REMARK Name = BDB057745 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.171 -1.173 2.770 0.00 0.00 -0.060 C ATOM 2 C LIG 1 0.415 -0.813 1.907 0.00 0.00 -0.012 C ENDROOT BRANCH 2 3 ATOM 3 C LIG 1 -0.528 -0.409 0.762 0.00 0.00 -0.012 C ATOM 4 C LIG 1 -1.192 -0.132 -0.201 0.00 0.00 -0.060 C BRANCH 4 5 ATOM 5 C LIG 1 -1.874 0.135 -1.469 0.00 0.00 +0.249 C BRANCH 5 6 ATOM 6 O LIG 1 -3.186 0.666 -1.252 0.00 0.00 -0.362 OA BRANCH 6 7 ATOM 7 C LIG 1 -3.791 1.042 -2.494 0.00 0.00 +0.148 C ATOM 8 C LIG 1 -5.349 1.170 -2.418 0.00 0.00 +0.133 C ATOM 9 C LIG 1 -5.591 2.182 -3.514 0.00 0.00 -0.021 A ATOM 10 C LIG 1 -4.422 2.884 -3.824 0.00 0.00 -0.040 A ATOM 11 C LIG 1 -4.418 3.879 -4.785 0.00 0.00 +0.004 A ATOM 12 C LIG 1 -5.606 4.152 -5.468 0.00 0.00 +0.000 A ATOM 13 C LIG 1 -6.774 3.441 -5.170 0.00 0.00 +0.000 A ATOM 14 C LIG 1 -6.775 2.449 -4.189 0.00 0.00 +0.006 A ATOM 15 C LIG 1 -3.277 2.417 -2.980 0.00 0.00 +0.069 C BRANCH 8 16 ATOM 16 N LIG 1 -5.842 1.653 -1.139 0.00 0.00 -0.304 N ATOM 17 H LIG 1 -5.184 2.107 -0.510 0.00 0.00 +0.149 HD ATOM 18 C LIG 1 -7.184 1.642 -0.836 0.00 0.00 +0.238 C ATOM 19 O LIG 1 -8.005 1.067 -1.557 0.00 0.00 -0.273 OA BRANCH 18 20 ATOM 20 C LIG 1 -7.636 2.331 0.486 0.00 0.00 +0.185 C ATOM 21 N LIG 1 -7.589 1.463 1.669 0.00 0.00 -0.281 N ATOM 22 C LIG 1 -8.470 0.466 2.041 0.00 0.00 +0.237 C ATOM 23 O LIG 1 -8.366 -0.074 3.150 0.00 0.00 -0.274 OA ATOM 24 C LIG 1 -6.601 1.907 2.640 0.00 0.00 +0.136 C ATOM 25 C LIG 1 -6.134 3.198 2.067 0.00 0.00 -0.010 C ATOM 26 C LIG 1 -6.723 3.449 0.892 0.00 0.00 +0.002 C BRANCH 22 27 ATOM 27 C LIG 1 -9.602 0.029 1.071 0.00 0.00 +0.162 C BRANCH 27 28 ATOM 28 C LIG 1 -10.829 0.971 1.143 0.00 0.00 +0.018 C ATOM 29 C LIG 1 -11.676 0.819 2.414 0.00 0.00 +0.006 C ATOM 30 C LIG 1 -12.773 1.891 2.505 0.00 0.00 +0.000 C ATOM 31 C LIG 1 -13.216 2.437 1.145 0.00 0.00 +0.000 C ATOM 32 C LIG 1 -13.139 1.373 0.058 0.00 0.00 +0.000 C ATOM 33 C LIG 1 -11.724 0.807 -0.105 0.00 0.00 +0.006 C ENDBRANCH 27 28 BRANCH 27 34 ATOM 34 N LIG 1 -9.962 -1.360 1.378 0.00 0.00 -0.302 N ATOM 35 H LIG 1 -10.308 -1.521 2.320 0.00 0.00 +0.150 HD ATOM 36 C LIG 1 -9.330 -2.493 0.939 0.00 0.00 +0.230 C ATOM 37 O LIG 1 -9.463 -3.511 1.626 0.00 0.00 -0.274 OA BRANCH 36 38 ATOM 38 C LIG 1 -8.492 -2.465 -0.364 0.00 0.00 +0.137 C ATOM 39 C LIG 1 -9.372 -2.274 -1.597 0.00 0.00 +0.034 C BRANCH 38 40 ATOM 40 N LIG 1 -7.600 -3.658 -0.435 0.00 0.00 -0.309 NA ATOM 41 H LIG 1 -7.292 -3.850 0.523 0.00 0.00 +0.122 HD ATOM 42 C LIG 1 -8.246 -4.869 -0.933 0.00 0.00 +0.101 