REMARK Name = BDB042258 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.306 -1.676 1.533 0.00 0.00 +0.124 A ATOM 2 C LIG 1 0.222 -1.235 0.773 0.00 0.00 +0.091 A ATOM 3 C LIG 1 -1.053 -1.217 1.341 0.00 0.00 +0.124 A ATOM 4 C LIG 1 -1.249 -1.656 2.650 0.00 0.00 +0.046 A ATOM 5 C LIG 1 -0.157 -2.061 3.418 0.00 0.00 +0.007 A ATOM 6 C LIG 1 1.122 -2.057 2.862 0.00 0.00 +0.046 A ENDROOT BRANCH 3 7 ATOM 7 O LIG 1 -2.164 -0.867 0.623 0.00 0.00 -0.489 OA BRANCH 7 8 ATOM 8 C LIG 1 -2.122 0.492 0.162 0.00 0.00 +0.261 C BRANCH 8 9 ATOM 9 C LIG 1 -3.248 0.724 -0.854 0.00 0.00 +0.170 C ATOM 10 O LIG 1 -2.909 0.041 -2.081 0.00 0.00 -0.371 OA ATOM 11 C LIG 1 -3.848 -0.974 -2.423 0.00 0.00 +0.175 C ATOM 12 C LIG 1 -5.283 -0.421 -2.489 0.00 0.00 +0.112 C ATOM 13 N LIG 1 -5.659 0.444 -1.347 0.00 0.00 -0.296 NA ATOM 14 C LIG 1 -4.644 0.358 -0.283 0.00 0.00 +0.119 C BRANCH 13 15 ATOM 15 C LIG 1 -7.035 0.181 -0.893 0.00 0.00 +0.104 C BRANCH 15 16 ATOM 16 C LIG 1 -7.648 1.208 0.120 0.00 0.00 +0.085 C ATOM 17 N LIG 1 -9.049 0.934 0.585 0.00 0.00 -0.287 NA ATOM 18 C LIG 1 -9.835 2.185 0.706 0.00 0.00 +0.103 C ATOM 19 C LIG 1 -9.052 3.379 1.304 0.00 0.00 +0.065 C ATOM 20 C LIG 1 -8.742 3.151 2.788 0.00 0.00 +0.025 C ATOM 21 N LIG 1 -7.818 3.712 0.566 0.00 0.00 -0.311 NA ATOM 22 H LIG 1 -7.053 3.813 1.232 0.00 0.00 +0.122 HD ATOM 23 C LIG 1 -7.462 2.665 -0.407 0.00 0.00 +0.101 C BRANCH 17 24 ATOM 24 C LIG 1 -9.796 -0.079 -0.193 0.00 0.00 +0.181 C BRANCH 24 25 ATOM 25 C LIG 1 -11.172 -0.431 0.426 0.00 0.00 +0.234 C ATOM 26 N LIG 1 -12.170 -0.791 -0.479 0.00 0.00 -0.268 N ATOM 27 C LIG 1 -13.489 -1.053 -0.182 0.00 0.00 +0.057 A ATOM 28 C LIG 1 -14.166 -1.463 -1.260 0.00 0.00 +0.048 A ATOM 29 N LIG 1 -15.496 -1.767 -1.201 0.00 0.00 -0.324 N ATOM 30 H LIG 1 -15.998 -2.087 -2.019 0.00 0.00 +0.169 HD ATOM 31 C LIG 1 -16.234 -1.668 -0.041 0.00 0.00 +0.253 A ATOM 32 C LIG 1 -15.491 -1.185 1.175 0.00 0.00 +0.023 A ATOM 33 O LIG 1 -17.423 -1.968 -0.012 0.00 0.00 -0.268 OA ATOM 34 C LIG 1 -13.314 -1.551 -2.491 0.00 0.00 +0.023 C ATOM 35 C LIG 1 -13.843 -0.679 -3.632 0.00 0.00 +0.019 C ATOM 36 C LIG 1 -13.148 -3.003 -2.955 0.00 0.00 +0.019 C ATOM 37 C LIG 1 -14.170 -0.922 1.078 0.00 0.00 +0.034 A ATOM 38 C LIG 1 -11.975 -0.988 -1.935 0.00 0.00 +0.126 C ATOM 39 O LIG 1 -11.342 -0.418 1.647 0.00 0.00 -0.274 OA BRANCH 32 40 ATOM 40 C LIG 1 -16.270 -1.067 2.454 0.00 0.00 +0.075 C BRANCH 40 41 ATOM 41 C LIG 1 -16.953 0.276 2.607 0.00 0.00 -0.043 A ATOM 42 C LIG 1 -18.254 0.476 2.118 0.00 0.00 +0.007 A ATOM 43 C LIG 1 -18.869 1.722 2.242 0.00 0.00 +0.038 A ATOM 44 C LIG 1 -18.188 2.766 2.854 0.00 0.00 +0.123 A ATOM 45 F LIG 1 -18.782 3.961 2.979 0.00 0.00 -0.205 F