REMARK Name = BDB043274 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.109 -1.977 0.094 0.00 0.00 -0.308 N ATOM 2 H LIG 1 0.048 -2.659 -0.646 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 -0.500 -0.758 -0.093 0.00 0.00 +0.234 C ATOM 4 O LIG 1 -0.275 0.210 0.639 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -1.485 -0.678 -1.287 0.00 0.00 +0.159 C BRANCH 5 6 ATOM 6 N LIG 1 -2.244 0.557 -1.073 0.00 0.00 -0.302 N ATOM 7 H LIG 1 -1.689 1.374 -0.832 0.00 0.00 +0.150 HD ATOM 8 C LIG 1 -3.609 0.581 -0.843 0.00 0.00 +0.235 C ATOM 9 O LIG 1 -4.327 -0.389 -1.070 0.00 0.00 -0.274 OA BRANCH 8 10 ATOM 10 C LIG 1 -4.140 1.963 -0.392 0.00 0.00 +0.175 C BRANCH 10 11 ATOM 11 N LIG 1 -3.401 2.339 0.821 0.00 0.00 -0.222 N ATOM 12 C LIG 1 -2.221 3.032 0.795 0.00 0.00 +0.255 C ATOM 13 O LIG 1 -1.640 3.484 -0.177 0.00 0.00 -0.270 OA ATOM 14 C LIG 1 -1.729 3.091 2.167 0.00 0.00 +0.049 A ATOM 15 C LIG 1 -2.631 2.406 2.957 0.00 0.00 +0.049 A ATOM 16 C LIG 1 -2.453 2.267 4.321 0.00 0.00 +0.014 A ATOM 17 C LIG 1 -1.311 2.850 4.877 0.00 0.00 +0.001 A ATOM 18 C LIG 1 -0.383 3.535 4.067 0.00 0.00 +0.001 A ATOM 19 C LIG 1 -0.587 3.662 2.689 0.00 0.00 +0.014 A ATOM 20 C LIG 1 -3.686 1.900 2.085 0.00 0.00 +0.255 C ATOM 21 O LIG 1 -4.616 1.228 2.479 0.00 0.00 -0.270 OA ENDBRANCH 10 11 BRANCH 10 22 ATOM 22 C LIG 1 -5.665 1.988 -0.203 0.00 0.00 +0.067 C BRANCH 22 23 ATOM 23 C LIG 1 -6.411 2.235 -1.497 0.00 0.00 -0.045 A ATOM 24 C LIG 1 -6.924 1.162 -2.236 0.00 0.00 +0.004 A ATOM 25 C LIG 1 -7.582 1.386 -3.446 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -7.746 2.685 -3.923 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -7.243 3.761 -3.193 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -6.580 3.539 -1.984 0.00 0.00 +0.004 A ENDBRANCH 22 23 ENDBRANCH 10 22 ENDBRANCH 8 10 ENDBRANCH 5 6 BRANCH 5 29 ATOM 29 C LIG 1 -0.790 -0.569 -2.654 0.00 0.00 +0.032 C BRANCH 29 30 ATOM 30 C LIG 1 -0.223 -1.846 -3.282 0.00 0.00 +0.002 C BRANCH 30 31 ATOM 31 C LIG 1 -1.242 -2.759 -3.968 0.00 0.00 -0.003 C ATOM 32 C LIG 1 -2.124 -3.559 -3.025 0.00 0.00 +0.004 C ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 5 29 ENDBRANCH 3 5 BRANCH 1 33 ATOM 33 C LIG 1 1.232 -2.159 1.017 0.00 0.00 +0.102 C BRANCH 33 34 ATOM 34 C LIG 1 2.600 -1.861 0.332 0.00 0.00 +0.135 C BRANCH 34 35 ATOM 35 O LIG 1 2.660 -2.539 -0.931 0.00 0.00 -0.390 OA ATOM 36 H LIG 1 3.571 -2.462 -1.264 0.00 0.00 +0.210 HD ENDBRANCH 34 35 BRANCH 34 37 ATOM 37 C LIG 1 2.874 -0.374 0.038 0.00 0.00 +0.046 C BRANCH 37 38 ATOM 38 C LIG 1 3.029 0.548 1.268 0.00 0.00 +0.080 C BRANCH 38 41 ATOM 39 N LIG 1 3.665 2.369 -0.284 0.00 0.00 -0.315 N ATOM 40 H LIG 1 4.304 1.707 -0.703 0.00 0.00 +0.149 HD ATOM 41 C LIG 1 2.989 2.031 0.866 0.00 0.00 +0.216 C ATOM 42 O LIG 1 2.435 2.870 1.574 0.00 0.00 -0.276 OA BRANCH 39 43 ATOM 43 C LIG 1 3.657 3.719 -0.800 0.00 0.00 +0.104 C BRANCH 43 44 ATOM 44 C LIG 1 4.742 4.571 -0.155 0.00 0.00 +0.018 C BRANCH 44 46 ATOM 45 C LIG 1 3.628 6.838 -0.427 0.00 0.00 +0.004 C ATOM 46 C LIG 1 4.834 5.974 -0.750 0.00 0.00 -0.002 C ENDBRANCH 44 46 ENDBRANCH 43 44 ENDBRANCH 39 43 ENDBRANCH 38 41 BRANCH 38 47 ATOM 47 C LIG 1 4.245 0.204 2.171 0.00 0.00 -0.005 C ATOM 48 C LIG 1 4.224 1.014 3.472 0.00 0.00 +0.008 C ATOM 49 C LIG 1 5.610 0.352 1.494 0.00 0.00 +0.008 C ENDBRANCH 38 47 ENDBRANCH 37 38 ENDBRANCH 34 37 ENDBRANCH 33 34 BRANCH 33 50 ATOM 50 C LIG 1 1.158 -3.536 1.729 0.00 0.00 +0.028 C BRANCH 50 51 ATOM 51 C LIG 1 0.774 -4.795 0.915 0.00 0.00 -0.009 C ATOM 52 C LIG 1 0.442 -5.947 1.879 0.00 0.00 +0.003 C ATOM 53 C LIG 1 -0.065 -7.195 1.155 0.00 0.00 +0.000 C ATOM 54 C LIG 1 0.516 -7.367 -0.246 0.00 0.00 +0.000 C ATOM 55 C LIG 1 1.895 -6.738 -0.356 0.00 0.00 +0.000 C ATOM 56 C LIG 1 1.855 -5.230 -0.089 0.00 0.00 +0.003 C ENDBRANCH 50 51 ENDBRANCH 33 50 ENDBRANCH 1 33 TORSDOF 21