REMARK Name = BDB030801 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.163 1.274 3.923 0.00 0.00 +0.152 C ATOM 2 N LIG 1 2.819 0.745 2.735 0.00 0.00 -0.308 N ATOM 3 C LIG 1 2.073 0.006 1.780 0.00 0.00 +0.054 A ATOM 4 C LIG 1 2.707 -0.466 0.621 0.00 0.00 +0.025 A ATOM 5 C LIG 1 1.903 -1.072 -0.375 0.00 0.00 +0.035 A ATOM 6 C LIG 1 0.519 -1.264 -0.227 0.00 0.00 +0.033 A ATOM 7 C LIG 1 -0.058 -0.872 0.975 0.00 0.00 +0.025 A ATOM 8 C LIG 1 4.183 -0.295 0.447 0.00 0.00 +0.085 A ATOM 9 N LIG 1 4.773 -0.998 -0.603 0.00 0.00 -0.332 N ATOM 10 H LIG 1 4.232 -1.786 -0.943 0.00 0.00 +0.147 HD ATOM 11 C LIG 1 5.647 -0.416 -1.632 0.00 0.00 +0.146 C ATOM 12 C LIG 1 6.641 0.632 -1.101 0.00 0.00 +0.300 C ATOM 13 C LIG 1 7.086 0.282 0.311 0.00 0.00 +0.306 C ATOM 14 O LIG 1 6.214 0.747 1.335 0.00 0.00 -0.479 OA ATOM 15 F LIG 1 7.738 0.646 -1.915 0.00 0.00 -0.200 F ATOM 16 F LIG 1 6.144 1.895 -1.123 0.00 0.00 -0.200 F ATOM 17 C LIG 1 4.859 0.469 1.340 0.00 0.00 +0.207 A ATOM 18 C LIG 1 0.700 -0.229 1.956 0.00 0.00 +0.028 A ATOM 19 C LIG 1 4.148 1.074 2.526 0.00 0.00 +0.295 A ATOM 20 O LIG 1 4.776 1.810 3.291 0.00 0.00 -0.264 OA ENDROOT BRANCH 11 21 ATOM 21 C LIG 1 4.792 -0.044 -2.825 0.00 0.00 +0.015 C ATOM 22 C LIG 1 5.086 1.117 -3.744 0.00 0.00 +0.006 C ATOM 23 C LIG 1 3.890 1.166 -2.831 0.00 0.00 +0.006 C ENDBRANCH 11 21 BRANCH 6 24 ATOM 24 N LIG 1 -0.198 -1.919 -1.247 0.00 0.00 -0.298 N ATOM 25 H LIG 1 0.345 -2.053 -2.094 0.00 0.00 +0.154 HD BRANCH 24 26 ATOM 26 C LIG 1 -1.579 -1.848 -1.573 0.00 0.00 +0.147 A ATOM 27 C LIG 1 -2.089 -2.724 -2.520 0.00 0.00 +0.099 A ATOM 28 CL LIG 1 -1.124 -3.870 -3.365 0.00 0.00 -0.078 Cl ATOM 29 C LIG 1 -3.433 -2.624 -2.772 0.00 0.00 +0.137 A ATOM 30 N LIG 1 -4.241 -1.736 -2.160 0.00 0.00 -0.221 NA ATOM 31 C LIG 1 -3.689 -0.910 -1.258 0.00 0.00 +0.220 A ATOM 32 N LIG 1 -2.382 -0.959 -0.949 0.00 0.00 -0.198 NA BRANCH 31 33 ATOM 33 N LIG 1 -4.494 0.049 -0.651 0.00 0.00 -0.289 N ATOM 34 C LIG 1 -3.992 0.615 0.617 0.00 0.00 +0.105 C ATOM 35 C LIG 1 -4.643 1.998 0.787 0.00 0.00 +0.056 C ATOM 36 C LIG 1 -6.165 1.997 0.674 0.00 0.00 +0.118 C ATOM 37 C LIG 1 -6.704 1.043 -0.397 0.00 0.00 +0.056 C ATOM 38 C LIG 1 -4.288 -0.363 1.782 0.00 0.00 +0.182 C ATOM 39 O LIG 1 -5.661 -0.771 1.867 0.00 0.00 -0.376 OA ATOM 40 C LIG 1 -6.155 -1.264 0.618 0.00 0.00 +0.182 C ATOM 41 C LIG 1 -5.928 -0.279 -0.553 0.00 0.00 +0.105 C BRANCH 36 42 ATOM 42 O LIG 1 -6.732 1.742 1.956 0.00 0.00 -0.392 OA ATOM 43 H LIG 1 -7.695 1.653 1.857 0.00 0.00 +0.210 HD ENDBRANCH 36 42 ENDBRANCH 31 33 ENDBRANCH 24 26 ENDBRANCH 6 24 TORSDOF 5