REMARK Name = BDB042370 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.911 1.326 -0.550 0.00 0.00 -0.030 A ATOM 2 C LIG 1 1.335 0.086 -0.250 0.00 0.00 +0.005 A ATOM 3 C LIG 1 0.019 -0.001 0.212 0.00 0.00 +0.005 A ATOM 4 C LIG 1 -0.747 1.164 0.407 0.00 0.00 -0.030 A ATOM 5 C LIG 1 -0.185 2.408 0.082 0.00 0.00 +0.005 A ATOM 6 C LIG 1 1.129 2.487 -0.388 0.00 0.00 +0.005 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 -2.157 1.059 0.910 0.00 0.00 +0.139 C BRANCH 7 8 ATOM 8 N LIG 1 -3.051 0.670 -0.152 0.00 0.00 -0.309 N ATOM 9 H LIG 1 -2.982 -0.266 -0.550 0.00 0.00 +0.149 HD ATOM 10 C LIG 1 -3.834 1.567 -0.839 0.00 0.00 +0.243 C ATOM 11 O LIG 1 -3.882 2.765 -0.569 0.00 0.00 -0.273 OA BRANCH 10 12 ATOM 12 C LIG 1 -4.676 0.932 -1.959 0.00 0.00 +0.217 C ATOM 13 O LIG 1 -4.422 -0.488 -2.031 0.00 0.00 -0.365 OA ATOM 14 C LIG 1 -5.580 -1.256 -2.373 0.00 0.00 +0.176 C ATOM 15 C LIG 1 -6.536 -0.502 -3.308 0.00 0.00 +0.112 C ATOM 16 N LIG 1 -7.048 0.727 -2.705 0.00 0.00 -0.296 NA ATOM 17 C LIG 1 -6.159 1.280 -1.680 0.00 0.00 +0.125 C BRANCH 16 18 ATOM 18 C LIG 1 -8.494 0.745 -2.398 0.00 0.00 +0.104 C BRANCH 18 19 ATOM 19 C LIG 1 -9.063 -0.390 -1.480 0.00 0.00 +0.085 C ATOM 20 N LIG 1 -10.538 -0.632 -1.558 0.00 0.00 -0.287 NA ATOM 21 C LIG 1 -10.815 -1.914 -0.849 0.00 0.00 +0.103 C ATOM 22 C LIG 1 -10.189 -1.980 0.577 0.00 0.00 +0.065 C ATOM 23 C LIG 1 -9.141 -3.087 0.699 0.00 0.00 +0.025 C ATOM 24 N LIG 1 -9.632 -0.677 1.007 0.00 0.00 -0.311 NA ATOM 25 H LIG 1 -10.422 -0.028 1.008 0.00 0.00 +0.122 HD ATOM 26 C LIG 1 -8.674 -0.151 0.012 0.00 0.00 +0.101 C BRANCH 20 27 ATOM 27 C LIG 1 -11.053 -0.618 -2.945 0.00 0.00 +0.181 C BRANCH 27 28 ATOM 28 C LIG 1 -12.438 -1.249 -3.128 0.00 0.00 +0.234 C ATOM 29 N LIG 1 -13.557 -0.420 -3.169 0.00 0.00 -0.268 N ATOM 30 C LIG 1 -14.044 0.322 -2.099 0.00 0.00 +0.060 A ATOM 31 C LIG 1 -15.382 0.376 -2.118 0.00 0.00 +0.048 A ATOM 32 N LIG 1 -16.101 0.961 -1.115 0.00 0.00 -0.321 N ATOM 33 H LIG 1 -17.110 1.000 -1.139 0.00 0.00 +0.169 HD ATOM 34 C LIG 1 -15.506 1.528 -0.005 0.00 0.00 +0.292 A ATOM 35 C LIG 1 -13.989 1.471 0.035 0.00 0.00 +0.194 A ATOM 36 O LIG 1 -16.194 2.055 0.866 0.00 0.00 -0.264 OA ATOM 37 C LIG 1 -15.990 -0.343 -3.284 0.00 0.00 +0.023 C ATOM 38 C LIG 1 -16.827 -1.544 -2.828 0.00 0.00 +0.019 C ATOM 39 C LIG 1 -16.807 0.602 -4.167 0.00 0.00 +0.019 C ATOM 40 C LIG 1 -13.329 0.921 -1.002 0.00 0.00 +0.077 A ATOM 41 C LIG 1 -14.708 -0.830 -4.004 0.00 0.00 +0.126 C ATOM 42 O LIG 1 -12.534 -2.471 -3.305 0.00 0.00 -0.274 OA BRANCH 35 43 ATOM 43 O LIG 1 -13.272 2.076 1.073 0.00 0.00 -0.451 OA BRANCH 43 44 ATOM 44 C LIG 1 -13.710 1.861 2.354 0.00 0.00 +0.129 A ATOM 45 C LIG 1 -13.916 0.577 2.871 0.00 0.00 +0.049 A ATOM 46 C LIG 1 -14.359 0.425 4.183 0.00 0.00 +0.042 A ATOM 47 C LIG 1 -14.584 1.548 4.968 0.00 0.00 +0.124 A ATOM 48 F LIG 1 -15.024 1.402 6.223 0.00 0.00 -0.205 F ATOM 49 C LIG 1 -14.364 2.829 