REMARK Name = BDB019323 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -3.742 -2.926 -1.432 0.00 0.00 -0.273 OA ATOM 2 C LIG 1 -3.978 -2.055 -0.609 0.00 0.00 +0.243 C ATOM 3 C LIG 1 -3.134 -0.764 -0.304 0.00 0.00 +0.134 C ATOM 4 N LIG 1 -2.890 0.076 -1.519 0.00 0.00 -0.281 NA ATOM 5 C LIG 1 -1.782 -0.604 -2.237 0.00 0.00 +0.071 C ATOM 6 C LIG 1 -0.910 -1.270 -1.127 0.00 0.00 +0.082 C ATOM 7 C LIG 1 0.457 -0.672 -0.971 0.00 0.00 +0.116 A ATOM 8 N LIG 1 0.796 0.538 -1.522 0.00 0.00 -0.327 N ATOM 9 C LIG 1 -0.092 1.280 -2.391 0.00 0.00 +0.125 C ATOM 10 C LIG 1 2.078 0.845 -1.161 0.00 0.00 +0.069 A ATOM 11 C LIG 1 2.477 -0.247 -0.396 0.00 0.00 +0.091 A ATOM 12 C LIG 1 3.773 -0.276 0.148 0.00 0.00 +0.053 A ATOM 13 C LIG 1 4.655 0.797 -0.072 0.00 0.00 +0.032 A ATOM 14 C LIG 1 4.204 1.874 -0.860 0.00 0.00 +0.025 A ATOM 15 C LIG 1 2.918 1.928 -1.419 0.00 0.00 +0.030 A ATOM 16 N LIG 1 1.467 -1.176 -0.293 0.00 0.00 -0.232 NA ATOM 17 C LIG 1 -0.964 0.306 -3.170 0.00 0.00 +0.041 C ATOM 18 C LIG 1 -1.711 -1.086 0.183 0.00 0.00 +0.068 C ATOM 19 C LIG 1 -3.994 -0.086 0.741 0.00 0.00 +0.004 A ATOM 20 C LIG 1 -5.106 -0.886 1.017 0.00 0.00 +0.040 A ATOM 21 C LIG 1 -6.066 -0.530 1.940 0.00 0.00 +0.043 A ATOM 22 C LIG 1 -5.888 0.684 2.604 0.00 0.00 +0.043 A ATOM 23 C LIG 1 -4.779 1.507 2.337 0.00 0.00 +0.020 A ATOM 24 CL LIG 1 -7.052 1.189 3.768 0.00 0.00 -0.083 Cl ATOM 25 C LIG 1 -3.820 1.123 1.394 0.00 0.00 +0.009 A ATOM 26 N LIG 1 -5.089 -2.028 0.230 0.00 0.00 -0.283 N ATOM 27 H LIG 1 -5.790 -2.754 0.230 0.00 0.00 +0.155 HD ENDROOT BRANCH 18 28 ATOM 28 C LIG 1 -1.583 -2.184 1.229 0.00 0.00 -0.004 A ATOM 29 C LIG 1 -1.524 -1.831 2.588 0.00 0.00 +0.145 A ATOM 30 F LIG 1 -1.578 -0.533 2.930 0.00 0.00 -0.204 F ATOM 31 C LIG 1 -1.421 -2.799 3.589 0.00 0.00 +0.076 A ATOM 32 CL LIG 1 -1.363 -2.343 5.248 0.00 0.00 -0.081 Cl ATOM 33 C LIG 1 -1.375 -4.148 3.249 0.00 0.00 +0.023 A ATOM 34 C LIG 1 -1.435 -4.522 1.908 0.00 0.00 +0.002 A ATOM 35 C LIG 1 -1.539 -3.550 0.907 0.00 0.00 +0.007 A ENDBRANCH 18 28 BRANCH 13 36 ATOM 36 N LIG 1 5.969 0.840 0.442 0.00 0.00 -0.330 N ATOM 37 C LIG 1 6.141 1.898 1.457 0.00 0.00 +0.105 C ATOM 38 C LIG 1 7.631 2.123 1.718 0.00 0.00 +0.019 C ATOM 39 C LIG 1 8.335 0.824 2.100 0.00 0.00 +0.003 C ATOM 40 C LIG 1 8.075 -0.256 1.054 0.00 0.00 +0.019 C ATOM 41 C LIG 1 6.576 -0.446 0.820 0.00 0.00 +0.105 C ENDBRANCH 13 36 BRANCH 4 42 ATOM 42 C LIG 1 -4.100 0.279 -2.331 0.00 0.00 +0.089 C BRANCH 42 43 ATOM 43 C LIG 1 -4.012 1.542 -3.140 0.00 0.00 +0.003 C ATOM 44 C LIG 1 -5.056 2.623 -2.976 0.00 0.00 +0.005 C ATOM 45 C LIG 1 -3.653 2.865 -2.505 0.00 0.00 +0.005 C ENDBRANCH 42 43 ENDBRANCH 4 42 TORSDOF 4