REMARK Name = BDB042296 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.828 -0.456 1.821 0.00 0.00 +0.124 A ATOM 2 C LIG 1 -0.982 0.018 0.820 0.00 0.00 +0.091 A ATOM 3 C LIG 1 0.315 0.443 1.134 0.00 0.00 +0.124 A ATOM 4 C LIG 1 0.778 0.345 2.446 0.00 0.00 +0.046 A ATOM 5 C LIG 1 -0.065 -0.126 3.452 0.00 0.00 +0.007 A ATOM 6 C LIG 1 -1.365 -0.519 3.139 0.00 0.00 +0.046 A ENDROOT BRANCH 3 7 ATOM 7 O LIG 1 1.051 0.891 0.068 0.00 0.00 -0.492 OA BRANCH 7 8 ATOM 8 C LIG 1 2.126 1.792 0.348 0.00 0.00 +0.232 C BRANCH 8 9 ATOM 9 C LIG 1 3.471 1.057 0.275 0.00 0.00 +0.029 C ATOM 10 C LIG 1 4.627 1.965 0.696 0.00 0.00 +0.022 C ATOM 11 C LIG 1 5.967 1.216 0.671 0.00 0.00 +0.085 C ATOM 12 N LIG 1 6.032 0.155 -0.346 0.00 0.00 -0.301 NA ATOM 13 C LIG 1 5.216 0.474 -1.517 0.00 0.00 +0.085 C ATOM 14 C LIG 1 3.730 0.489 -1.137 0.00 0.00 +0.022 C BRANCH 12 15 ATOM 15 C LIG 1 7.417 -0.197 -0.707 0.00 0.00 +0.104 C BRANCH 15 16 ATOM 16 C LIG 1 8.246 -0.837 0.454 0.00 0.00 +0.085 C ATOM 17 N LIG 1 9.656 -1.187 0.130 0.00 0.00 -0.287 NA ATOM 18 C LIG 1 9.768 -2.571 -0.357 0.00 0.00 +0.103 C ATOM 19 C LIG 1 9.308 -3.596 0.721 0.00 0.00 +0.065 C ATOM 20 C LIG 1 10.509 -4.161 1.480 0.00 0.00 +0.025 C ATOM 21 N LIG 1 8.367 -3.028 1.718 0.00 0.00 -0.311 NA ATOM 22 H LIG 1 8.935 -2.479 2.369 0.00 0.00 +0.122 HD ATOM 23 C LIG 1 7.473 -2.066 1.043 0.00 0.00 +0.101 C BRANCH 17 24 ATOM 24 C LIG 1 10.388 -0.211 -0.689 0.00 0.00 +0.181 C BRANCH 24 25 ATOM 25 C LIG 1 11.921 -0.324 -0.479 0.00 0.00 +0.234 C ATOM 26 N LIG 1 12.701 0.373 -1.405 0.00 0.00 -0.268 N ATOM 27 C LIG 1 14.077 0.441 -1.428 0.00 0.00 +0.057 A ATOM 28 C LIG 1 14.515 1.257 -2.393 0.00 0.00 +0.048 A ATOM 29 N LIG 1 15.848 1.478 -2.593 0.00 0.00 -0.324 N ATOM 30 H LIG 1 16.178 2.088 -3.330 0.00 0.00 +0.169 HD ATOM 31 C LIG 1 16.827 0.876 -1.829 0.00 0.00 +0.253 A ATOM 32 C LIG 1 16.349 -0.029 -0.727 0.00 0.00 +0.023 A ATOM 33 O LIG 1 18.016 1.058 -2.064 0.00 0.00 -0.268 OA ATOM 34 C LIG 1 13.401 1.879 -3.185 0.00 0.00 +0.023 C ATOM 35 C LIG 1 13.361 3.398 -3.012 0.00 0.00 +0.019 C ATOM 36 C LIG 1 13.490 1.512 -4.668 0.00 0.00 +0.019 C ATOM 37 C LIG 1 15.023 -0.224 -0.572 0.00 0.00 +0.034 A ATOM 38 C LIG 1 12.171 1.208 -2.511 0.00 0.00 +0.126 C ATOM 39 O LIG 1 12.398 -0.958 0.462 0.00 0.00 -0.274 OA BRANCH 32 40 ATOM 40 C LIG 1 17.388 -0.724 0.108 0.00 0.00 +0.075 C BRANCH 40 41 ATOM 41 C LIG 1 17.927 0.138 1.230 0.00 0.00 -0.043 A ATOM 42 C LIG 1 17.201 0.288 2.424 0.00 0.00 +0.007 A ATOM 43 C LIG 1 17.699 1.087 3.453 0.00 0.00 +0.038 A ATOM 44 C LIG 1 18.917 1.736 3.288 0.00 0.00 +0.123 A ATOM 45 F LIG 1 19.395 2.495 4.281 0.00 0.00 -0.205 F ATOM 46 C LIG 1 19.646 1.609 2.111 0.00 0.00 +0.038 A ATOM 47 C LIG 1 19.150 0.813 1.079 0.00 0.00 +0.007 A ENDBRANCH 40 41 ENDBRANCH 32 40 ENDBRANCH 24 25 ENDBRANCH 17 24 ENDBRANCH 15 16 ENDBRANCH 12 15 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 3 7 BRANCH 1 48 ATOM 48 O LIG 1 -3.120 -0.873 1.669 0.00 0.00 -0.492 OA BRANCH 48 49 ATOM 49 C LIG 1 -3.680 -0.935 0.358 0.00 0.00 +0.232 C BRANCH 49 53 ATOM 50 N LIG 1 -7.221 -0.025 -0.242 0.00 0.00 -0.301 NA ATOM 51 C LIG 1 -6.349 -0.528 -1.299 0.00 0.00 +0.085 C ATOM 52 C LIG 1 -5.053 0.284 -1.402 0.00 0.00 +0.022 C ATOM 53 C LIG 1 -4.325 0.403 -0.054 0.00 0.00 +0.029 C ATOM 54 C LIG 1 -5.314 0.937 0.992 0.00 0.00 +0.022 C ATOM 55 C LIG 1 -6.584 0.088 1.069 0.00 0.00 +0.085 C BRANCH 50 56 ATOM 56 C LIG 1 -8.562 -0.638 -0.204 0.00 0.00 +0.104 C BRANCH 56 62 ATOM 57 C LIG 1 -10.358 -5.751 0.981 0.00 0.00 +0.025 C ATOM 58 C LIG 1 -9.777 -4.389 1.376 0.00 0.00 +0.065 C ATOM 59 N LIG 1 -8.363 -4.351 0.925 0.00 0.00 -0.311 NA ATOM 60 H LIG 1 -8.343 -4.743 -0.018 0.00 0.00 +0.122 HD ATOM 61 C LIG 1 -7.946 -2.938 0.797 0.00 0.00 +0.101 C ATOM 62 C LIG 1 -8.723 -2.189 -0.336 0.00 0.00 +0.085 C ATOM 63 N LIG 1 -10.107 -2.723 -0.462 0.00 0.00 -0.287 NA ATOM 64 C LIG 1 -10.647 -3.223 0.807 0.00 0.00 +0.103 C BRANCH 63 65 ATOM 65 C LIG 1 -11.061 -2.010 -1.319 0.00 0.00 +0.181 C BRANCH 65 66 ATOM 66 C LIG 1 -11.816 -0.823 -0.679 0.00 0.00 +0.234 C ATOM 67 N LIG 1 -12.853 -0.304 -1.454 0.00 0.00 -0.268 N ATOM 68 C LIG 1 -13.607 0.815 -1.174 0.00 0.00 +0.057 A ATOM 69 C LIG 1 -14.569 0.997 -2.082 0.00 0.00 +0.048 A ATOM 70 N LIG 1 -15.436 2.049 -2.015 0.00 0.00 -0.324 N ATOM 71 H LIG 1 -16.168 2.170 -2.700 0.00 0.00 +0.169 HD ATOM 72 C LIG 1 -15.384 2.993 -1.013 0.00 0.00 +0.253 A ATOM 73 C LIG 1 -14.284 2.826 -0.002 0.00 0.00 +0.023 A ATOM 74 O LIG 1 -16.191 3.916 -0.966 0.00 0.00 -0.268 OA ATOM 75 C LIG 1 -14.576 -0.050 -3.156 0.00 0.00 +0.023 C ATOM 76 C LIG 1 -15.867 -0.878 -3.125 0.00 0.00 +0.019 C ATOM 77 C LIG 1 -14.350 0.543 -4.551 0.00 0.00 +0.019 C ATOM 78 C LIG 1 -13.447 1.770 -0.112 0.00 0.00 +0.034 A ATOM 79 C LIG 1 -13.355 -0.907 -2.710 0.00 0.00 +0.126 C ATOM 80 O LIG 1 -11.516 -0.372 0.426 0.00 0.00 -0.274 OA BRANCH 73 81 ATOM 81 C LIG 1 -14.137 3.908 1.033 0.00 0.00 +0.075 C BRANCH 81 82 ATOM 82 C LIG 1 -14.696 3.550 2.395 0.00 0.00 -0.043 A ATOM 83 C LIG 1 -16.059 3.252 2.566 0.00 0.00 +0.007 A ATOM 84 C LIG 1 -16.566 2.946 3.832 0.00 0.00 +0.038 A ATOM 85 C LIG 1 -15.716 2.958 4.931 0.00 0.00 +0.123 A ATOM 86 F LIG 1 -16.202 2.681 6.146 0.00 0.00 -0.205 F ATOM 87 C LIG 1 -14.366 3.267 4.789 0.00 0.00 +0.038 A ATOM 88 C LIG 1 -13.855 3.557 3.525 0.00 0.00 +0.007 A ENDBRANCH 81 82 ENDBRANCH 73 81 ENDBRANCH 65 66 ENDBRANCH 63 65 ENDBRANCH 56 62 ENDBRANCH 50 56 ENDBRANCH 49 53 ENDBRANCH 48 49 ENDBRANCH 1 48 TORSDOF 18