REMARK Name = BDB030672 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.221 -0.023 -0.224 0.00 0.00 +0.057 A ATOM 2 C LIG 1 -1.569 -1.290 -0.751 0.00 0.00 +0.054 A ATOM 3 C LIG 1 -0.549 -2.154 -1.158 0.00 0.00 +0.065 A ATOM 4 C LIG 1 0.787 -1.771 -1.044 0.00 0.00 +0.151 A ATOM 5 F LIG 1 1.706 -2.655 -1.452 0.00 0.00 -0.203 F ATOM 6 C LIG 1 1.139 -0.524 -0.523 0.00 0.00 +0.104 A ATOM 7 C LIG 1 0.120 0.354 -0.110 0.00 0.00 +0.056 A ENDROOT BRANCH 2 8 ATOM 8 N LIG 1 -2.938 -1.636 -0.826 0.00 0.00 -0.325 N ATOM 9 C LIG 1 -3.426 -1.976 -2.183 0.00 0.00 +0.123 C ATOM 10 C LIG 1 -4.000 -3.421 -2.277 0.00 0.00 +0.071 C ATOM 11 C LIG 1 -4.511 -3.641 -3.708 0.00 0.00 +0.026 C ATOM 12 N LIG 1 -5.080 -3.683 -1.288 0.00 0.00 -0.297 NA ATOM 13 C LIG 1 -5.358 -5.115 -1.148 0.00 0.00 +0.105 C ATOM 14 C LIG 1 -4.793 -3.076 0.040 0.00 0.00 +0.071 C ATOM 15 C LIG 1 -5.789 -1.930 0.264 0.00 0.00 +0.026 C ATOM 16 C LIG 1 -3.331 -2.591 0.231 0.00 0.00 +0.123 C ENDBRANCH 2 8 BRANCH 6 17 ATOM 17 N LIG 1 2.495 -0.126 -0.402 0.00 0.00 -0.216 N ATOM 18 N LIG 1 2.830 1.087 0.114 0.00 0.00 -0.060 NA ATOM 19 N LIG 1 4.150 1.204 0.114 0.00 0.00 -0.124 NA ATOM 20 C LIG 1 4.677 0.053 -0.407 0.00 0.00 +0.167 A ATOM 21 C LIG 1 3.645 -0.799 -0.737 0.00 0.00 +0.149 A BRANCH 20 22 ATOM 22 C LIG 1 6.105 -0.182 -0.558 0.00 0.00 +0.266 C ATOM 23 N LIG 1 6.881 0.884 -0.155 0.00 0.00 -0.307 N ATOM 24 H LIG 1 6.393 1.646 0.306 0.00 0.00 +0.149 HD ATOM 25 O LIG 1 6.562 -1.234 -0.992 0.00 0.00 -0.268 OA BRANCH 23 26 ATOM 26 C LIG 1 8.331 0.806 -0.064 0.00 0.00 +0.073 C ATOM 27 C LIG 1 8.768 0.127 1.248 0.00 0.00 +0.022 C ATOM 28 C LIG 1 9.049 1.146 2.346 0.00 0.00 +0.002 C ATOM 29 C LIG 1 10.176 2.105 1.957 0.00 0.00 +0.000 C ATOM 30 C LIG 1 10.290 2.331 0.448 0.00 0.00 +0.002 C ATOM 31 C LIG 1 8.938 2.208 -0.242 0.00 0.00 +0.022 C ENDBRANCH 23 26 ENDBRANCH 20 22 ENDBRANCH 6 17 BRANCH 1 33 ATOM 32 C LIG 1 -2.306 2.054 0.678 0.00 0.00 +0.250 C ATOM 33 N LIG 1 -2.312 0.787 0.149 0.00 0.00 -0.280 N ATOM 34 H LIG 1 -3.203 0.338 -0.056 0.00 0.00 +0.155 HD ATOM 35 O LIG 1 -1.323 2.722 0.975 0.00 0.00 -0.270 OA BRANCH 32 40 ATOM 36 C LIG 1 -7.197 3.068 -0.388 0.00 0.00 +0.048 C ATOM 37 C LIG 1 -5.989 3.097 0.505 0.00 0.00 +0.006 A ATOM 38 C LIG 1 -4.740 2.587 0.099 0.00 0.00 +0.059 A ATOM 39 CL LIG 1 -4.574 1.963 -1.512 0.00 0.00 -0.082 Cl ATOM 40 C LIG 1 -3.649 2.614 0.986 0.00 0.00 +0.057 A ATOM 41 C LIG 1 -3.790 3.195 2.258 0.00 0.00 +0.040 A ATOM 42 C LIG 1 -5.000 3.758 2.655 0.00 0.00 +0.061 A ATOM 43 C LIG 1 -6.095 3.655 1.786 0.00 0.00 +0.148 A ATOM 44 F LIG 1 -7.281 4.137 2.198 0.00 0.00 -0.203 F BRANCH 42 45 ATOM 45 N LIG 1 -5.165 4.209 3.974 0.00 0.00 -0.356 N ATOM 46 H LIG 1 -4.325 4.596 4.395 0.00 0.00 +0.142 HD ATOM 47 H LIG 1 -5.976 4.817 4.085 0.00 0.00 +0.142 HD ENDBRANCH 42 45 ENDBRANCH 32 40 ENDBRANCH 1 33 TORSDOF 7