REMARK Name = BDB019305 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.331 0.236 0.393 0.00 0.00 +0.039 A ATOM 2 C LIG 1 3.290 -0.684 0.586 0.00 0.00 +0.043 A ATOM 3 C LIG 1 2.028 -0.390 0.053 0.00 0.00 +0.090 A ATOM 4 N LIG 1 0.872 -1.130 0.097 0.00 0.00 -0.232 NA ATOM 5 C LIG 1 -0.031 -0.413 -0.536 0.00 0.00 +0.116 A ATOM 6 C LIG 1 -1.479 -0.750 -0.726 0.00 0.00 +0.082 C ATOM 7 C LIG 1 -2.271 -0.451 0.574 0.00 0.00 +0.068 C ATOM 8 C LIG 1 -3.632 0.058 0.055 0.00 0.00 +0.134 C ATOM 9 C LIG 1 -4.441 0.827 1.075 0.00 0.00 +0.004 A ATOM 10 C LIG 1 -5.666 0.186 1.270 0.00 0.00 +0.040 A ATOM 11 C LIG 1 -6.618 0.652 2.151 0.00 0.00 +0.043 A ATOM 12 C LIG 1 -6.311 1.815 2.858 0.00 0.00 +0.043 A ATOM 13 C LIG 1 -5.084 2.478 2.675 0.00 0.00 +0.020 A ATOM 14 CL LIG 1 -7.457 2.454 3.974 0.00 0.00 -0.083 Cl ATOM 15 N LIG 1 -5.756 -0.940 0.465 0.00 0.00 -0.283 N ATOM 16 H LIG 1 -6.539 -1.577 0.426 0.00 0.00 +0.155 HD ATOM 17 C LIG 1 -4.136 1.984 1.774 0.00 0.00 +0.009 A ATOM 18 N LIG 1 -3.216 0.865 -1.119 0.00 0.00 -0.281 NA ATOM 19 C LIG 1 -4.604 -1.118 -0.296 0.00 0.00 +0.243 C ATOM 20 O LIG 1 -4.422 -2.033 -1.085 0.00 0.00 -0.273 OA ATOM 21 C LIG 1 -2.192 0.085 -1.835 0.00 0.00 +0.071 C ATOM 22 C LIG 1 -1.237 0.956 -2.670 0.00 0.00 +0.041 C ATOM 23 C LIG 1 -0.233 1.702 -1.802 0.00 0.00 +0.125 C ATOM 24 N LIG 1 0.515 0.754 -1.005 0.00 0.00 -0.327 N ATOM 25 C LIG 1 1.833 0.805 -0.638 0.00 0.00 +0.069 A ATOM 26 C LIG 1 2.848 1.748 -0.827 0.00 0.00 +0.029 A ATOM 27 C LIG 1 4.106 1.440 -0.292 0.00 0.00 +0.015 A ENDROOT BRANCH 7 28 ATOM 28 C LIG 1 -2.311 -1.545 1.631 0.00 0.00 -0.004 A ATOM 29 C LIG 1 -2.255 -1.186 2.989 0.00 0.00 +0.145 A ATOM 30 F LIG 1 -2.160 0.113 3.318 0.00 0.00 -0.204 F ATOM 31 C LIG 1 -2.303 -2.147 4.000 0.00 0.00 +0.076 A ATOM 32 CL LIG 1 -2.248 -1.680 5.657 0.00 0.00 -0.081 Cl ATOM 33 C LIG 1 -2.405 -3.496 3.673 0.00 0.00 +0.023 A ATOM 34 C LIG 1 -2.463 -3.876 2.334 0.00 0.00 +0.002 A ATOM 35 C LIG 1 -2.418 -2.910 1.322 0.00 0.00 +0.007 A ENDBRANCH 7 28 BRANCH 1 38 ATOM 36 N LIG 1 6.761 0.379 0.265 0.00 0.00 -0.306 N ATOM 37 H LIG 1 6.607 0.744 -0.666 0.00 0.00 +0.149 HD ATOM 38 C LIG 1 5.666 -0.097 0.960 0.00 0.00 +0.244 C ATOM 39 O LIG 1 5.760 -0.786 1.968 0.00 0.00 -0.270 OA BRANCH 36 43 ATOM 40 C LIG 1 10.943 -0.897 0.699 0.00 0.00 +0.105 C ATOM 41 N LIG 1 9.871 -0.765 -0.290 0.00 0.00 -0.302 NA ATOM 42 C LIG 1 8.621 -1.368 0.230 0.00 0.00 +0.107 C ATOM 43 C LIG 1 8.137 0.026 0.685 0.00 0.00 +0.101 C ATOM 44 C LIG 1 9.262 0.580 -0.214 0.00 0.00 +0.107 C ENDBRANCH 36 43 ENDBRANCH 1 38 BRANCH 18 45 ATOM 45 C LIG 1 -4.244 1.526 -1.919 0.00 0.00 +0.089 C BRANCH 45 46 ATOM 46 C LIG 1 -5.008 0.686 -2.896 0.00 0.00 +0.003 C ATOM 47 C LIG 1 -5.708 1.357 -4.055 0.00 0.00 +0.005 C ATOM 48 C LIG 1 -4.530 0.462 -4.311 0.00 0.00 +0.005 C ENDBRANCH 45 46 ENDBRANCH 18 45 TORSDOF 5