REMARK Name = BDB029004 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.686 -1.749 -4.446 0.00 0.00 +0.086 C ATOM 2 C LIG 1 -4.045 -1.505 -2.997 0.00 0.00 +0.111 A ATOM 3 N LIG 1 -5.226 -0.800 -2.728 0.00 0.00 -0.299 N ATOM 4 C LIG 1 -6.070 -0.309 -3.806 0.00 0.00 +0.153 C ATOM 5 C LIG 1 -5.653 -0.534 -1.413 0.00 0.00 +0.264 A ATOM 6 O LIG 1 -6.686 0.064 -1.130 0.00 0.00 -0.267 OA ATOM 7 C LIG 1 -4.755 -1.053 -0.405 0.00 0.00 +0.091 A ATOM 8 C LIG 1 -4.748 -1.035 1.017 0.00 0.00 +0.014 A ATOM 9 C LIG 1 -3.626 -1.745 1.416 0.00 0.00 +0.097 A ATOM 10 N LIG 1 -2.963 -2.170 0.289 0.00 0.00 -0.322 N ATOM 11 C LIG 1 -3.639 -1.740 -0.821 0.00 0.00 +0.149 A ATOM 12 N LIG 1 -3.234 -1.974 -2.088 0.00 0.00 -0.216 NA ENDROOT BRANCH 8 13 ATOM 13 C LIG 1 -5.661 -0.417 1.962 0.00 0.00 -0.013 A ATOM 14 C LIG 1 -5.966 0.946 1.859 0.00 0.00 +0.025 A ATOM 15 C LIG 1 -6.823 1.558 2.785 0.00 0.00 +0.080 A ATOM 16 C LIG 1 -7.413 0.790 3.800 0.00 0.00 +0.147 A ATOM 17 C LIG 1 -7.100 -0.571 3.905 0.00 0.00 +0.084 A ATOM 18 CL LIG 1 -7.785 -1.556 5.147 0.00 0.00 -0.080 Cl ATOM 19 C LIG 1 -6.226 -1.171 2.995 0.00 0.00 +0.032 A BRANCH 15 20 ATOM 20 C LIG 1 -7.052 3.019 2.643 0.00 0.00 +0.245 C ATOM 21 O LIG 1 -6.952 3.600 1.570 0.00 0.00 -0.270 OA ATOM 22 N LIG 1 -7.350 3.711 3.787 0.00 0.00 -0.325 N ATOM 23 H LIG 1 -7.011 3.363 4.678 0.00 0.00 +0.145 HD ATOM 24 H LIG 1 -7.320 4.720 3.674 0.00 0.00 +0.145 HD ENDBRANCH 15 20 BRANCH 16 25 ATOM 25 O LIG 1 -8.308 1.328 4.691 0.00 0.00 -0.505 OA ATOM 26 H LIG 1 -8.667 2.155 4.315 0.00 0.00 +0.292 HD ENDBRANCH 16 25 ENDBRANCH 8 13 BRANCH 10 27 ATOM 27 C LIG 1 -1.750 -2.968 0.270 0.00 0.00 +0.219 C BRANCH 27 28 ATOM 28 C LIG 1 -0.501 -2.110 0.245 0.00 0.00 +0.237 C ATOM 29 N LIG 1 -0.371 -1.338 -0.898 0.00 0.00 -0.283 N ATOM 30 H LIG 1 -1.165 -1.334 -1.544 0.00 0.00 +0.155 HD ATOM 31 O LIG 1 0.305 -2.163 1.170 0.00 0.00 -0.274 OA BRANCH 29 32 ATOM 32 C LIG 1 0.693 -0.460 -1.239 0.00 0.00 +0.057 A ATOM 33 C LIG 1 0.558 0.362 -2.358 0.00 0.00 +0.080 A ATOM 34 CL LIG 1 -0.865 0.377 -3.333 0.00 0.00 -0.080 Cl ATOM 35 C LIG 1 1.603 1.209 -2.678 0.00 0.00 +0.134 A ATOM 36 N LIG 1 2.760 1.280 -1.979 0.00 0.00 -0.239 NA ATOM 37 C LIG 1 2.918 0.476 -0.906 0.00 0.00 +0.123 A ATOM 38 C LIG 1 1.884 -0.381 -0.511 0.00 0.00 +0.068 A BRANCH 37 39 ATOM 39 N LIG 1 4.110 0.544 -0.200 0.00 0.00 -0.312 N ATOM 40 C LIG 1 5.044 1.605 -0.579 0.00 0.00 +0.128 C ATOM 41 C LIG 1 6.307 1.671 0.345 0.00 0.00 +0.032 C ATOM 42 C LIG 1 7.187 2.819 -0.220 0.00 0.00 +0.029 C ATOM 43 C LIG 1 5.887 2.111 1.770 0.00 0.00 +0.029 C ATOM 44 N LIG 1 7.013 0.363 0.516 0.00 0.00 -0.292 NA ATOM 45 C LIG 1 8.411 0.326 0.107 0.00 0.00 +0.106 C ATOM 46 C LIG 1 6.215 -0.845 0.162 0.00 0.00 +0.032 C ATOM 47 C LIG 1 6.655 -2.002 1.098 0.00 0.00 +0.029 C ATOM 48 C LIG 1 6.441 -1.311 -1.300 0.00 0.00 +0.029 C ATOM 49 C LIG 1 4.672 -0.671 0.405 0.00 0.00 +0.128 C ENDBRANCH 37 39 ENDBRANCH 29 32 ENDBRANCH 27 28 ENDBRANCH 10 27 TORSDOF 7