ATOM 46 C LIG 1 -16.898 2.591 3.339 0.00 0.00 +0.038 A ATOM 47 C LIG 1 -16.278 1.347 3.213 0.00 0.00 +0.007 A ENDBRANCH 40 41 ENDBRANCH 32 40 ENDBRANCH 24 25 ENDBRANCH 17 24 ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 3 7 BRANCH 1 48 ATOM 48 O LIG 1 2.588 -1.692 1.058 0.00 0.00 -0.489 OA BRANCH 48 49 ATOM 49 C LIG 1 2.750 -2.420 -0.170 0.00 0.00 +0.261 C BRANCH 49 52 ATOM 50 N LIG 1 5.752 -0.388 -1.436 0.00 0.00 -0.296 NA ATOM 51 C LIG 1 5.001 -1.271 -0.531 0.00 0.00 +0.119 C ATOM 52 C LIG 1 3.621 -1.619 -1.148 0.00 0.00 +0.170 C ATOM 53 O LIG 1 2.875 -0.480 -1.623 0.00 0.00 -0.371 OA ATOM 54 C LIG 1 3.489 0.762 -1.284 0.00 0.00 +0.175 C ATOM 55 C LIG 1 4.960 0.824 -1.741 0.00 0.00 +0.112 C BRANCH 50 56 ATOM 56 C LIG 1 7.107 -0.058 -0.962 0.00 0.00 +0.104 C BRANCH 56 62 ATOM 57 C LIG 1 9.284 -4.459 -0.925 0.00 0.00 +0.025 C ATOM 58 C LIG 1 10.020 -3.250 -1.513 0.00 0.00 +0.065 C ATOM 59 N LIG 1 9.312 -2.727 -2.683 0.00 0.00 -0.311 NA ATOM 60 H LIG 1 9.072 -3.472 -3.335 0.00 0.00 +0.122 HD ATOM 61 C LIG 1 8.105 -1.965 -2.325 0.00 0.00 +0.101 C ATOM 62 C LIG 1 8.108 -1.261 -0.928 0.00 0.00 +0.085 C ATOM 63 N LIG 1 9.502 -0.912 -0.536 0.00 0.00 -0.287 NA ATOM 64 C LIG 1 10.309 -2.160 -0.434 0.00 0.00 +0.103 C BRANCH 63 65 ATOM 65 C LIG 1 9.590 -0.123 0.709 0.00 0.00 +0.181 C BRANCH 65 66 ATOM 66 C LIG 1 11.041 0.194 1.119 0.00 0.00 +0.234 C ATOM 67 N LIG 1 11.744 1.083 0.317 0.00 0.00 -0.268 N ATOM 68 C LIG 1 13.023 1.544 0.527 0.00 0.00 +0.057 A ATOM 69 C LIG 1 13.407 2.397 -0.429 0.00 0.00 +0.048 A ATOM 70 N LIG 1 14.637 2.990 -0.414 0.00 0.00 -0.324 N ATOM 71 H LIG 1 14.910 3.648 -1.133 0.00 0.00 +0.169 HD ATOM 72 C LIG 1 15.564 2.758 0.580 0.00 0.00 +0.253 A ATOM 73 C LIG 1 15.156 1.778 1.647 0.00 0.00 +0.023 A ATOM 74 O LIG 1 16.648 3.332 0.592 0.00 0.00 -0.268 OA ATOM 75 C LIG 1 12.349 2.624 -1.467 0.00 0.00 +0.023 C ATOM 76 C LIG 1 12.826 2.242 -2.870 0.00 0.00 +0.019 C ATOM 77 C LIG 1 11.839 4.068 -1.445 0.00 0.00 +0.019 C ATOM 78 C LIG 1 13.924 1.230 1.602 0.00 0.00 +0.034 A ATOM 79 C LIG 1 11.251 1.642 -0.966 0.00 0.00 +0.126 C ATOM 80 O LIG 1 11.495 -0.330 2.139 0.00 0.00 -0.274 OA BRANCH 73 81 ATOM 81 C LIG 1 16.149 1.497 2.736 0.00 0.00 +0.075 C BRANCH 81 82 ATOM 82 C LIG 1 17.151 0.427 2.357 0.00 0.00 -0.043 A ATOM 83 C LIG 1 16.833 -0.933 2.501 0.00 0.00 +0.007 A ATOM 84 C LIG 1 17.756 -1.913 2.137 0.00 0.00 +0.038 A ATOM 85 C LIG 1 18.993 -1.536 1.627 0.00 0.00 +0.123 A ATOM 86 F LIG 1 19.877 -2.479 1.280 0.00 0.00 -0.205 F ATOM 87 C LIG 1 19.324 -0.195 1.470 0.00 0.00 +0.038 A ATOM 88 C LIG 1 18.402 0.785 1.829 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 52 ENDBRANCH 48 49 ENDBRANCH 1 48 TORSDOF 18