REMARK Name = BDB059749 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.779 -2.243 -1.224 0.00 0.00 +0.164 C ATOM 2 C LIG 1 -3.621 -1.578 -2.607 0.00 0.00 +0.035 C ATOM 3 C LIG 1 -2.261 -1.851 -3.287 0.00 0.00 +0.009 C ATOM 4 C LIG 1 -1.773 -3.295 -3.174 0.00 0.00 +0.023 C ATOM 5 C LIG 1 -1.344 -3.749 -1.768 0.00 0.00 +0.077 C ATOM 6 C LIG 1 0.110 -4.232 -1.725 0.00 0.00 +0.025 C ATOM 7 C LIG 1 0.486 -4.051 -0.258 0.00 0.00 +0.034 C ATOM 8 C LIG 1 -0.195 -2.727 0.105 0.00 0.00 +0.162 C ATOM 9 N LIG 1 -1.408 -2.740 -0.713 0.00 0.00 -0.285 N ATOM 10 C LIG 1 -2.538 -2.053 -0.332 0.00 0.00 +0.237 C ATOM 11 O LIG 1 -2.579 -1.324 0.663 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 13 ATOM 12 C LIG 1 -6.212 -2.239 -0.743 0.00 0.00 +0.231 C ATOM 13 N LIG 1 -4.947 -1.780 -0.473 0.00 0.00 -0.302 N ATOM 14 H LIG 1 -4.739 -1.340 0.418 0.00 0.00 +0.150 HD ATOM 15 O LIG 1 -6.435 -2.974 -1.708 0.00 0.00 -0.274 OA BRANCH 12 16 ATOM 16 C LIG 1 -7.364 -1.770 0.196 0.00 0.00 +0.140 C BRANCH 16 17 ATOM 17 N LIG 1 -8.327 -2.889 0.375 0.00 0.00 -0.309 NA ATOM 18 H LIG 1 -8.538 -3.242 -0.566 0.00 0.00 +0.122 HD ATOM 19 C LIG 1 -7.799 -4.003 1.157 0.00 0.00 +0.101 C ENDBRANCH 16 17 BRANCH 16 21 ATOM 20 C LIG 1 -8.103 -0.635 2.370 0.00 0.00 +0.006 C ATOM 21 C LIG 1 -6.932 -1.113 1.518 0.00 0.00 +0.025 C ENDBRANCH 16 21 ENDBRANCH 12 16 ENDBRANCH 1 13 BRANCH 8 22 ATOM 22 C LIG 1 0.710 -1.513 -0.214 0.00 0.00 +0.234 C ATOM 23 N LIG 1 1.925 -1.543 0.433 0.00 0.00 -0.299 N ATOM 24 H LIG 1 2.010 -2.080 1.286 0.00 0.00 +0.150 HD ATOM 25 O LIG 1 0.391 -0.603 -0.973 0.00 0.00 -0.274 OA BRANCH 23 26 ATOM 26 C LIG 1 2.912 -0.474 0.274 0.00 0.00 +0.190 C BRANCH 26 27 ATOM 27 C LIG 1 4.287 -1.137 0.248 0.00 0.00 -0.018 A ATOM 28 C LIG 1 5.012 -1.453 1.407 0.00 0.00 +0.006 A ATOM 29 C LIG 1 6.248 -2.100 1.325 0.00 0.00 +0.000 A ATOM 30 C LIG 1 6.770 -2.459 0.085 0.00 0.00 +0.000 A ATOM 31 C LIG 1 6.057 -2.174 -1.076 0.00 0.00 +0.000 A ATOM 32 C LIG 1 4.823 -1.526 -0.994 0.00 0.00 +0.006 A ENDBRANCH 26 27 BRANCH 26 33 ATOM 33 C LIG 1 2.696 0.509 1.462 0.00 0.00 +0.241 C ATOM 34 N LIG 1 2.677 1.883 1.262 0.00 0.00 -0.288 N ATOM 35 O LIG 1 2.535 0.044 2.603 0.00 0.00 -0.273 OA BRANCH 34 36 ATOM 36 C LIG 1 2.656 2.756 2.440 0.00 0.00 +0.163 C BRANCH 36 37 ATOM 37 C LIG 1 3.994 3.388 2.765 0.00 0.00 +0.059 A ATOM 38 N LIG 1 4.061 4.745 2.729 0.00 0.00 -0.258 NA ATOM 39 C LIG 1 5.254 5.313 3.017 0.00 0.00 +0.111 A ATOM 40 C LIG 1 6.394 4.597 3.337 0.00 0.00 +0.020 A ATOM 41 C LIG 1 6.309 3.211 3.369 0.00 0.00 +0.003 A ATOM 42 C LIG 1 5.095 2.595 3.083 0.00 0.00 +0.025 A ENDBRANCH 36 37 ENDBRANCH 34 36 BRANCH 34 43 ATOM 43 C LIG 1 2.728 2.549 -0.047 0.00 0.00 +0.163 C BRANCH 43 44 ATOM 44 C LIG 1 4.134 2.837 -0.525 0.00 0.00 +0.059 A ATOM 45 N LIG 1 4.915 1.773 -0.832 0.00 0.00 -0.258 NA ATOM 46 C LIG 1 6.184 2.018 -1.225 0.00 0.00 +0.111 A ATOM 47 C LIG 1 6.720 3.288 -1.347 0.00 0.00 +0.020 A ATOM 48 C LIG 1 5.906 4.371 -1.045 0.00 0.00 +0.003 A ATOM 49 C LIG 1 4.596 4.147 -0.627 0.00 0.00 +0.025 A ENDBRANCH 43 44 ENDBRANCH 34 43 ENDBRANCH 26 33 ENDBRANCH 23 26 ENDBRANCH 8 22 BRANCH 2 50 ATOM 50 C LIG 1 -3.918 -0.067 -2.618 0.00 0.00 +0.110 C BRANCH 50 51 ATOM 51 N LIG 1 -3.076 0.702 -1.723 0.00 0.00 -0.311 N ATOM 52 H LIG 1 -3.174 0.542 -0.728 0.00 0.00 +0.149 HD ATOM 53 C LIG 1 -2.384 1.820 -2.142 0.00 0.00 +0.244 C ATOM 54 O LIG 1 -2.316 2.181 -3.313 0.00 0.00 -0.270 OA BRANCH 53 55 ATOM 55 C LIG 1 -1.758 2.648 -1.071 0.00 0.00 +0.037 A ATOM 56 C LIG 1 -1.371 2.115 0.165 0.00 0.00 +0.013 A ATOM 57 C LIG 1 -0.869 2.954 1.162 0.00 0.00 +0.001 A ATOM 58 C LIG 1 -0.728 4.321 0.923 0.00 0.00 +0.000 A ATOM 59 C LIG 1 -1.077 4.853 -0.316 0.00 0.00 +0.001 A ATOM 60 C LIG 1 -1.588 4.019 -1.312 0.00 0.00 +0.013 A ENDBRANCH 53 55 ENDBRANCH 50 51 ENDBRANCH 2 50 TORSDOF 15