REMARK Name = BDB019303 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.185 -0.463 1.882 0.00 0.00 +0.039 A ATOM 2 C LIG 1 3.220 0.520 1.612 0.00 0.00 +0.043 A ATOM 3 C LIG 1 1.868 0.150 1.631 0.00 0.00 +0.090 A ATOM 4 N LIG 1 0.758 0.923 1.393 0.00 0.00 -0.232 NA ATOM 5 C LIG 1 -0.270 0.110 1.520 0.00 0.00 +0.116 A ATOM 6 C LIG 1 -1.716 0.453 1.310 0.00 0.00 +0.082 C ATOM 7 C LIG 1 -2.004 0.621 -0.207 0.00 0.00 +0.068 C ATOM 8 C LIG 1 -3.377 -0.061 -0.403 0.00 0.00 +0.134 C ATOM 9 C LIG 1 -3.660 -0.464 -1.832 0.00 0.00 +0.004 A ATOM 10 C LIG 1 -4.797 0.209 -2.284 0.00 0.00 +0.040 A ATOM 11 C LIG 1 -5.297 0.052 -3.560 0.00 0.00 +0.043 A ATOM 12 C LIG 1 -4.612 -0.822 -4.404 0.00 0.00 +0.043 A ATOM 13 C LIG 1 -3.466 -1.510 -3.969 0.00 0.00 +0.020 A ATOM 14 CL LIG 1 -5.184 -1.066 -6.010 0.00 0.00 -0.083 Cl ATOM 15 N LIG 1 -5.316 1.013 -1.280 0.00 0.00 -0.283 N ATOM 16 H LIG 1 -6.142 1.588 -1.351 0.00 0.00 +0.155 HD ATOM 17 C LIG 1 -2.981 -1.334 -2.669 0.00 0.00 +0.009 A ATOM 18 N LIG 1 -3.279 -1.194 0.550 0.00 0.00 -0.281 NA ATOM 19 C LIG 1 -4.568 0.915 -0.109 0.00 0.00 +0.243 C ATOM 20 O LIG 1 -4.816 1.506 0.932 0.00 0.00 -0.273 OA ATOM 21 C LIG 1 -2.707 -0.647 1.792 0.00 0.00 +0.071 C ATOM 22 C LIG 1 -2.064 -1.698 2.709 0.00 0.00 +0.041 C ATOM 23 C LIG 1 -0.768 -2.243 2.126 0.00 0.00 +0.125 C ATOM 24 N LIG 1 0.146 -1.154 1.857 0.00 0.00 -0.327 N ATOM 25 C LIG 1 1.513 -1.164 1.927 0.00 0.00 +0.069 A ATOM 26 C LIG 1 2.453 -2.156 2.218 0.00 0.00 +0.029 A ATOM 27 C LIG 1 3.800 -1.775 2.193 0.00 0.00 +0.015 A ENDROOT BRANCH 7 28 ATOM 28 C LIG 1 -1.844 2.018 -0.788 0.00 0.00 -0.004 A ATOM 29 C LIG 1 -1.275 2.168 -2.064 0.00 0.00 +0.145 A ATOM 30 F LIG 1 -0.881 1.075 -2.737 0.00 0.00 -0.204 F ATOM 31 C LIG 1 -1.118 3.426 -2.648 0.00 0.00 +0.076 A ATOM 32 CL LIG 1 -0.424 3.585 -4.217 0.00 0.00 -0.081 Cl ATOM 33 C LIG 1 -1.529 4.567 -1.965 0.00 0.00 +0.023 A ATOM 34 C LIG 1 -2.099 4.442 -0.700 0.00 0.00 +0.002 A ATOM 35 C LIG 1 -2.256 3.180 -0.116 0.00 0.00 +0.007 A ENDBRANCH 7 28 BRANCH 1 38 ATOM 36 N LIG 1 6.041 0.844 0.992 0.00 0.00 -0.311 N ATOM 37 H LIG 1 5.368 1.241 0.349 0.00 0.00 +0.149 HD ATOM 38 C LIG 1 5.638 -0.143 1.869 0.00 0.00 +0.244 C ATOM 39 O LIG 1 6.413 -0.770 2.581 0.00 0.00 -0.270 OA BRANCH 36 40 ATOM 40 C LIG 1 7.425 1.259 0.888 0.00 0.00 +0.115 C BRANCH 40 42 ATOM 41 C LIG 1 9.586 1.031 -0.369 0.00 0.00 +0.017 C ATOM 42 C LIG 1 8.116 0.589 -0.295 0.00 0.00 +0.030 C ATOM 43 C LIG 1 7.433 0.669 -1.677 0.00 0.00 +0.170 C ATOM 44 O LIG 1 7.690 -0.739 -1.916 0.00 0.00 -0.378 OA ATOM 45 C LIG 1 7.974 -0.936 -0.502 0.00 0.00 +0.170 C ENDBRANCH 40 42 ENDBRANCH 36 40 ENDBRANCH 1 38 BRANCH 18 46 ATOM 46 C LIG 1 -4.408 -2.110 0.664 0.00 0.00 +0.089 C BRANCH 46 47 ATOM 47 C LIG 1 -5.656 -1.595 1.312 0.00 0.00 +0.003 C ATOM 48 C LIG 1 -6.851 -2.514 1.423 0.00 0.00 +0.005 C ATOM 49 C LIG 1 -6.905 -1.328 0.507 0.00 0.00 +0.005 C ENDBRANCH 46 47 ENDBRANCH 18 46 TORSDOF 6