REMARK Name = BDB058367 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.542 1.246 0.200 0.00 0.00 +0.163 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -1.381 2.056 1.512 0.00 0.00 -0.302 N ATOM 3 H LIG 1 -1.305 2.865 0.905 0.00 0.00 +0.150 HD ATOM 4 C LIG 1 -0.642 0.943 1.139 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -0.971 -0.205 1.453 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -2.693 1.845 2.128 0.00 0.00 +0.169 C BRANCH 6 9 ATOM 7 N LIG 1 -4.478 0.390 1.312 0.00 0.00 -0.301 N ATOM 8 H LIG 1 -4.822 0.393 2.275 0.00 0.00 +0.150 HD ATOM 9 C LIG 1 -3.612 1.400 0.973 0.00 0.00 +0.235 C ATOM 10 O LIG 1 -3.516 1.866 -0.160 0.00 0.00 -0.274 OA BRANCH 7 11 ATOM 11 C LIG 1 -5.309 -0.276 0.312 0.00 0.00 +0.182 C BRANCH 11 12 ATOM 12 C LIG 1 -6.716 0.337 0.322 0.00 0.00 +0.327 C ATOM 13 O LIG 1 -7.138 1.102 1.182 0.00 0.00 -0.249 OA BRANCH 12 15 ATOM 14 C LIG 1 -8.741 0.457 -0.850 0.00 0.00 +0.280 C ATOM 15 O LIG 1 -7.430 -0.102 -0.752 0.00 0.00 -0.467 OA ENDBRANCH 12 15 ENDBRANCH 11 12 BRANCH 11 16 ATOM 16 C LIG 1 -5.353 -1.780 0.611 0.00 0.00 +0.045 C BRANCH 16 17 ATOM 17 C LIG 1 -3.959 -2.411 0.743 0.00 0.00 +0.123 C BRANCH 17 18 ATOM 18 C LIG 1 -3.160 -2.289 -0.531 0.00 0.00 +0.305 C ATOM 19 O LIG 1 -3.584 -2.634 -1.625 0.00 0.00 -0.251 OA BRANCH 18 20 ATOM 20 O LIG 1 -1.925 -1.772 -0.374 0.00 0.00 -0.481 OA ATOM 21 H LIG 1 -1.714 -1.436 0.534 0.00 0.00 +0.295 HD ENDBRANCH 18 20 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 11 16 ENDBRANCH 7 11 ENDBRANCH 6 9 BRANCH 6 22 ATOM 22 C LIG 1 -3.234 3.109 2.779 0.00 0.00 +0.152 C BRANCH 22 23 ATOM 23 C LIG 1 -4.436 2.779 3.616 0.00 0.00 +0.307 C ATOM 24 O LIG 1 -4.909 1.671 3.806 0.00 0.00 -0.251 OA BRANCH 23 25 ATOM 25 O LIG 1 -4.986 3.876 4.164 0.00 0.00 -0.481 OA ATOM 26 H LIG 1 -5.777 3.552 4.646 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 22 23 ENDBRANCH 6 22 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 27 ATOM 27 N LIG 1 1.520 0.170 0.316 0.00 0.00 -0.299 N ATOM 28 H LIG 1 1.240 -0.738 -0.029 0.00 0.00 +0.150 HD ATOM 29 C LIG 1 2.453 0.192 1.330 0.00 0.00 +0.261 C ATOM 30 O LIG 1 2.498 1.098 2.154 0.00 0.00 -0.269 OA BRANCH 29 31 ATOM 31 C LIG 1 3.345 -0.944 1.341 0.00 0.00 +0.103 A ATOM 32 N LIG 1 3.633 -1.744 0.256 0.00 0.00 -0.351 N ATOM 33 H LIG 1 3.273 -1.597 -0.676 0.00 0.00 +0.166 HD ATOM 34 C LIG 1 4.535 -2.726 0.594 0.00 0.00 +0.047 A ATOM 35 C LIG 1 4.863 -2.535 1.933 0.00 0.00 +0.001 A ATOM 36 C LIG 1 5.796 -3.401 2.536 0.00 0.00 +0.013 A ATOM 37 C LIG 1 6.364 -4.445 1.785 0.00 0.00 -0.050 A ATOM 38 C LIG 1 6.015 -4.600 0.438 0.00 0.00 +0.005 A ATOM 39 C LIG 1 7.392 -5.344 2.407 0.00 0.00 +0.044 C ATOM 40 C LIG 1 5.093 -3.748 -0.181 0.00 0.00 +0.026 A ATOM 41 C LIG 1 4.122 -1.411 2.387 0.00 0.00 +0.040 A ENDBRANCH 29 31 ENDBRANCH 1 27 BRANCH 1 42 ATOM 42 C LIG 1 0.006 1.375 -1.238 0.00 0.00 +0.067 C BRANCH 42 43 ATOM 43 C LIG 1 1.089 1.505 -2.283 0.00 0.00 -0.045 A ATOM 44 C LIG 1 1.973 2.595 -2.276 0.00 0.00 +0.012 A ATOM 45 C LIG 1 2.997 2.708 -3.233 0.00 0.00 -0.018 A ATOM 46 C LIG 1 3.133 1.708 -4.223 0.00 0.00 -0.018 A ATOM 47 C LIG 1 4.158 1.821 -5.176 0.00 0.00 +0.008 A ATOM 48 C LIG 1 5.037 2.905 -5.154 0.00 0.00 +0.001 A ATOM 49 C LIG 1 4.903 3.889 -4.180 0.00 0.00 +0.001 A ATOM 50 C LIG 1 2.240 0.627 -4.233 0.00 0.00 +0.009 A ATOM 51 C LIG 1 3.889 3.791 -3.225 0.00 0.00 +0.008 A ATOM 52 C LIG 1 1.228 0.527 -3.275 0.00 0.00 +0.004 A ENDBRANCH 42 43 ENDBRANCH 1 42 TORSDOF 17