REMARK Name = BDB061813 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.418 -1.315 0.459 0.00 0.00 +0.076 A ATOM 2 C LIG 1 1.248 -1.869 -0.546 0.00 0.00 +0.142 A ATOM 3 C LIG 1 2.617 -2.048 -0.317 0.00 0.00 +0.060 A ATOM 4 C LIG 1 3.180 -1.678 0.911 0.00 0.00 +0.040 A ATOM 5 C LIG 1 2.364 -1.151 1.915 0.00 0.00 +0.015 A ATOM 6 C LIG 1 0.997 -0.969 1.685 0.00 0.00 +0.028 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 4.641 -1.889 1.110 0.00 0.00 +0.245 C ATOM 8 N LIG 1 5.257 -1.102 2.059 0.00 0.00 -0.304 N ATOM 9 H LIG 1 4.801 -0.254 2.368 0.00 0.00 +0.149 HD ATOM 10 O LIG 1 5.256 -2.692 0.412 0.00 0.00 -0.270 OA BRANCH 8 11 ATOM 11 C LIG 1 6.688 -1.166 2.271 0.00 0.00 +0.178 C BRANCH 11 12 ATOM 12 C LIG 1 7.377 -0.386 1.208 0.00 0.00 +0.125 A ATOM 13 N LIG 1 7.508 -0.874 -0.069 0.00 0.00 -0.341 N ATOM 14 H LIG 1 7.120 -1.754 -0.388 0.00 0.00 +0.167 HD ATOM 15 C LIG 1 8.175 0.059 -0.820 0.00 0.00 +0.067 A ATOM 16 C LIG 1 8.440 1.102 0.068 0.00 0.00 +0.101 A ATOM 17 C LIG 1 9.128 2.232 -0.413 0.00 0.00 +0.064 A ATOM 18 C LIG 1 9.523 2.268 -1.765 0.00 0.00 +0.015 A ATOM 19 C LIG 1 9.235 1.204 -2.622 0.00 0.00 +0.003 A ATOM 20 C LIG 1 8.552 0.073 -2.166 0.00 0.00 +0.028 A ATOM 21 N LIG 1 7.912 0.813 1.310 0.00 0.00 -0.230 NA BRANCH 17 22 ATOM 22 C LIG 1 9.448 3.356 0.489 0.00 0.00 +0.244 C ATOM 23 O LIG 1 9.869 3.207 1.626 0.00 0.00 -0.270 OA ATOM 24 N LIG 1 9.257 4.611 -0.029 0.00 0.00 -0.325 N ATOM 25 H LIG 1 8.668 4.758 -0.837 0.00 0.00 +0.145 HD ATOM 26 H LIG 1 9.339 5.370 0.636 0.00 0.00 +0.145 HD ENDBRANCH 17 22 ENDBRANCH 11 12 ENDBRANCH 8 11 ENDBRANCH 4 7 BRANCH 1 27 ATOM 27 N LIG 1 -0.947 -1.154 0.176 0.00 0.00 -0.281 N ATOM 28 H LIG 1 -1.213 -1.442 -0.757 0.00 0.00 +0.155 HD BRANCH 27 35 ATOM 29 C LIG 1 -6.626 -0.586 0.880 0.00 0.00 +0.161 C ATOM 30 N LIG 1 -5.559 -0.046 -0.033 0.00 0.00 -0.299 N ATOM 31 C LIG 1 -4.317 -0.158 0.747 0.00 0.00 +0.149 A ATOM 32 C LIG 1 -4.298 0.290 2.067 0.00 0.00 +0.095 A ATOM 33 C LIG 1 -3.059 0.292 2.678 0.00 0.00 +0.141 A ATOM 34 N LIG 1 -1.930 -0.158 2.102 0.00 0.00 -0.221 NA ATOM 35 C LIG 1 -2.038 -0.639 0.861 0.00 0.00 +0.221 A ATOM 36 N LIG 1 -5.489 0.661 2.732 0.00 0.00 -0.269 N ATOM 37 C LIG 1 -5.448 1.312 4.028 0.00 0.00 +0.138 C ATOM 38 N LIG 1 -3.196 -0.656 0.182 0.00 0.00 -0.197 NA ATOM 39 C LIG 1 -6.705 0.238 2.212 0.00 0.00 +0.240 C ATOM 40 O LIG 1 -7.761 0.416 2.824 0.00 0.00 -0.273 OA BRANCH 30 41 ATOM 41 C LIG 1 -5.305 -0.549 -1.422 0.00 0.00 +0.076 C ATOM 42 C LIG 1 -4.330 0.400 -2.183 0.00 0.00 +0.022 C ATOM 43 C LIG 1 -5.212 1.520 -2.711 0.00 0.00 +0.002 C ATOM 44 C LIG 1 -6.481 0.817 -3.143 0.00 0.00 +0.002 C ATOM 45 C LIG 1 -6.459 -0.541 -2.441 0.00 0.00 +0.022 C ENDBRANCH 30 41 BRANCH 29 47 ATOM 46 C LIG 1 -8.655 0.644 -0.135 0.00 0.00 +0.006 C ATOM 47 C LIG 1 -8.055 -0.680 0.325 0.00 0.00 +0.028 C ENDBRANCH 29 47 ENDBRANCH 27 35 ENDBRANCH 1 27 BRANCH 2 48 ATOM 48 O LIG 1 0.602 -2.192 -1.719 0.00 0.00 -0.493 OA ATOM 49 C LIG 1 1.376 -2.810 -2.739 0.00 0.00 +0.277 C ENDBRANCH 2 48 TORSDOF 9