C ENDBRANCH 38 40 ENDBRANCH 36 38 ENDBRANCH 27 34 ENDBRANCH 22 27 ENDBRANCH 18 20 ENDBRANCH 8 16 ENDBRANCH 6 7 ENDBRANCH 5 6 ENDBRANCH 4 5 ENDBRANCH 2 3 BRANCH 1 43 ATOM 43 C LIG 1 2.070 -1.642 3.827 0.00 0.00 +0.249 C BRANCH 43 44 ATOM 44 O LIG 1 3.422 -1.719 3.384 0.00 0.00 -0.362 OA BRANCH 44 46 ATOM 45 C LIG 1 3.934 -2.360 1.025 0.00 0.00 +0.133 C ATOM 46 C LIG 1 3.690 -2.811 2.499 0.00 0.00 +0.148 C ATOM 47 C LIG 1 4.949 -3.595 2.933 0.00 0.00 +0.069 C ATOM 48 C LIG 1 5.502 -4.071 1.622 0.00 0.00 -0.040 A ATOM 49 C LIG 1 6.472 -5.034 1.413 0.00 0.00 +0.004 A ATOM 50 C LIG 1 6.877 -5.299 0.104 0.00 0.00 +0.000 A ATOM 51 C LIG 1 6.320 -4.593 -0.975 0.00 0.00 +0.000 A ATOM 52 C LIG 1 5.351 -3.612 -0.757 0.00 0.00 +0.006 A ATOM 53 C LIG 1 4.947 -3.364 0.548 0.00 0.00 -0.021 A BRANCH 45 55 ATOM 54 C LIG 1 5.453 -0.377 1.330 0.00 0.00 +0.238 C ATOM 55 N LIG 1 4.331 -0.978 0.793 0.00 0.00 -0.304 N ATOM 56 H LIG 1 3.678 -0.407 0.279 0.00 0.00 +0.149 HD ATOM 57 O LIG 1 6.252 -0.980 2.045 0.00 0.00 -0.273 OA BRANCH 54 60 ATOM 58 C LIG 1 8.177 1.011 0.516 0.00 0.00 +0.237 C ATOM 59 N LIG 1 6.905 1.055 -0.009 0.00 0.00 -0.281 N ATOM 60 C LIG 1 5.736 1.093 0.870 0.00 0.00 +0.185 C ATOM 61 C LIG 1 4.709 1.702 -0.044 0.00 0.00 +0.002 C ATOM 62 C LIG 1 5.171 1.818 -1.296 0.00 0.00 -0.010 C ATOM 63 C LIG 1 6.584 1.353 -1.395 0.00 0.00 +0.136 C ATOM 64 O LIG 1 8.408 1.248 1.704 0.00 0.00 -0.274 OA BRANCH 58 65 ATOM 65 C LIG 1 9.309 0.554 -0.432 0.00 0.00 +0.162 C BRANCH 65 66 ATOM 66 C LIG 1 9.187 -0.959 -0.733 0.00 0.00 +0.018 C ATOM 67 C LIG 1 10.147 -1.367 -1.867 0.00 0.00 +0.006 C ATOM 68 C LIG 1 10.198 -2.884 -2.020 0.00 0.00 +0.000 C ATOM 69 C LIG 1 10.726 -3.562 -0.759 0.00 0.00 +0.000 C ATOM 70 C LIG 1 10.607 -2.699 0.497 0.00 0.00 +0.000 C ATOM 71 C LIG 1 9.331 -1.867 0.507 0.00 0.00 +0.006 C ENDBRANCH 65 66 BRANCH 65 73 ATOM 72 C LIG 1 11.300 1.990 -0.171 0.00 0.00 +0.230 C ATOM 73 N LIG 1 10.579 0.880 0.214 0.00 0.00 -0.302 N ATOM 74 H LIG 1 10.606 0.631 1.194 0.00 0.00 +0.150 HD ATOM 75 O LIG 1 11.073 2.587 -1.226 0.00 0.00 -0.274 OA BRANCH 72 76 ATOM 76 C LIG 1 12.491 2.359 0.752 0.00 0.00 +0.137 C ATOM 77 C LIG 1 12.120 2.422 2.234 0.00 0.00 +0.034 C BRANCH 76 79 ATOM 78 C LIG 1 12.425 4.823 0.579 0.00 0.00 +0.101 C ATOM 79 N LIG 1 13.147 3.598 0.261 0.00 0.00 -0.309 NA ATOM 80 H LIG 1 13.186 3.519 -0.758 0.00 0.00 +0.122 HD ENDBRANCH 76 79 ENDBRANCH 72 76 ENDBRANCH 65 73 ENDBRANCH 58 65 ENDBRANCH 54 60 ENDBRANCH 45 55 ENDBRANCH 44 46 ENDBRANCH 43 44 ENDBRANCH 1 43 TORSDOF 21