REMARK Name = BDB042374 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.598 2.444 -0.114 0.00 0.00 -0.030 A ATOM 2 C LIG 1 -1.683 2.004 -1.441 0.00 0.00 +0.005 A ATOM 3 C LIG 1 -0.567 1.472 -2.086 0.00 0.00 +0.005 A ATOM 4 C LIG 1 0.662 1.357 -1.422 0.00 0.00 -0.030 A ATOM 5 C LIG 1 0.746 1.811 -0.098 0.00 0.00 +0.005 A ATOM 6 C LIG 1 -0.375 2.333 0.556 0.00 0.00 +0.005 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 1.865 0.859 -2.185 0.00 0.00 +0.139 C BRANCH 7 8 ATOM 8 N LIG 1 2.820 0.151 -1.363 0.00 0.00 -0.309 N ATOM 9 H LIG 1 2.617 -0.802 -1.083 0.00 0.00 +0.149 HD ATOM 10 C LIG 1 4.053 0.678 -1.033 0.00 0.00 +0.243 C ATOM 11 O LIG 1 4.413 1.800 -1.369 0.00 0.00 -0.273 OA BRANCH 10 12 ATOM 12 C LIG 1 4.897 -0.271 -0.155 0.00 0.00 +0.217 C ATOM 13 O LIG 1 4.852 -1.618 -0.632 0.00 0.00 -0.365 OA ATOM 14 C LIG 1 5.650 -1.828 -1.805 0.00 0.00 +0.176 C ATOM 15 C LIG 1 6.946 -0.992 -1.864 0.00 0.00 +0.112 C ATOM 16 N LIG 1 7.439 -0.522 -0.557 0.00 0.00 -0.296 NA ATOM 17 C LIG 1 6.342 0.236 0.090 0.00 0.00 +0.125 C BRANCH 16 18 ATOM 18 C LIG 1 7.913 -1.661 0.273 0.00 0.00 +0.104 C BRANCH 18 19 ATOM 19 C LIG 1 9.471 -1.804 0.265 0.00 0.00 +0.085 C ATOM 20 N LIG 1 9.978 -2.118 -1.095 0.00 0.00 -0.287 NA ATOM 21 C LIG 1 10.661 -3.412 -1.186 0.00 0.00 +0.103 C ATOM 22 C LIG 1 9.863 -4.529 -0.454 0.00 0.00 +0.065 C ATOM 23 C LIG 1 10.575 -5.873 -0.603 0.00 0.00 +0.025 C ATOM 24 N LIG 1 9.595 -4.256 0.974 0.00 0.00 -0.311 NA ATOM 25 H LIG 1 10.153 -4.873 1.562 0.00 0.00 +0.122 HD ATOM 26 C LIG 1 9.911 -2.862 1.322 0.00 0.00 +0.101 C BRANCH 20 27 ATOM 27 C LIG 1 10.699 -1.006 -1.740 0.00 0.00 +0.181 C BRANCH 27 28 ATOM 28 C LIG 1 11.901 -0.455 -0.938 0.00 0.00 +0.234 C ATOM 29 N LIG 1 12.077 0.926 -0.966 0.00 0.00 -0.268 N ATOM 30 C LIG 1 13.098 1.641 -0.375 0.00 0.00 +0.060 A ATOM 31 C LIG 1 12.975 2.952 -0.608 0.00 0.00 +0.048 A ATOM 32 N LIG 1 13.886 3.859 -0.141 0.00 0.00 -0.321 N ATOM 33 H LIG 1 13.794 4.847 -0.342 0.00 0.00 +0.169 HD ATOM 34 C LIG 1 14.979 3.494 0.612 0.00 0.00 +0.292 A ATOM 35 C LIG 1 15.117 2.019 0.914 0.00 0.00 +0.194 A ATOM 36 O LIG 1 15.781 4.330 1.010 0.00 0.00 -0.264 OA ATOM 37 C LIG 1 11.771 3.292 -1.435 0.00 0.00 +0.023 C ATOM 38 C LIG 1 10.812 4.233 -0.695 0.00 0.00 +0.019 C ATOM 39 C LIG 1 12.174 3.887 -2.788 0.00 0.00 +0.019 C ATOM 40 C LIG 1 14.213 1.158 0.397 0.00 0.00 +0.077 A ATOM 41 C LIG 1 11.149 1.882 -1.607 0.00 0.00 +0.126 C ATOM 42 O LIG 1 12.666 -1.217 -0.343 0.00 0.00 -0.274 OA BRANCH 35 43 ATOM 43 O LIG 1 16.237 1.645 1.646 0.00 0.00 -0.451 OA BRANCH 43 44 ATOM 44 C LIG 1 16.089 0.683 2.616 0.00 0.00 +0.129 A ATOM 45 C LIG 1 17.025 -0.348 2.638 0.00 0.00 +0.046 A ATOM 46 C LIG 1 16.937 -1.345 3.610 0.00 0.00 +0.004 A ATOM 47 C LIG 1 15.928 -1.297 4.572 0.00 0.00 +0.000 A ATOM 48 C LIG 1 15.004 -0.251 4.559 0.00 0.00 +0.004 A ATOM 49 C LIG 1 15.088 0.745 3.584 0.00 0.00 +0.046 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 50 ATOM 50 C LIG 1 -2.815 3.012 0.568 0.00 0.00 +0.139 C BRANCH 50 52 ATOM 51 C LIG 1 -4.758 1.498 0.303 0.00 0.00 +0.243 C ATOM 52 N LIG 1 -3.694 1.971 1.037 0.00 0.00 -0.309 N ATOM 53 H LIG 1 -3.524 1.549 1.945 0.00 0.00 +0.149 HD ATOM 54 O LIG 1 -5.062 1.946 -0.798 0.00 0.00 -0.273 OA BRANCH 51 57 ATOM 55 N LIG 1 -7.460 -1.180 0.853 0.00 0.00 -0.296 NA ATOM 56 C LIG 1 -6.786 -0.010 0.240 0.00 0.00 +0.125 C ATOM 57 C LIG 1 -5.457 0.298 0.957 0.00 0.00 +0.217 C ATOM 58 O LIG 1 -5.657 0.544 2.357 0.00 0.00 -0.365 OA ATOM 59 C LIG 1 -6.304 -0.578 2.969 0.00 0.00 +0.176 C ATOM 60 C LIG 1 -7.647 -0.900 2.292 0.00 0.00 +0.112 C BRANCH 55 61 ATOM 61 C LIG 1 -8.751 -1.492 0.203 0.00 0.00 +0.104 C BRANCH 61 67 ATOM 62 C LIG 1 -9.432 -6.112 -2.198 0.00 0.00 +0.025 C ATOM 63 C LIG 1 -9.481 -4.768 -1.474 0.00 0.00 +0.065 C ATOM 64 N LIG 1 -8.141 -4.487 -0.926 0.00 0.00 -0.311 NA ATOM 65 H LIG 1 -8.220 -4.426 0.087 0.00 0.00 +0.122 HD ATOM 66 C LIG 1 -7.647 -3.184 -1.401 0.00 0.00 +0.101 C ATOM 67 C LIG 1 -8.656 -1.996 -1.272 0.00 0.00 +0.085 C ATOM 68 N LIG 1 -10.031 -2.343 -1.754 0.00 0.00 -0.287 NA ATOM 69 C LIG 1 -10.053 -3.664 -2.406 0.00 0.00 +0.103 C BRANCH 68 70 ATOM 70 C LIG 1 -10.580 -1.315 -2.662 0.00 0.00 +0.181 C BRANCH 70 71 ATOM 71 C LIG 1 -11.046 -0.076 -1.893 0.00 0.00 +0.234 C ATOM 72 N LIG 1 -12.225 -0.204 -1.163 0.00 0.00 -0.268 N ATOM 73 C LIG 1 -12.887 0.791 -0.478 0.00 0.00 +0.060 A ATOM 74 C LIG 1 -14.014 0.337 0.082 0.00 0.00 +0.048 A ATOM 75 N LIG 1 -14.856 1.155 0.778 0.00 0.00 -0.321 N ATOM 76 H LIG 1 -15.726 0.813 1.159 0.00 0.00 +0.169 HD ATOM 77 C LIG 1 -14.637 2.512 0.917 0.00 0.00 +0.292 A ATOM 78 C LIG 1 -13.337 3.030 0.331 0.00 0.00 +0.194 A ATOM 79 O LIG 1 -15.477 3.219 1.462 0.00 0.00 -0.264 OA ATOM 80 C LIG 1 -14.246 -1.123 -0.163 0.00 0.00 +0.023 C ATOM 81 C LIG 1 -14.229 -1.926 1.140 0.00 0.00 +0.019 C ATOM 82 C LIG 1 -15.541 -1.377 -0.936 0.00 0.00 +0.019 C ATOM 83 C LIG 1 -12.540 2.179 -0.347 0.00 0.00 +0.077 A ATOM 84 C LIG 1 -13.004 -1.454 -1.034 0.00 0.00 +0.126 C ATOM 85 O LIG 1 -10.389 0.965 -1.972 0.00 0.00 -0.274 OA BRANCH 78 86 ATOM 86 O LIG 1 -13.008 4.380 0.395 0.00 0.00 -0.451 OA BRANCH 86 87 ATOM 87 C LIG 1 -13.142 5.010 1.606 0.00 0.00 +0.129 A ATOM 88 C LIG 1 -12.360 4.636 2.701 0.00 0.00 +0.046 A ATOM 89 C LIG 1 -12.483 5.337 3.904 0.00 0.00 +0.004 A ATOM 90 C LIG 1 -13.369 6.408 3.999 0.00 0.00 +0.000 A ATOM 91 C LIG 1 -14.133 6.787 2.895 0.00 0.00 +0.004 A ATOM 92 C LIG 1 -14.020 6.088 1.695 0.00 0.00 +0.046 A ENDBRANCH 86 87 ENDBRANCH 78 86 ENDBRANCH 70 71 ENDBRANCH 68 70 ENDBRANCH 61 67 ENDBRANCH 55 61 ENDBRANCH 51 57 ENDBRANCH 50 52 ENDBRANCH 1 50 TORSDOF 18