REMARK Name = BDB029036 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.723 -0.852 -2.229 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -2.361 0.330 -1.972 0.00 0.00 +0.149 A ATOM 3 C LIG 1 -3.517 0.055 -1.281 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -4.354 1.169 -0.891 0.00 0.00 +0.264 A ATOM 5 N LIG 1 -3.878 2.414 -1.338 0.00 0.00 -0.292 N ATOM 6 C LIG 1 -2.645 2.550 -2.017 0.00 0.00 +0.219 A ATOM 7 C LIG 1 -4.683 3.578 -0.992 0.00 0.00 +0.154 C ATOM 8 O LIG 1 -5.364 1.028 -0.207 0.00 0.00 -0.267 OA ATOM 9 C LIG 1 -3.602 -1.360 -1.122 0.00 0.00 +0.017 A ATOM 10 N LIG 1 -1.884 1.535 -2.338 0.00 0.00 -0.207 NA ATOM 11 C LIG 1 -2.470 -1.887 -1.722 0.00 0.00 +0.097 A ENDROOT BRANCH 9 12 ATOM 12 C LIG 1 -4.610 -2.187 -0.474 0.00 0.00 +0.022 A ATOM 13 C LIG 1 -5.096 -3.359 -1.069 0.00 0.00 +0.153 A ATOM 14 F LIG 1 -4.627 -3.740 -2.271 0.00 0.00 -0.203 F ATOM 15 C LIG 1 -6.068 -4.139 -0.436 0.00 0.00 +0.119 A ATOM 16 CL LIG 1 -6.616 -5.586 -1.208 0.00 0.00 -0.077 Cl ATOM 17 C LIG 1 -6.585 -3.740 0.802 0.00 0.00 +0.150 A ATOM 18 C LIG 1 -6.131 -2.552 1.396 0.00 0.00 +0.080 A ATOM 19 C LIG 1 -5.120 -1.806 0.773 0.00 0.00 +0.028 A BRANCH 18 20 ATOM 20 C LIG 1 -6.722 -2.092 2.677 0.00 0.00 +0.245 C ATOM 21 O LIG 1 -7.307 -2.883 3.409 0.00 0.00 -0.270 OA ATOM 22 N LIG 1 -6.647 -0.761 2.978 0.00 0.00 -0.325 N ATOM 23 H LIG 1 -6.459 -0.061 2.268 0.00 0.00 +0.145 HD ATOM 24 H LIG 1 -7.182 -0.454 3.781 0.00 0.00 +0.145 HD ENDBRANCH 18 20 BRANCH 17 25 ATOM 25 O LIG 1 -7.538 -4.527 1.402 0.00 0.00 -0.504 OA ATOM 26 H LIG 1 -7.705 -4.191 2.312 0.00 0.00 +0.292 HD ENDBRANCH 17 25 ENDBRANCH 9 12 BRANCH 6 27 ATOM 27 C LIG 1 -2.190 3.973 -2.402 0.00 0.00 +0.451 C ATOM 28 F LIG 1 -2.216 4.824 -1.338 0.00 0.00 -0.163 F ATOM 29 F LIG 1 -3.001 4.522 -3.349 0.00 0.00 -0.163 F ATOM 30 F LIG 1 -0.927 4.024 -2.901 0.00 0.00 -0.163 F ENDBRANCH 6 27 BRANCH 1 31 ATOM 31 C LIG 1 -0.436 -0.988 -2.896 0.00 0.00 +0.219 C BRANCH 31 34 ATOM 32 N LIG 1 0.618 -0.565 -0.717 0.00 0.00 -0.283 N ATOM 33 H LIG 1 -0.241 -0.964 -0.351 0.00 0.00 +0.155 HD ATOM 34 C LIG 1 0.748 -0.467 -2.092 0.00 0.00 +0.237 C ATOM 35 O LIG 1 1.756 -0.077 -2.679 0.00 0.00 -0.274 OA BRANCH 32 41 ATOM 36 C LIG 1 3.626 0.825 1.050 0.00 0.00 +0.123 A ATOM 37 N LIG 1 3.261 0.629 2.338 0.00 0.00 -0.239 NA ATOM 38 C LIG 1 2.070 0.044 2.598 0.00 0.00 +0.134 A ATOM 39 C LIG 1 1.183 -0.361 1.621 0.00 0.00 +0.080 A ATOM 40 CL LIG 1 -0.319 -1.084 2.071 0.00 0.00 -0.080 Cl ATOM 41 C LIG 1 1.533 -0.154 0.286 0.00 0.00 +0.057 A ATOM 42 C LIG 1 2.760 0.457 0.013 0.00 0.00 +0.068 A BRANCH 36 45 ATOM 43 C LIG 1 5.666 1.878 -1.505 0.00 0.00 +0.029 C ATOM 44 C LIG 1 5.660 0.888 -0.338 0.00 0.00 +0.086 C ATOM 45 N LIG 1 4.850 1.456 0.777 0.00 0.00 -0.310 N ATOM 46 C LIG 1 5.642 1.807 1.970 0.00 0.00 +0.122 C ATOM 47 C LIG 1 6.517 0.622 2.450 0.00 0.00 +0.103 C ATOM 48 N LIG 1 7.201 -0.134 1.373 0.00 0.00 -0.302 NA ATOM 49 C LIG 1 8.571 -0.474 1.736 0.00 0.00 +0.105 C ATOM 50 C LIG 1 7.131 0.589 0.094 0.00 0.00 +0.106 C ENDBRANCH 36 45 ENDBRANCH 32 41 ENDBRANCH 31 34 ENDBRANCH 1 31 TORSDOF 8