REMARK Name = BDB042280 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.086 0.528 1.415 0.00 0.00 -0.030 A ATOM 2 C LIG 1 0.712 1.640 1.710 0.00 0.00 +0.005 A ATOM 3 C LIG 1 1.322 2.364 0.683 0.00 0.00 +0.005 A ATOM 4 C LIG 1 1.140 1.996 -0.659 0.00 0.00 -0.030 A ATOM 5 C LIG 1 0.338 0.888 -0.953 0.00 0.00 +0.005 A ATOM 6 C LIG 1 -0.270 0.162 0.075 0.00 0.00 +0.005 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 1.837 2.760 -1.756 0.00 0.00 +0.139 C BRANCH 7 8 ATOM 8 N LIG 1 3.185 2.265 -1.937 0.00 0.00 -0.309 N ATOM 9 H LIG 1 3.281 1.348 -2.349 0.00 0.00 +0.149 HD ATOM 10 C LIG 1 4.241 2.810 -1.230 0.00 0.00 +0.243 C ATOM 11 O LIG 1 4.123 3.835 -0.559 0.00 0.00 -0.273 OA BRANCH 10 12 ATOM 12 C LIG 1 5.580 2.040 -1.366 0.00 0.00 +0.217 C ATOM 13 O LIG 1 6.730 2.745 -0.892 0.00 0.00 -0.365 OA ATOM 14 C LIG 1 6.755 2.886 0.537 0.00 0.00 +0.176 C ATOM 15 C LIG 1 6.093 1.716 1.292 0.00 0.00 +0.112 C ATOM 16 N LIG 1 6.163 0.427 0.571 0.00 0.00 -0.296 NA ATOM 17 C LIG 1 5.493 0.616 -0.741 0.00 0.00 +0.125 C BRANCH 16 18 ATOM 18 C LIG 1 7.558 -0.042 0.402 0.00 0.00 +0.104 C BRANCH 18 19 ATOM 19 C LIG 1 8.263 -0.490 1.728 0.00 0.00 +0.085 C ATOM 20 N LIG 1 9.712 -0.822 1.512 0.00 0.00 -0.287 NA ATOM 21 C LIG 1 10.264 -1.453 2.742 0.00 0.00 +0.103 C ATOM 22 C LIG 1 9.450 -2.679 3.218 0.00 0.00 +0.065 C ATOM 23 C LIG 1 10.074 -3.281 4.477 0.00 0.00 +0.025 C ATOM 24 N LIG 1 8.058 -2.306 3.506 0.00 0.00 -0.311 NA ATOM 25 H LIG 1 7.526 -3.138 3.758 0.00 0.00 +0.122 HD ATOM 26 C LIG 1 7.459 -1.698 2.309 0.00 0.00 +0.101 C BRANCH 20 27 ATOM 27 C LIG 1 10.495 0.406 1.208 0.00 0.00 +0.181 C BRANCH 27 28 ATOM 28 C LIG 1 11.982 0.117 0.941 0.00 0.00 +0.234 C ATOM 29 N LIG 1 12.290 -0.540 -0.245 0.00 0.00 -0.268 N ATOM 30 C LIG 1 13.546 -0.789 -0.747 0.00 0.00 +0.057 A ATOM 31 C LIG 1 13.491 -1.460 -1.901 0.00 0.00 +0.048 A ATOM 32 N LIG 1 14.622 -1.816 -2.578 0.00 0.00 -0.324 N ATOM 33 H LIG 1 14.574 -2.344 -3.442 0.00 0.00 +0.169 HD ATOM 34 C LIG 1 15.887 -1.515 -2.124 0.00 0.00 +0.253 A ATOM 35 C LIG 1 15.971 -0.731 -0.839 0.00 0.00 +0.023 A ATOM 36 O LIG 1 16.884 -1.871 -2.744 0.00 0.00 -0.268 OA ATOM 37 C LIG 1 12.089 -1.769 -2.336 0.00 0.00 +0.023 C ATOM 38 C LIG 1 11.839 -3.280 -2.414 0.00 0.00 +0.019 C ATOM 39 C LIG 1 11.738 -1.095 -3.666 0.00 0.00 +0.019 C ATOM 40 C LIG 1 14.822 -0.403 -0.207 0.00 0.00 +0.034 A ATOM 41 C LIG 1 11.290 -1.133 -1.165 0.00 0.00 +0.126 C ATOM 42 O LIG 1 12.822 0.490 1.764 0.00 0.00 -0.274 OA BRANCH 35 43 ATOM 43 C LIG 1 17.358 -0.371 -0.375 0.00 0.00 +0.075 C BRANCH 43 44 ATOM 44 C LIG 1 17.483 0.986 0.290 0.00 0.00 -0.043 A ATOM 45 C LIG 1 17.501 1.102 1.689 0.00 0.00 +0.007 A ATOM 46 C LIG 1 17.602 2.357 2.289 0.00 0.00 +0.038 A ATOM 47 C LIG 1 17.687 3.494 1.495 0.00 0.00 +0.123 A ATOM 48 F LIG 1 17.793 4.697 