REMARK Name = BDB044348 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.261 -1.632 -0.314 0.00 0.00 -0.304 N ATOM 2 H LIG 1 1.167 -2.147 -1.178 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 0.241 -0.753 -0.019 0.00 0.00 +0.216 C ATOM 4 O LIG 1 0.400 0.280 0.629 0.00 0.00 -0.276 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -1.090 -1.147 -0.622 0.00 0.00 +0.129 C BRANCH 5 6 ATOM 6 C LIG 1 -2.220 -0.461 0.137 0.00 0.00 +0.143 C BRANCH 6 7 ATOM 7 O LIG 1 -2.226 0.936 -0.185 0.00 0.00 -0.389 OA ATOM 8 H LIG 1 -1.375 1.283 0.159 0.00 0.00 +0.210 HD ENDBRANCH 6 7 BRANCH 6 9 ATOM 9 C LIG 1 -3.618 -1.062 -0.168 0.00 0.00 +0.102 C BRANCH 9 10 ATOM 10 N LIG 1 -4.613 -0.457 0.727 0.00 0.00 -0.309 N ATOM 11 H LIG 1 -4.870 0.499 0.507 0.00 0.00 +0.149 HD ATOM 12 C LIG 1 -4.685 -0.843 2.045 0.00 0.00 +0.230 C ATOM 13 O LIG 1 -4.099 -1.836 2.477 0.00 0.00 -0.274 OA BRANCH 12 14 ATOM 14 C LIG 1 -5.546 0.059 2.954 0.00 0.00 +0.142 C BRANCH 14 15 ATOM 15 N LIG 1 -5.817 -0.671 4.213 0.00 0.00 -0.320 NA ATOM 16 H LIG 1 -4.913 -0.958 4.587 0.00 0.00 +0.119 HD ATOM 17 H LIG 1 -6.263 -1.558 3.966 0.00 0.00 +0.119 HD ENDBRANCH 14 15 BRANCH 14 18 ATOM 18 C LIG 1 -4.796 1.375 3.251 0.00 0.00 +0.063 C BRANCH 18 19 ATOM 19 C LIG 1 -5.317 2.539 2.444 0.00 0.00 -0.045 A ATOM 20 C LIG 1 -4.567 3.077 1.391 0.00 0.00 +0.004 A ATOM 21 C LIG 1 -5.056 4.154 0.651 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -6.294 4.709 0.964 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -7.049 4.185 2.014 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -6.561 3.109 2.756 0.00 0.00 +0.004 A ENDBRANCH 18 19 ENDBRANCH 14 18 ENDBRANCH 12 14 ENDBRANCH 9 10 BRANCH 9 25 ATOM 25 C LIG 1 -4.057 -0.885 -1.643 0.00 0.00 +0.028 C BRANCH 25 26 ATOM 26 C LIG 1 -4.067 -2.225 -2.413 0.00 0.00 -0.015 C ATOM 27 C LIG 1 -5.285 -3.073 -2.030 0.00 0.00 +0.007 C ATOM 28 C LIG 1 -4.069 -1.983 -3.924 0.00 0.00 +0.007 C ENDBRANCH 25 26 ENDBRANCH 9 25 ENDBRANCH 6 9 ENDBRANCH 5 6 ENDBRANCH 3 5 BRANCH 1 29 ATOM 29 C LIG 1 2.641 -1.330 0.102 0.00 0.00 +0.162 C BRANCH 29 30 ATOM 30 C LIG 1 3.174 -0.338 -0.959 0.00 0.00 +0.240 C ATOM 31 N LIG 1 3.978 0.717 -0.594 0.00 0.00 -0.254 N ATOM 32 H LIG 1 4.229 1.295 -1.381 0.00 0.00 +0.158 HD ATOM 33 C LIG 1 4.593 0.982 0.616 0.00 0.00 +0.236 C ATOM 34 O LIG 1 4.340 0.409 1.674 0.00 0.00 -0.274 OA ATOM 35 O LIG 1 2.922 -0.497 -2.162 0.00 0.00 -0.273 OA BRANCH 33 36 ATOM 36 C LIG 1 5.632 2.132 0.563 0.00 0.00 +0.142 C BRANCH 36 37 ATOM 37 N LIG 1 5.949 2.556 1.957 0.00 0.00 -0.320 NA ATOM 38 H LIG 1 6.298 1.730 2.473 0.00 0.00 +0.119 HD ATOM 39 H LIG 1 5.059 2.763 2.429 0.00 0.00 +0.119 HD ENDBRANCH 36 37 BRANCH 36 40 ATOM 40 C LIG 1 6.923 1.669 -0.143 0.00 0.00 +0.063 C BRANCH 40 41 ATOM 41 C LIG 1 6.851 1.755 -1.653 0.00 0.00 -0.045 A ATOM 42 C LIG 1 6.731 0.595 -2.427 0.00 0.00 +0.004 A ATOM 43 C LIG 1 6.615 0.685 -3.815 0.00 0.00 +0.000 A ATOM 44 C LIG 1 6.634 1.933 -4.441 0.00 0.00 +0.000 A ATOM 45 C LIG 1 6.777 3.092 -3.683 0.00 0.00 +0.000 A ATOM 46 C LIG 1 6.887 3.007 -2.294 0.00 0.00 +0.004 A ENDBRANCH 40 41 ENDBRANCH 36 40 ENDBRANCH 33 36 ENDBRANCH 29 30 BRANCH 29 47 ATOM 47 C LIG 1 3.471 -2.645 0.129 0.00 0.00 +0.015 C ATOM 48 C LIG 1 4.947 -2.430 0.489 0.00 0.00 +0.010 C BRANCH 47 50 ATOM 49 C LIG 1 2.618 -3.285 2.496 0.00 0.00 +0.004 C ATOM 50 C LIG 1 2.855 -3.727 1.054 0.00 0.00 +0.002 C ENDBRANCH 47 50 ENDBRANCH 29 47 ENDBRANCH 1 29 TORSDOF 19