.00 -0.268 N ATOM 4 C LIG 1 1.851 1.477 -1.523 0.00 0.00 +0.082 A ATOM 5 C LIG 1 1.469 2.745 -2.018 0.00 0.00 -0.020 A ATOM 6 C LIG 1 0.155 3.229 -1.866 0.00 0.00 +0.029 A ATOM 7 C LIG 1 -0.810 2.499 -1.178 0.00 0.00 +0.036 A ATOM 8 N LIG 1 -2.121 3.015 -1.095 0.00 0.00 -0.299 N ATOM 9 H LIG 1 -2.145 3.997 -0.801 0.00 0.00 +0.154 HD ATOM 10 C LIG 1 -3.266 2.325 -0.700 0.00 0.00 +0.130 A ATOM 11 N LIG 1 -4.216 3.022 0.071 0.00 0.00 -0.199 N ATOM 12 C LIG 1 -5.380 2.393 0.515 0.00 0.00 +0.178 A ATOM 13 N LIG 1 -5.622 1.066 0.287 0.00 0.00 -0.211 NA ATOM 14 C LIG 1 -4.746 0.388 -0.418 0.00 0.00 +0.127 A ATOM 15 N LIG 1 -4.905 -0.980 -0.557 0.00 0.00 -0.307 N ATOM 16 C LIG 1 -4.064 -1.859 -1.367 0.00 0.00 +0.138 C ATOM 17 C LIG 1 -4.279 -3.265 -0.797 0.00 0.00 +0.138 C ATOM 18 C LIG 1 -5.733 -3.199 -0.341 0.00 0.00 +0.058 C ATOM 19 O LIG 1 -3.445 -3.524 0.335 0.00 0.00 -0.371 OA ATOM 20 C LIG 1 -2.062 -3.702 0.037 0.00 0.00 +0.187 C ATOM 21 C LIG 1 -1.292 -2.900 1.040 0.00 0.00 -0.000 C ATOM 22 C LIG 1 -0.325 -1.991 0.822 0.00 0.00 +0.011 C ATOM 23 C LIG 1 0.228 -1.550 -0.501 0.00 0.00 +0.256 C ATOM 24 O LIG 1 1.165 -0.482 -0.281 0.00 0.00 -0.486 OA ATOM 25 C LIG 1 -5.885 -1.767 0.211 0.00 0.00 +0.103 C ATOM 26 C LIG 1 -6.088 3.363 1.190 0.00 0.00 +0.105 A ATOM 27 CL LIG 1 -7.588 3.224 1.966 0.00 0.00 -0.078 Cl ATOM 28 C LIG 1 -5.299 4.520 1.125 0.00 0.00 +0.157 A ATOM 29 N LIG 1 -4.157 4.333 0.459 0.00 0.00 -0.170 NA ATOM 30 C LIG 1 -3.554 1.058 -1.040 0.00 0.00 +0.087 A ATOM 31 C LIG 1 -0.426 1.260 -0.656 0.00 0.00 +0.070 A ATOM 32 C LIG 1 2.446 3.580 -2.797 0.00 0.00 +0.046 C ATOM 33 C LIG 1 0.861 0.725 -0.857 0.00 0.00 +0.144 A ATOM 34 C LIG 1 3.824 3.401 -2.215 0.00 0.00 +0.101 C ENDROOT BRANCH 3 35 ATOM 35 C LIG 1 3.638 -0.343 -1.638 0.00 0.00 +0.115 C BRANCH 35 36 ATOM 36 C LIG 1 4.604 -0.616 -0.471 0.00 0.00 +0.035 C BRANCH 36 37 ATOM 37 C LIG 1 3.971 -0.447 0.915 0.00 0.00 +0.086 C BRANCH 37 38 ATOM 38 N LIG 1 4.867 -0.615 2.067 0.00 0.00 -0.298 NA ATOM 39 C LIG 1 5.808 0.504 2.248 0.00 0.00 +0.112 C ATOM 40 C LIG 1 6.927 0.131 3.233 0.00 0.00 +0.175 C ATOM 41 O LIG 1 7.743 -0.957 2.773 0.00 0.00 -0.377 OA ATOM 42 C LIG 1 7.053 -1.841 1.879 0.00 0.00 +0.175 C ATOM 43 C LIG 1 5.542 -1.920 2.150 0.00 0.00 +0.112 C ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 3 35 BRANCH 25 44 ATOM 44 C LIG 1 -5.646 -1.715 1.734 0.00 0.00 +0.178 C BRANCH 44 45 ATOM 45 O LIG 1 -6.747 -2.305 2.431 0.00 0.00 -0.393 OA ATOM 46 H LIG 1 -7.472 -1.655 2.397 0.00 0.00 +0.209 HD ENDBRANCH 44 45 ENDBRANCH 25 44 TORSDOF 6