REMARK Name = BDB041809 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.977 -1.417 1.082 0.00 0.00 +0.083 C ATOM 2 C LIG 1 -2.901 -0.408 0.359 0.00 0.00 +0.172 C ATOM 3 C LIG 1 -4.354 -0.958 0.349 0.00 0.00 +0.242 C ATOM 4 O LIG 1 -5.307 -0.255 0.697 0.00 0.00 -0.273 OA ATOM 5 N LIG 1 -4.520 -2.277 -0.137 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -3.369 -3.081 -0.174 0.00 0.00 +0.135 A ATOM 7 N LIG 1 -3.173 -4.344 -0.731 0.00 0.00 -0.218 N ATOM 8 N LIG 1 -2.081 -4.940 -0.170 0.00 0.00 -0.173 NA ATOM 9 C LIG 1 -1.441 -3.946 0.450 0.00 0.00 +0.141 A ATOM 10 C LIG 1 -2.181 -2.752 0.451 0.00 0.00 +0.022 A ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 1.520 -0.234 -0.071 0.00 0.00 -0.030 A ATOM 12 C LIG 1 0.142 -0.524 -0.067 0.00 0.00 +0.009 A ATOM 13 C LIG 1 -0.485 -1.129 1.037 0.00 0.00 -0.037 A ATOM 14 C LIG 1 0.314 -1.475 2.141 0.00 0.00 +0.004 A ATOM 15 C LIG 1 1.687 -1.227 2.137 0.00 0.00 +0.001 A ATOM 16 C LIG 1 2.286 -0.614 1.038 0.00 0.00 +0.005 A BRANCH 11 17 ATOM 17 C LIG 1 2.108 0.447 -1.288 0.00 0.00 +0.139 C BRANCH 17 19 ATOM 18 C LIG 1 3.623 2.317 -0.726 0.00 0.00 +0.241 C ATOM 19 N LIG 1 3.421 1.008 -1.072 0.00 0.00 -0.307 N ATOM 20 H LIG 1 4.232 0.399 -1.163 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 2.724 3.144 -0.622 0.00 0.00 -0.271 OA BRANCH 18 24 ATOM 22 C LIG 1 6.709 4.637 -0.459 0.00 0.00 +0.035 C ATOM 23 C LIG 1 5.380 3.981 -0.651 0.00 0.00 -0.020 C ATOM 24 C LIG 1 5.064 2.679 -0.481 0.00 0.00 +0.024 C BRANCH 24 25 ATOM 25 C LIG 1 5.995 1.602 0.018 0.00 0.00 +0.124 C BRANCH 25 26 ATOM 26 N LIG 1 6.253 0.523 -0.958 0.00 0.00 -0.294 NA ATOM 27 C LIG 1 6.949 1.043 -2.163 0.00 0.00 +0.113 C ATOM 28 C LIG 1 7.759 -0.049 -2.873 0.00 0.00 +0.175 C ATOM 29 O LIG 1 8.832 -0.548 -2.060 0.00 0.00 -0.377 OA ATOM 30 C LIG 1 8.540 -0.509 -0.657 0.00 0.00 +0.175 C ATOM 31 C LIG 1 7.035 -0.580 -0.350 0.00 0.00 +0.113 C ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 18 24 ENDBRANCH 17 19 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 7 32 ATOM 32 C LIG 1 -3.817 -4.974 -1.831 0.00 0.00 +0.067 A ATOM 33 C LIG 1 -4.489 -4.220 -2.803 0.00 0.00 +0.028 A ATOM 34 C LIG 1 -5.085 -4.857 -3.894 0.00 0.00 +0.002 A ATOM 35 C LIG 1 -5.004 -6.242 -4.027 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -4.314 -6.995 -3.076 0.00 0.00 +0.002 A ATOM 37 C LIG 1 -3.713 -6.364 -1.986 0.00 0.00 +0.028 A ENDBRANCH 7 32 BRANCH 2 38 ATOM 38 N LIG 1 -2.866 0.913 0.972 0.00 0.00 -0.298 N ATOM 39 H LIG 1 -3.421 1.101 1.805 0.00 0.00 +0.150 HD ATOM 40 C LIG 1 -2.460 2.033 0.285 0.00 0.00 +0.265 C ATOM 41 O LIG 1 -1.982 1.999 -0.845 0.00 0.00 -0.268 OA BRANCH 40 42 ATOM 42 C LIG 1 -2.657 3.282 1.035 0.00 0.00 +0.147 A ATOM 43 N LIG 1 -3.263 3.303 2.242 0.00 0.00 -0.166 NA ATOM 44 N LIG 1 -3.260 4.602 2.574 0.00 0.00 -0.268 N ATOM 45 C LIG 1 -2.662 5.416 1.659 0.00 0.00 +0.109 A ATOM 46 C LIG 1 -2.265 4.589 0.636 0.00 0.00 +0.054 A BRANCH 44 47 ATOM 47 C LIG 1 -3.834 5.088 3.847 0.00 0.00 +0.107 C ATOM 48 C LIG 1 -4.927 6.130 3.891 0.00 0.00 +0.029 C ATOM 49 C LIG 1 -5.231 4.716 4.287 0.00 0.00 +0.029 C ENDBRANCH 44 47 ENDBRANCH 40 42 ENDBRANCH 2 38 BRANCH 5 50 ATOM 50 C LIG 1 -5.885 -2.816 -0.125 0.00 0.00 +0.112 C ATOM 51 C LIG 1 -6.287 -3.328 1.254 0.00 0.00 +0.025 C ENDBRANCH 5 50 TORSDOF 11