4.467 0.00 0.00 +0.042 A ATOM 50 C LIG 1 -13.911 2.984 3.161 0.00 0.00 +0.049 A ENDBRANCH 43 44 ENDBRANCH 35 43 ENDBRANCH 27 28 ENDBRANCH 20 27 ENDBRANCH 18 19 ENDBRANCH 16 18 ENDBRANCH 10 12 ENDBRANCH 7 8 ENDBRANCH 4 7 BRANCH 1 51 ATOM 51 C LIG 1 3.360 1.422 -0.970 0.00 0.00 +0.139 C BRANCH 51 53 ATOM 52 C LIG 1 5.485 1.633 0.275 0.00 0.00 +0.243 C ATOM 53 N LIG 1 4.150 1.940 0.140 0.00 0.00 -0.309 N ATOM 54 H LIG 1 3.987 2.925 0.318 0.00 0.00 +0.149 HD ATOM 55 O LIG 1 6.241 2.603 0.461 0.00 0.00 -0.273 OA BRANCH 52 58 ATOM 56 N LIG 1 7.732 -1.462 0.982 0.00 0.00 -0.296 NA ATOM 57 C LIG 1 7.341 -0.118 0.460 0.00 0.00 +0.125 C ATOM 58 C LIG 1 5.828 0.171 0.622 0.00 0.00 +0.217 C ATOM 59 O LIG 1 5.078 -0.830 -0.078 0.00 0.00 -0.365 OA ATOM 60 C LIG 1 5.356 -2.137 0.458 0.00 0.00 +0.176 C ATOM 61 C LIG 1 6.854 -2.465 0.339 0.00 0.00 +0.112 C BRANCH 56 62 ATOM 62 C LIG 1 7.695 -1.578 2.457 0.00 0.00 +0.104 C BRANCH 62 68 ATOM 63 C LIG 1 10.771 1.658 4.766 0.00 0.00 +0.025 C ATOM 64 C LIG 1 10.339 0.311 5.368 0.00 0.00 +0.065 C ATOM 65 N LIG 1 8.893 0.299 5.635 0.00 0.00 -0.311 NA ATOM 66 H LIG 1 8.524 1.245 5.529 0.00 0.00 +0.122 HD ATOM 67 C LIG 1 8.169 -0.616 4.737 0.00 0.00 +0.101 C ATOM 68 C LIG 1 8.674 -0.643 3.252 0.00 0.00 +0.085 C ATOM 69 N LIG 1 10.144 -0.873 3.166 0.00 0.00 -0.287 NA ATOM 70 C LIG 1 10.815 -0.859 4.469 0.00 0.00 +0.103 C BRANCH 69 71 ATOM 71 C LIG 1 10.679 -1.866 2.232 0.00 0.00 +0.181 C BRANCH 71 72 ATOM 72 C LIG 1 11.387 -1.155 1.052 0.00 0.00 +0.234 C ATOM 73 N LIG 1 12.761 -0.946 1.165 0.00 0.00 -0.268 N ATOM 74 C LIG 1 13.527 -0.122 0.362 0.00 0.00 +0.060 A ATOM 75 C LIG 1 14.807 -0.111 0.759 0.00 0.00 +0.048 A ATOM 76 N LIG 1 15.729 0.739 0.205 0.00 0.00 -0.321 N ATOM 77 H LIG 1 16.662 0.814 0.599 0.00 0.00 +0.169 HD ATOM 78 C LIG 1 15.364 1.716 -0.701 0.00 0.00 +0.292 A ATOM 79 C LIG 1 13.994 1.552 -1.319 0.00 0.00 +0.194 A ATOM 80 O LIG 1 16.052 2.712 -0.885 0.00 0.00 -0.264 OA ATOM 81 C LIG 1 15.070 -1.006 1.933 0.00 0.00 +0.023 C ATOM 82 C LIG 1 15.474 -0.189 3.173 0.00 0.00 +0.019 C ATOM 83 C LIG 1 16.128 -2.062 1.628 0.00 0.00 +0.019 C ATOM 84 C LIG 1 13.109 0.716 -0.728 0.00 0.00 +0.077 A ATOM 85 C LIG 1 13.662 -1.631 2.120 0.00 0.00 +0.126 C ATOM 86 O LIG 1 10.736 -0.820 0.063 0.00 0.00 -0.274 OA BRANCH 79 87 ATOM 87 O LIG 1 13.646 2.351 -2.392 0.00 0.00 -0.451 OA BRANCH 87 88 ATOM 88 C LIG 1 13.823 1.785 -3.638 0.00 0.00 +0.129 A ATOM 89 C LIG 1 12.725 1.776 -4.500 0.00 0.00 +0.049 A ATOM 90 C LIG 1 12.858 1.236 -5.787 0.00 0.00 +0.042 A ATOM 91 C LIG 1 14.095 0.742 -6.193 0.00 0.00 +0.124 A ATOM 92 F LIG 1 14.227 0.209 -7.411 0.00 0.00 -0.205 F ATOM 93 C LIG 1 15.199 0.751 -5.335 0.00 0.00 +0.042 A ATOM 94 C LIG 1 15.069 1.301 -4.064 0.00 0.00 +0.049 A ENDBRANCH 87 88 ENDBRANCH 79 87 ENDBRANCH 71 72 ENDBRANCH 69 71 ENDBRANCH 62 68 ENDBRANCH 56 62 ENDBRANCH 52 58 ENDBRANCH 51 53 ENDBRANCH 1 51 TORSDOF 18