REMARK Name = BDB044245 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.333 0.486 0.877 0.00 0.00 -0.302 N ATOM 2 H LIG 1 -0.178 1.476 0.719 0.00 0.00 +0.150 HD ATOM 3 C LIG 1 0.679 -0.373 0.505 0.00 0.00 +0.234 C ATOM 4 O LIG 1 0.502 -1.581 0.347 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 2.056 0.299 0.340 0.00 0.00 +0.163 C BRANCH 5 6 ATOM 6 N LIG 1 3.093 -0.729 0.349 0.00 0.00 -0.302 N ATOM 7 H LIG 1 2.876 -1.573 -0.171 0.00 0.00 +0.150 HD ATOM 8 C LIG 1 4.404 -0.420 0.638 0.00 0.00 +0.234 C ATOM 9 O LIG 1 4.735 0.683 1.071 0.00 0.00 -0.274 OA BRANCH 8 10 ATOM 10 C LIG 1 5.393 -1.580 0.393 0.00 0.00 +0.162 C ATOM 11 N LIG 1 6.772 -1.129 0.564 0.00 0.00 -0.288 N ATOM 12 C LIG 1 7.397 -0.404 -0.421 0.00 0.00 +0.237 C ATOM 13 O LIG 1 6.845 -0.177 -1.506 0.00 0.00 -0.274 OA ATOM 14 C LIG 1 7.370 -1.690 1.762 0.00 0.00 +0.109 C ATOM 15 C LIG 1 6.200 -2.279 2.536 0.00 0.00 +0.021 C ATOM 16 C LIG 1 5.225 -2.686 1.435 0.00 0.00 +0.033 C BRANCH 12 17 ATOM 17 C LIG 1 8.795 0.182 -0.135 0.00 0.00 +0.165 C BRANCH 17 18 ATOM 18 N LIG 1 9.499 0.153 -1.427 0.00 0.00 -0.304 N ATOM 19 H LIG 1 8.948 0.515 -2.202 0.00 0.00 +0.149 HD ATOM 20 C LIG 1 10.377 -0.863 -1.720 0.00 0.00 +0.211 C ATOM 21 O LIG 1 10.800 -1.653 -0.883 0.00 0.00 -0.276 OA ATOM 22 C LIG 1 10.798 -0.920 -3.163 0.00 0.00 +0.109 C ENDBRANCH 17 18 BRANCH 17 23 ATOM 23 C LIG 1 8.657 1.632 0.360 0.00 0.00 +0.086 C BRANCH 23 24 ATOM 24 C LIG 1 8.648 1.741 1.847 0.00 0.00 +0.038 A ATOM 25 N LIG 1 9.790 1.702 2.611 0.00 0.00 -0.348 N ATOM 26 H LIG 1 10.741 1.612 2.273 0.00 0.00 +0.166 HD ATOM 27 C LIG 1 9.413 1.797 3.920 0.00 0.00 +0.196 A ATOM 28 N LIG 1 8.110 1.903 4.041 0.00 0.00 -0.244 NA ATOM 29 C LIG 1 7.622 1.887 2.757 0.00 0.00 +0.133 A ENDBRANCH 23 24 ENDBRANCH 17 23 ENDBRANCH 12 17 ENDBRANCH 8 10 ENDBRANCH 5 6 BRANCH 5 30 ATOM 30 C LIG 1 2.121 1.202 -0.909 0.00 0.00 +0.067 C BRANCH 30 31 ATOM 31 C LIG 1 2.215 0.454 -2.222 0.00 0.00 -0.045 A ATOM 32 C LIG 1 1.068 -0.048 -2.849 0.00 0.00 +0.004 A ATOM 33 C LIG 1 1.169 -0.758 -4.048 0.00 0.00 +0.000 A ATOM 34 C LIG 1 2.415 -0.970 -4.633 0.00 0.00 +0.000 A ATOM 35 C LIG 1 3.563 -0.470 -4.021 0.00 0.00 +0.000 A ATOM 36 C LIG 1 3.463 0.240 -2.823 0.00 0.00 +0.004 A ENDBRANCH 30 31 ENDBRANCH 5 30 ENDBRANCH 3 5 BRANCH 1 37 ATOM 37 C LIG 1 -1.739 0.078 0.846 0.00 