REMARK Name = BDB029073 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.157 4.057 2.604 0.00 0.00 +0.086 C ATOM 2 C LIG 1 -2.534 2.963 1.630 0.00 0.00 +0.111 A ATOM 3 N LIG 1 -3.709 2.243 1.884 0.00 0.00 -0.299 N ATOM 4 C LIG 1 -4.521 2.514 3.059 0.00 0.00 +0.153 C ATOM 5 C LIG 1 -4.132 1.193 1.050 0.00 0.00 +0.264 A ATOM 6 O LIG 1 -5.110 0.485 1.267 0.00 0.00 -0.267 OA ATOM 7 C LIG 1 -3.285 1.006 -0.106 0.00 0.00 +0.091 A ATOM 8 C LIG 1 -3.321 0.127 -1.220 0.00 0.00 +0.017 A ATOM 9 C LIG 1 -2.210 0.422 -1.993 0.00 0.00 +0.097 A ATOM 10 N LIG 1 -1.520 1.441 -1.380 0.00 0.00 -0.322 N ATOM 11 C LIG 1 -2.170 1.798 -0.230 0.00 0.00 +0.149 A ATOM 12 N LIG 1 -1.743 2.764 0.611 0.00 0.00 -0.216 NA ENDROOT BRANCH 8 13 ATOM 13 C LIG 1 -4.293 -0.884 -1.586 0.00 0.00 +0.023 A ATOM 14 C LIG 1 -3.919 -2.214 -1.778 0.00 0.00 +0.170 A ATOM 15 F LIG 1 -2.642 -2.599 -1.628 0.00 0.00 -0.202 F ATOM 16 C LIG 1 -4.874 -3.163 -2.120 0.00 0.00 +0.201 A ATOM 17 F LIG 1 -4.516 -4.444 -2.303 0.00 0.00 -0.199 F ATOM 18 C LIG 1 -6.215 -2.812 -2.283 0.00 0.00 +0.167 A ATOM 19 C LIG 1 -6.614 -1.483 -2.101 0.00 0.00 +0.081 A ATOM 20 C LIG 1 -5.642 -0.527 -1.750 0.00 0.00 +0.028 A BRANCH 19 21 ATOM 21 C LIG 1 -8.015 -0.994 -2.265 0.00 0.00 +0.245 C ATOM 22 O LIG 1 -8.293 0.197 -2.193 0.00 0.00 -0.270 OA ATOM 23 N LIG 1 -8.988 -1.917 -2.507 0.00 0.00 -0.325 N ATOM 24 H LIG 1 -8.764 -2.900 -2.625 0.00 0.00 +0.145 HD ATOM 25 H LIG 1 -9.935 -1.599 -2.655 0.00 0.00 +0.145 HD ENDBRANCH 19 21 BRANCH 18 26 ATOM 26 O LIG 1 -7.106 -3.801 -2.626 0.00 0.00 -0.503 OA ATOM 27 H LIG 1 -6.599 -4.636 -2.692 0.00 0.00 +0.292 HD ENDBRANCH 18 26 ENDBRANCH 8 13 BRANCH 10 28 ATOM 28 C LIG 1 -0.310 2.066 -1.886 0.00 0.00 +0.219 C BRANCH 28 29 ATOM 29 C LIG 1 0.948 1.404 -1.359 0.00 0.00 +0.237 C ATOM 30 N LIG 1 1.075 1.443 0.020 0.00 0.00 -0.283 N ATOM 31 H LIG 1 0.324 1.905 0.538 0.00 0.00 +0.155 HD ATOM 32 O LIG 1 1.773 0.939 -2.143 0.00 0.00 -0.274 OA BRANCH 30 33 ATOM 33 C LIG 1 2.119 0.899 0.814 0.00 0.00 +0.057 A ATOM 34 C LIG 1 2.070 1.067 2.199 0.00 0.00 +0.080 A ATOM 35 CL LIG 1 0.789 1.908 2.986 0.00 0.00 -0.080 Cl ATOM 36 C LIG 1 3.091 0.529 2.959 0.00 0.00 +0.134 A ATOM 37 N LIG 1 4.143 -0.148 2.445 0.00 0.00 -0.239 NA ATOM 38 C LIG 1 4.210 -0.317 1.106 0.00 0.00 +0.123 A ATOM 39 C LIG 1 3.199 0.187 0.281 0.00 0.00 +0.068 A BRANCH 38 40 ATOM 40 N LIG 1 5.277 -1.032 0.586 0.00 0.00 -0.313 N ATOM 41 C LIG 1 5.824 -0.700 -0.740 0.00 0.00 +0.122 C ATOM 42 C LIG 1 7.371 -0.670 -0.720 0.00 0.00 +0.103 C ATOM 43 N LIG 1 7.998 -1.929 -0.263 0.00 0.00 -0.302 NA ATOM 44 C LIG 1 9.380 -1.695 0.144 0.00 0.00 +0.105 C ATOM 45 C LIG 1 7.207 -2.566 0.814 0.00 0.00 +0.103 C ATOM 46 C LIG 1 6.210 -1.638 1.546 0.00 0.00 +0.122 C ENDBRANCH 38 40 ENDBRANCH 30 33 ENDBRANCH 28 29 ENDBRANCH 10 28 TORSDOF 7