2.073 0.00 0.00 -0.205 F ATOM 49 C LIG 1 17.671 3.401 0.108 0.00 0.00 +0.038 A ATOM 50 C LIG 1 17.565 2.148 -0.495 0.00 0.00 +0.007 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 -0.768 -0.243 2.517 0.00 0.00 +0.139 C BRANCH 51 53 ATOM 52 C LIG 1 -3.154 -0.503 1.952 0.00 0.00 +0.243 C ATOM 53 N LIG 1 -2.152 0.150 2.639 0.00 0.00 -0.309 N ATOM 54 H LIG 1 -2.349 1.127 2.845 0.00 0.00 +0.149 HD ATOM 55 O LIG 1 -2.995 -1.581 1.384 0.00 0.00 -0.273 OA BRANCH 52 58 ATOM 56 N LIG 1 -6.629 0.567 0.624 0.00 0.00 -0.296 NA ATOM 57 C LIG 1 -5.374 -0.195 0.806 0.00 0.00 +0.125 C ATOM 58 C LIG 1 -4.503 0.234 2.010 0.00 0.00 +0.217 C ATOM 59 O LIG 1 -4.255 1.650 2.088 0.00 0.00 -0.365 OA ATOM 60 C LIG 1 -5.274 2.444 1.475 0.00 0.00 +0.176 C ATOM 61 C LIG 1 -6.646 1.761 1.488 0.00 0.00 +0.112 C BRANCH 56 62 ATOM 62 C LIG 1 -7.866 -0.218 0.762 0.00 0.00 +0.104 C BRANCH 62 68 ATOM 63 C LIG 1 -10.335 -4.467 -1.754 0.00 0.00 +0.025 C ATOM 64 C LIG 1 -9.444 -3.775 -0.721 0.00 0.00 +0.065 C ATOM 65 N LIG 1 -8.142 -3.451 -1.343 0.00 0.00 -0.311 NA ATOM 66 H LIG 1 -8.306 -3.075 -2.275 0.00 0.00 +0.122 HD ATOM 67 C LIG 1 -7.465 -2.417 -0.544 0.00 0.00 +0.101 C ATOM 68 C LIG 1 -8.243 -1.069 -0.494 0.00 0.00 +0.085 C ATOM 69 N LIG 1 -9.732 -1.211 -0.539 0.00 0.00 -0.287 NA ATOM 70 C LIG 1 -10.149 -2.549 -0.063 0.00 0.00 +0.103 C BRANCH 69 71 ATOM 71 C LIG 1 -10.260 -0.894 -1.882 0.00 0.00 +0.181 C BRANCH 71 72 ATOM 72 C LIG 1 -11.791 -0.748 -1.874 0.00 0.00 +0.234 C ATOM 73 N LIG 1 -12.301 0.439 -1.359 0.00 0.00 -0.268 N ATOM 74 C LIG 1 -13.625 0.804 -1.286 0.00 0.00 +0.057 A ATOM 75 C LIG 1 -13.773 2.029 -0.769 0.00 0.00 +0.048 A ATOM 76 N LIG 1 -15.001 2.609 -0.631 0.00 0.00 -0.324 N ATOM 77 H LIG 1 -15.101 3.546 -0.263 0.00 0.00 +0.169 HD ATOM 78 C LIG 1 -16.168 1.984 -1.016 0.00 0.00 +0.253 A ATOM 79 C LIG 1 -16.022 0.590 -1.563 0.00 0.00 +0.023 A ATOM 80 O LIG 1 -17.252 2.549 -0.923 0.00 0.00 -0.268 OA ATOM 81 C LIG 1 -12.468 2.676 -0.412 0.00 0.00 +0.023 C ATOM 82 C LIG 1 -12.200 3.910 -1.280 0.00 0.00 +0.019 C ATOM 83 C LIG 1 -12.381 3.033 1.073 0.00 0.00 +0.019 C ATOM 84 C LIG 1 -14.786 0.062 -1.696 0.00 0.00 +0.034 A ATOM 85 C LIG 1 -11.486 1.525 -0.767 0.00 0.00 +0.126 C ATOM 86 O LIG 1 -12.484 -1.661 -2.333 0.00 0.00 -0.274 OA BRANCH 79 87 ATOM 87 C LIG 1 -17.278 -0.118 -1.987 0.00 0.00 +0.075 C BRANCH 87 88 ATOM 88 C LIG 1 -17.952 -0.865 -0.856 0.00 0.00 -0.043 A ATOM 89 C LIG 1 -17.653 -2.216 -0.618 0.00 0.00 +0.007 A ATOM 90 C LIG 1 -18.270 -2.900 0.431 0.00 0.00 +0.038 A ATOM 91 C LIG 1 -19.175 -2.233 1.248 0.00 0.00 +0.123 A ATOM 92 F LIG 1 -19.762 -2.890 2.257 0.00 0.00 -0.205 F ATOM 93 C LIG 1 -19.476 -0.894 1.036 0.00 0.00 +0.038 A ATOM 94 C LIG 1 -18.866 -0.210 -0.015 0.00 0.00 +0.007 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