0.00 +0.165 C BRANCH 37 40 ATOM 38 N LIG 1 -3.523 -0.126 -0.848 0.00 0.00 -0.308 N ATOM 39 H LIG 1 -4.016 -0.707 -0.163 0.00 0.00 +0.149 HD ATOM 40 C LIG 1 -2.346 0.502 -0.507 0.00 0.00 +0.234 C ATOM 41 O LIG 1 -1.822 1.355 -1.222 0.00 0.00 -0.274 OA BRANCH 38 42 ATOM 42 C LIG 1 -4.128 0.014 -2.174 0.00 0.00 +0.102 C BRANCH 42 43 ATOM 43 C LIG 1 -4.835 1.400 -2.375 0.00 0.00 +0.143 C BRANCH 43 44 ATOM 44 O LIG 1 -5.854 1.359 -3.381 0.00 0.00 -0.389 OA ATOM 45 H LIG 1 -6.636 0.931 -2.975 0.00 0.00 +0.210 HD ENDBRANCH 43 44 BRANCH 43 46 ATOM 46 C LIG 1 -5.386 2.083 -1.118 0.00 0.00 +0.129 C BRANCH 46 49 ATOM 47 N LIG 1 -6.345 1.348 0.980 0.00 0.00 -0.304 N ATOM 48 H LIG 1 -5.577 1.881 1.371 0.00 0.00 +0.149 HD ATOM 49 C LIG 1 -6.384 1.214 -0.393 0.00 0.00 +0.216 C ATOM 50 O LIG 1 -7.171 0.493 -0.997 0.00 0.00 -0.276 OA BRANCH 47 51 ATOM 51 C LIG 1 -7.034 0.423 1.891 0.00 0.00 +0.161 C BRANCH 51 52 ATOM 52 C LIG 1 -6.181 -0.881 1.935 0.00 0.00 +0.231 C ATOM 53 O LIG 1 -5.298 -1.167 1.123 0.00 0.00 -0.274 OA ATOM 54 N LIG 1 -6.369 -1.708 3.005 0.00 0.00 -0.328 N ATOM 55 H LIG 1 -7.072 -1.569 3.717 0.00 0.00 +0.145 HD ATOM 56 H LIG 1 -5.846 -2.576 3.022 0.00 0.00 +0.145 HD ENDBRANCH 51 52 BRANCH 51 57 ATOM 57 C LIG 1 -8.560 0.263 1.618 0.00 0.00 +0.015 C ATOM 58 C LIG 1 -9.261 -0.609 2.669 0.00 0.00 +0.010 C BRANCH 57 60 ATOM 59 C LIG 1 -10.693 1.631 1.097 0.00 0.00 +0.004 C ATOM 60 C LIG 1 -9.237 1.658 1.550 0.00 0.00 +0.002 C ENDBRANCH 57 60 ENDBRANCH 51 57 ENDBRANCH 47 51 ENDBRANCH 46 49 ENDBRANCH 43 46 ENDBRANCH 42 43 BRANCH 42 61 ATOM 61 C LIG 1 -4.990 -1.226 -2.515 0.00 0.00 +0.028 C BRANCH 61 62 ATOM 62 C LIG 1 -4.189 -2.511 -2.849 0.00 0.00 -0.015 C ATOM 63 C LIG 1 -5.145 -3.582 -3.388 0.00 0.00 +0.007 C ATOM 64 C LIG 1 -3.414 -3.086 -1.662 0.00 0.00 +0.007 C ENDBRANCH 61 62 ENDBRANCH 42 61 ENDBRANCH 38 42 ENDBRANCH 37 40 BRANCH 37 65 ATOM 65 C LIG 1 -2.525 0.644 2.037 0.00 0.00 +0.086 C BRANCH 65 66 ATOM 66 C LIG 1 -2.279 2.089 2.336 0.00 0.00 +0.038 A ATOM 67 N LIG 1 -1.863 2.528 3.572 0.00 0.00 -0.348 N ATOM 68 H LIG 1 -1.668 1.956 4.383 0.00 0.00 +0.166 HD ATOM 69 C LIG 1 -1.740 3.885 3.513 0.00 0.00 +0.196 A ATOM 70 N LIG 1 -2.039 4.341 2.320 0.00 0.00 -0.244 NA ATOM 71 C LIG 1 -2.367 3.238 1.577 0.00 0.00 +0.133 A ENDBRANCH 65 66 ENDBRANCH 37 65 ENDBRANCH 1 37 TORSDOF 24