REMARK Name = BDB019312 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.000 -0.787 0.072 0.00 0.00 +0.080 A ATOM 2 C LIG 1 4.947 0.604 0.326 0.00 0.00 +0.134 A ATOM 3 C LIG 1 3.759 1.325 0.095 0.00 0.00 +0.074 A ATOM 4 C LIG 1 2.647 0.615 -0.378 0.00 0.00 +0.072 A ATOM 5 C LIG 1 2.674 -0.752 -0.619 0.00 0.00 +0.090 A ATOM 6 N LIG 1 1.455 -1.197 -1.067 0.00 0.00 -0.232 NA ATOM 7 C LIG 1 0.677 -0.136 -1.101 0.00 0.00 +0.116 A ATOM 8 C LIG 1 -0.765 -0.110 -1.506 0.00 0.00 +0.082 C ATOM 9 C LIG 1 -1.631 -0.883 -0.492 0.00 0.00 +0.068 C ATOM 10 C LIG 1 -2.958 -0.105 -0.483 0.00 0.00 +0.134 C ATOM 11 C LIG 1 -3.914 -0.467 0.643 0.00 0.00 +0.004 A ATOM 12 C LIG 1 -5.168 -0.791 0.121 0.00 0.00 +0.040 A ATOM 13 C LIG 1 -6.239 -1.168 0.907 0.00 0.00 +0.043 A ATOM 14 C LIG 1 -6.022 -1.244 2.281 0.00 0.00 +0.043 A ATOM 15 C LIG 1 -4.763 -0.960 2.833 0.00 0.00 +0.020 A ATOM 16 CL LIG 1 -7.314 -1.713 3.318 0.00 0.00 -0.083 Cl ATOM 17 N LIG 1 -5.148 -0.735 -1.261 0.00 0.00 -0.283 N ATOM 18 H LIG 1 -5.913 -0.975 -1.874 0.00 0.00 +0.155 HD ATOM 19 C LIG 1 -3.697 -0.578 2.012 0.00 0.00 +0.009 A ATOM 20 N LIG 1 -2.542 1.341 -0.613 0.00 0.00 -0.281 NA ATOM 21 C LIG 1 -3.884 -0.420 -1.737 0.00 0.00 +0.243 C ATOM 22 O LIG 1 -3.584 -0.388 -2.922 0.00 0.00 -0.273 OA ATOM 23 C LIG 1 -1.397 1.310 -1.571 0.00 0.00 +0.071 C ATOM 24 C LIG 1 -0.355 2.441 -1.646 0.00 0.00 +0.041 C ATOM 25 C LIG 1 0.788 2.304 -0.653 0.00 0.00 +0.125 C ATOM 26 N LIG 1 1.367 0.980 -0.706 0.00 0.00 -0.327 N ATOM 27 C LIG 1 3.855 -1.466 -0.394 0.00 0.00 +0.046 A ENDROOT BRANCH 9 28 ATOM 28 C LIG 1 -1.730 -2.389 -0.681 0.00 0.00 -0.004 A ATOM 29 C LIG 1 -1.658 -3.227 0.444 0.00 0.00 +0.145 A ATOM 30 F LIG 1 -1.499 -2.678 1.660 0.00 0.00 -0.204 F ATOM 31 C LIG 1 -1.756 -4.615 0.328 0.00 0.00 +0.076 A ATOM 32 CL LIG 1 -1.683 -5.619 1.726 0.00 0.00 -0.081 Cl ATOM 33 C LIG 1 -1.924 -5.198 -0.924 0.00 0.00 +0.023 A ATOM 34 C LIG 1 -1.994 -4.387 -2.055 0.00 0.00 +0.002 A ATOM 35 C LIG 1 -1.899 -2.996 -1.936 0.00 0.00 +0.007 A ENDBRANCH 9 28 BRANCH 1 39 ATOM 36 C LIG 1 8.624 -1.742 0.762 0.00 0.00 +0.128 C ATOM 37 N LIG 1 7.425 -1.011 0.453 0.00 0.00 -0.314 N ATOM 38 H LIG 1 7.408 -0.007 0.598 0.00 0.00 +0.149 HD ATOM 39 C LIG 1 6.217 -1.645 0.270 0.00 0.00 +0.247 C ATOM 40 O LIG 1 6.119 -2.870 0.256 0.00 0.00 -0.270 OA ENDBRANCH 1 39 BRANCH 2 41 ATOM 41 O LIG 1 6.091 1.206 0.798 0.00 0.00 -0.494 OA ATOM 42 C LIG 1 6.010 2.564 1.220 0.00 0.00 +0.277 C ENDBRANCH 2 41 BRANCH 20 43 ATOM 43 C LIG 1 -2.356 2.058 0.642 0.00 0.00 +0.089 C BRANCH 43 44 ATOM 44 C LIG 1 -2.442 3.548 0.441 0.00 0.00 +0.003 C ATOM 45 C LIG 1 -1.433 4.491 1.055 0.00 0.00 +0.005 C ATOM 46 C LIG 1 -2.820 4.426 1.615 0.00 0.00 +0.005 C ENDBRANCH 43 44 ENDBRANCH 20 43 TORSDOF 5