REMARK Name = BDB019219 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.762 -0.867 -0.711 0.00 0.00 -0.275 NA ATOM 2 C LIG 1 -2.529 -2.326 -0.781 0.00 0.00 +0.136 C ATOM 3 C LIG 1 -3.256 -3.185 0.232 0.00 0.00 +0.004 A ATOM 4 C LIG 1 -4.171 -4.011 -0.426 0.00 0.00 +0.040 A ATOM 5 C LIG 1 -4.976 -4.912 0.238 0.00 0.00 +0.043 A ATOM 6 C LIG 1 -4.841 -4.980 1.625 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -3.923 -4.164 2.308 0.00 0.00 +0.020 A ATOM 8 CL LIG 1 -5.817 -6.083 2.516 0.00 0.00 -0.083 Cl ATOM 9 N LIG 1 -4.130 -3.787 -1.793 0.00 0.00 -0.283 N ATOM 10 H LIG 1 -4.692 -4.257 -2.488 0.00 0.00 +0.155 HD ATOM 11 C LIG 1 -3.119 -3.257 1.611 0.00 0.00 +0.009 A ATOM 12 C LIG 1 -3.190 -2.817 -2.123 0.00 0.00 +0.243 C ATOM 13 O LIG 1 -2.951 -2.425 -3.256 0.00 0.00 -0.273 OA ATOM 14 C LIG 1 -0.992 -2.525 -0.774 0.00 0.00 +0.082 C ATOM 15 C LIG 1 -0.472 -1.195 -1.328 0.00 0.00 +0.135 C ATOM 16 N LIG 1 0.749 -0.739 -0.699 0.00 0.00 -0.262 N ATOM 17 C LIG 1 0.570 0.140 0.318 0.00 0.00 +0.049 A ATOM 18 C LIG 1 1.827 0.423 0.750 0.00 0.00 +0.023 A ATOM 19 C LIG 1 2.725 -0.359 -0.092 0.00 0.00 +0.094 A ATOM 20 C LIG 1 4.111 -0.300 0.098 0.00 0.00 +0.043 A ATOM 21 C LIG 1 4.489 0.579 1.143 0.00 0.00 +0.042 A ATOM 22 C LIG 1 3.573 1.335 1.971 0.00 0.00 -0.038 A ATOM 23 C LIG 1 4.114 2.217 3.072 0.00 0.00 +0.044 C ATOM 24 C LIG 1 2.169 1.279 1.789 0.00 0.00 +0.016 A ATOM 25 C LIG 1 -0.862 0.407 0.534 0.00 0.00 +0.076 C ATOM 26 N LIG 1 2.005 -1.064 -0.993 0.00 0.00 -0.171 NA ATOM 27 C LIG 1 -1.491 -0.157 -0.788 0.00 0.00 +0.089 C ENDROOT BRANCH 14 28 ATOM 28 C LIG 1 -0.457 -3.795 -1.413 0.00 0.00 -0.003 A ATOM 29 C LIG 1 -0.276 -4.937 -0.615 0.00 0.00 +0.145 A ATOM 30 F LIG 1 -0.571 -4.870 0.693 0.00 0.00 -0.204 F ATOM 31 C LIG 1 0.199 -6.134 -1.152 0.00 0.00 +0.076 A ATOM 32 CL LIG 1 0.402 -7.523 -0.154 0.00 0.00 -0.081 Cl ATOM 33 C LIG 1 0.507 -6.215 -2.507 0.00 0.00 +0.023 A ATOM 34 C LIG 1 0.333 -5.094 -3.318 0.00 0.00 +0.002 A ATOM 35 C LIG 1 -0.146 -3.896 -2.777 0.00 0.00 +0.007 A ENDBRANCH 14 28 BRANCH 21 36 ATOM 36 C LIG 1 5.943 0.698 1.382 0.00 0.00 +0.247 C ATOM 37 N LIG 1 6.638 1.693 0.701 0.00 0.00 -0.293 N ATOM 38 C LIG 1 6.095 2.441 -0.439 0.00 0.00 +0.136 C ATOM 39 C LIG 1 6.787 3.799 -0.601 0.00 0.00 +0.179 C ATOM 40 O LIG 1 8.213 3.655 -0.654 0.00 0.00 -0.377 OA ATOM 41 C LIG 1 8.699 3.061 0.559 0.00 0.00 +0.179 C ATOM 42 C LIG 1 8.100 1.669 0.772 0.00 0.00 +0.136 C ATOM 43 O LIG 1 6.456 -0.082 2.179 0.00 0.00 -0.270 OA ENDBRANCH 21 36 BRANCH 1 44 ATOM 44 C LIG 1 -3.829 -0.333 0.115 0.00 0.00 +0.121 C BRANCH 44 47 ATOM 45 C LIG 1 -4.458 3.432 0.408 0.00 0.00 +0.121 A ATOM 46 C LIG 1 -4.122 2.110 0.722 0.00 0.00 +0.050 A ATOM 47 C LIG 1 -4.192 1.093 -0.241 0.00 0.00 -0.030 A ATOM 48 C LIG 1 -4.619 1.419 -1.534 0.00 0.00 +0.005 A ATOM 49 C LIG 1 -4.952 2.734 -1.855 0.00 0.00 +0.004 A ATOM 50 C LIG 1 -4.868 3.739 -0.888 0.00 0.00 +0.045 A BRANCH 45 51 ATOM 51 O LIG 1 -4.325 4.308 1.448 0.00 0.00 -0.492 OA BRANCH 51 53 ATOM 52 C LIG 1 -3.663 6.529 0.737 0.00 0.00 +0.048 C ATOM 53 C LIG 1 -4.777 5.651 1.279 0.00 0.00 +0.225 C ENDBRANCH 51 53 ENDBRANCH 45 51 ENDBRANCH 44 47 ENDBRANCH 1 44 TORSDOF 6