REMARK Name = BDB055903 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -5.311 -1.386 0.446 0.00 0.00 +0.176 C ATOM 2 C LIG 1 -5.660 -0.296 1.462 0.00 0.00 +0.238 C ATOM 3 O LIG 1 -5.389 0.887 1.238 0.00 0.00 -0.273 OA ATOM 4 N LIG 1 -6.452 -0.706 2.548 0.00 0.00 -0.285 N ATOM 5 C LIG 1 -5.954 -1.691 3.519 0.00 0.00 +0.078 C ATOM 6 C LIG 1 -5.423 -0.846 4.697 0.00 0.00 +0.025 C ATOM 7 C LIG 1 -5.961 0.574 4.452 0.00 0.00 +0.034 C ATOM 8 C LIG 1 -5.100 -2.886 3.095 0.00 0.00 +0.041 C ATOM 9 C LIG 1 -3.607 -2.681 2.852 0.00 0.00 +0.111 C ATOM 10 N LIG 1 -3.217 -1.692 1.855 0.00 0.00 -0.283 N ATOM 11 C LIG 1 -2.427 -0.621 2.268 0.00 0.00 +0.305 C ATOM 12 N LIG 1 -1.724 0.034 1.260 0.00 0.00 -0.282 N ATOM 13 C LIG 1 -0.721 -0.793 0.566 0.00 0.00 +0.128 C ATOM 14 C LIG 1 0.338 0.041 -0.164 0.00 0.00 +0.128 C ATOM 15 N LIG 1 1.048 0.926 0.777 0.00 0.00 -0.282 N ATOM 16 C LIG 1 2.408 0.794 1.034 0.00 0.00 +0.305 C ATOM 17 N LIG 1 3.176 0.299 -0.016 0.00 0.00 -0.283 N ATOM 18 C LIG 1 4.421 -0.376 0.363 0.00 0.00 +0.141 C ATOM 19 C LIG 1 4.950 -1.337 -0.706 0.00 0.00 +0.176 C ATOM 20 C LIG 1 6.350 -0.874 -1.117 0.00 0.00 +0.238 C ATOM 21 O LIG 1 7.362 -1.466 -0.725 0.00 0.00 -0.273 OA ATOM 22 N LIG 1 6.435 0.243 -1.925 0.00 0.00 -0.285 N ATOM 23 C LIG 1 5.362 0.981 -2.607 0.00 0.00 +0.078 C ATOM 24 C LIG 1 6.122 1.988 -3.491 0.00 0.00 +0.025 C ATOM 25 C LIG 1 7.463 1.325 -3.749 0.00 0.00 +0.034 C ATOM 26 C LIG 1 4.380 1.757 -1.708 0.00 0.00 +0.041 C ATOM 27 C LIG 1 7.752 0.630 -2.424 0.00 0.00 +0.162 C ATOM 28 C LIG 1 3.116 0.981 -1.315 0.00 0.00 +0.111 C ATOM 29 O LIG 1 2.896 1.048 2.135 0.00 0.00 -0.252 OA ATOM 30 C LIG 1 0.224 1.464 1.873 0.00 0.00 +0.128 C ATOM 31 C LIG 1 -1.276 1.403 1.562 0.00 0.00 +0.128 C ATOM 32 O LIG 1 -2.322 -0.294 3.449 0.00 0.00 -0.252 OA ATOM 33 C LIG 1 -7.017 0.372 3.372 0.00 0.00 +0.162 C ATOM 34 C LIG 1 -3.822 -1.768 0.518 0.00 0.00 +0.141 C ENDROOT BRANCH 1 36 ATOM 35 C LIG 1 -5.700 -1.652 -1.997 0.00 0.00 +0.230 C ATOM 36 N LIG 1 -5.667 -0.862 -0.871 0.00 0.00 -0.301 N ATOM 37 H LIG 1 -5.566 0.142 -1.035 0.00 0.00 +0.150 HD ATOM 38 O LIG 1 -5.604 -2.874 -1.945 0.00 0.00 -0.274 OA BRANCH 35 39 ATOM 39 C LIG 1 -5.923 -0.844 -3.295 0.00 0.00 +0.137 C ATOM 40 C LIG 1 -5.523 -1.677 -4.511 0.00 0.00 +0.034 C BRANCH 39 42 ATOM 41 C LIG 1 -5.630 1.441 -4.110 0.00 0.00 +0.101 C ATOM 42 N LIG 1 -5.140 0.414 -3.200 0.00 0.00 -0.309 NA ATOM 43 H LIG 1 -4.162 0.214 -3.414 0.00 0.00 +0.122 HD ENDBRANCH 39 42 ENDBRANCH 35 39 ENDBRANCH 1 36 BRANCH 19 44 ATOM 44 N LIG 1 5.037 -2.714 -0.221 0.00 0.00 -0.301 N ATOM 45 H LIG 1 5.588 -2.882 0.619 0.00 0.00 +0.150 HD ATOM 46 C LIG 1 4.974 -3.776 -1.104 0.00 0.00 +0.230 C ATOM 47 O LIG 1 4.571 -3.667 -2.259 0.00 0.00 -0.274 OA BRANCH 46 48 ATOM 48 C LIG 1 5.491 -5.101 -0.502 0.00 0.00 +0.137 C ATOM 49 C LIG 1 5.465 -6.249 -1.511 0.00 0.00 +0.034 C BRANCH 48 50 ATOM 50 N LIG 1 4.804 -5.417 0.778 0.00 0.00 -0.309 NA ATOM 51 H LIG 1 5.212 -6.268 1.161 0.00 0.00 +0.122 HD ATOM 52 C LIG 1 3.364 -5.625 0.635 0.00 0.00 +0.101 C ENDBRANCH 48 50 ENDBRANCH 46 48 ENDBRANCH 19 44 BRANCH 27 53 ATOM 53 C LIG 1 8.469 1.570 -1.433 0.00 0.00 +0.234 C ATOM 54 N LIG 1 9.819 1.694 -1.686 0.00 0.00 -0.303 N ATOM 55 H LIG 1 10.257 0.942 -2.193 0.00 0.00 +0.150 HD ATOM 56 O LIG 1 7.870 2.176 -0.549 0.00 0.00 -0.274 OA BRANCH 54 57 ATOM 57 C LIG 1 10.735 2.530 -0.914 0.00 0.00 +0.134 C BRANCH 57 58 ATOM 58 C LIG 1 10.309 3.991 -0.842 0.00 0.00 -0.023 A ATOM 59 C LIG 1 10.549 4.845 -1.934 0.00 0.00 +0.006 A ATOM 60 C LIG 1 10.149 6.182 -1.901 0.00 0.00 +0.000 A ATOM 61 C LIG 1 9.502 6.686 -0.777 0.00 0.00 +0.000 A ATOM 62 C LIG 1 9.242 5.854 0.310 0.00 0.00 +0.000 A ATOM 63 C LIG 1 9.641 4.516 0.276 0.00 0.00 +0.006 A ENDBRANCH 57 58 BRANCH 57 64 ATOM 64 C LIG 1 11.251 1.907 0.380 0.00 0.00 -0.023 A ATOM 65 C LIG 1 10.528 0.962 1.125 0.00 0.00 +0.006 A ATOM 66 C LIG 1 11.054 0.425 2.303 0.00 0.00 +0.000 A ATOM 67 C LIG 1 12.304 0.828 2.763 0.00 0.00 +0.000 A ATOM 68 C LIG 1 13.033 1.774 2.047 0.00 0.00 +0.000 A ATOM 69 C LIG 1 12.510 2.310 0.869 0.00 0.00 +0.006 A ENDBRANCH 57 64 ENDBRANCH 54 57 ENDBRANCH 27 53 BRANCH 33 70 ATOM 70 C LIG 1 -7.605 1.659 2.759 0.00 0.00 +0.234 C ATOM 71 N LIG 1 -8.429 1.588 1.666 0.00 0.00 -0.303 N ATOM 72 H LIG 1 -8.850 2.485 1.484 0.00 0.00 +0.150 HD ATOM 73 O LIG 1 -7.490 2.756 3.311 0.00 0.00 -0.274 OA BRANCH 71 74 ATOM 74 C LIG 1 -9.112 0.409 1.146 0.00 0.00 +0.134 C BRANCH 74 75 ATOM 75 C LIG 1 -10.370 0.140 1.965 0.00 0.00 -0.023 A ATOM 76 C LIG 1 -10.533 -1.096 2.618 0.00 0.00 +0.006 A ATOM 77 C LIG 1 -11.681 -1.360 3.367 0.00 0.00 +0.000 A ATOM 78 C LIG 1 -12.680 -0.393 3.471 0.00 0.00 +0.000 A ATOM 79 C LIG 1 -12.533 0.834 2.828 0.00 0.00 +0.000 A ATOM 80 C LIG 1 -11.386 1.101 2.077 0.00 0.00 +0.006 A ENDBRANCH 74 75 BRANCH 74 81 ATOM 81 C LIG 1 -9.398 0.474 -0.353 0.00 0.00 -0.023 A ATOM 82 C LIG 1 -9.807 -0.704 -1.011 0.00 0.00 +0.006 A ATOM 83 C LIG 1 -10.085 -0.709 -2.380 0.00 0.00 +0.000 A ATOM 84 C LIG 1 -9.965 0.466 -3.116 0.00 0.00 +0.000 A ATOM 85 C LIG 1 -9.560 1.642 -2.488 0.00 0.00 +0.000 A ATOM 86 C LIG 1 -9.270 1.644 -1.120 0.00 0.00 +0.006 A ENDBRANCH 74 81 ENDBRANCH 71 74 ENDBRANCH 33 70 TORSDOF 14