REMARK Name = BDB017487 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.390 1.028 0.055 0.00 0.00 +0.191 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.070 2.263 0.778 0.00 0.00 +0.222 C ATOM 3 N LIG 1 -1.233 2.100 1.507 0.00 0.00 -0.315 N ATOM 4 H LIG 1 -1.386 1.162 1.863 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 0.535 3.328 0.694 0.00 0.00 -0.275 OA BRANCH 3 6 ATOM 6 C LIG 1 -1.729 3.185 2.333 0.00 0.00 +0.104 C BRANCH 6 7 ATOM 7 C LIG 1 -3.197 3.005 2.707 0.00 0.00 +0.020 C BRANCH 7 8 ATOM 8 C LIG 1 -4.240 3.554 1.718 0.00 0.00 +0.014 C BRANCH 8 9 ATOM 9 C LIG 1 -4.247 3.071 0.242 0.00 0.00 +0.011 C ATOM 10 C LIG 1 -5.652 3.226 -0.325 0.00 0.00 -0.019 A ATOM 11 C LIG 1 -6.250 1.989 -0.594 0.00 0.00 +0.040 A ATOM 12 C LIG 1 -7.524 1.942 -1.138 0.00 0.00 +0.027 A ATOM 13 C LIG 1 -8.217 3.141 -1.398 0.00 0.00 -0.041 A ATOM 14 C LIG 1 -7.611 4.373 -1.097 0.00 0.00 +0.004 A ATOM 15 N LIG 1 -5.359 0.955 -0.264 0.00 0.00 -0.269 N ATOM 16 C LIG 1 -5.479 -0.420 -0.231 0.00 0.00 +0.234 C ATOM 17 O LIG 1 -4.476 -1.129 -0.062 0.00 0.00 -0.274 OA ATOM 18 C LIG 1 -6.328 4.420 -0.557 0.00 0.00 +0.006 A ATOM 19 C LIG 1 -4.057 1.551 0.069 0.00 0.00 +0.125 C ATOM 20 C LIG 1 -3.265 3.862 -0.637 0.00 0.00 +0.018 C BRANCH 13 21 ATOM 21 C LIG 1 -9.593 3.112 -2.031 0.00 0.00 +0.070 C BRANCH 21 22 ATOM 22 C LIG 1 -10.678 2.475 -1.190 0.00 0.00 -0.043 A ATOM 23 C LIG 1 -11.497 1.474 -1.739 0.00 0.00 +0.007 A ATOM 24 C LIG 1 -12.531 0.911 -0.987 0.00 0.00 +0.038 A ATOM 25 C LIG 1 -12.756 1.357 0.309 0.00 0.00 +0.123 A ATOM 26 F LIG 1 -13.752 0.822 1.028 0.00 0.00 -0.205 F ATOM 27 C LIG 1 -11.965 2.351 0.870 0.00 0.00 +0.038 A ATOM 28 C LIG 1 -10.929 2.913 0.121 0.00 0.00 +0.007 A ENDBRANCH 21 22 ENDBRANCH 13 21 BRANCH 16 29 ATOM 29 C LIG 1 -6.839 -1.113 -0.354 0.00 0.00 +0.181 C BRANCH 29 30 ATOM 30 N LIG 1 -7.788 -0.684 0.679 0.00 0.00 -0.287 NA ATOM 31 C LIG 1 -9.193 -1.169 0.498 0.00 0.00 +0.085 C ATOM 32 C LIG 1 -10.022 -1.005 1.815 0.00 0.00 +0.101 C ATOM 33 N LIG 1 -9.575 0.140 2.634 0.00 0.00 -0.311 NA ATOM 34 H LIG 1 -9.558 0.938 1.994 0.00 0.00 +0.122 HD ATOM 35 C LIG 1 -8.177 -0.096 3.073 0.00 0.00 +0.065 C ATOM 36 C LIG 1 -7.532 1.269 3.335 0.00 0.00 +0.025 C ATOM 37 C LIG 1 -7.330 -0.923 2.057 0.00 0.00 +0.103 C BRANCH 31 38 ATOM 38 C LIG 1 -9.365 -2.610 -0.084 0.00 0.00 +0.105 C BRANCH 38 39 ATOM 39 N LIG 1 -10.769 -2.937 -0.410 0.00 0.00 -0.294 NA ATOM 40 C LIG 1 -10.910 -3.521 -1.769 0.00 0.00 +0.079 C ATOM 41 C LIG 1 -10.927 -2.403 -2.812 0.00 0.00 +0.026 C ATOM 42 C LIG 1 -12.194 -4.373 -1.893 0.00 0.00 +0.178 C ATOM 43 O LIG 1 -12.184 -5.514 -1.027 0.00 0.00 -0.377 OA ATOM 44 C LIG 1 -11.454 -5.291 0.185 0.00 0.00 +0.175 C ATOM 45 C LIG 1 -11.405 -3.812 0.601 0.00 0.00 +0.113 C ENDBRANCH 38 39 ENDBRANCH 31 38 ENDBRANCH 29 30 ENDBRANCH 16 29 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 6 7 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 48 ATOM 46 N LIG 1 2.756 0.554 0.017 0.00 0.00 -0.285 N ATOM 47 H LIG 1 2.726 1.168 -0.790 0.00 0.00 +0.155 HD ATOM 48 C LIG 1 1.579 0.393 0.727 0.00 0.00 +0.226 C ATOM 49 O LIG 1 1.435 -0.205 1.792 0.00 0.00 -0.275 OA BRANCH 46 57 ATOM 50 C LIG 1 9.815 -1.035 -0.932 0.00 0.00 +0.237 C ATOM 51 N LIG 1 8.628 -0.686 -0.331 0.00 0.00 -0.280 N ATOM 52 C LIG 1 7.620 0.085 -1.105 0.00 0.00 +0.193 C ATOM 53 C LIG 1 6.351 -0.135 -0.314 0.00 0.00 -0.012 A ATOM 54 C LIG 1 6.596 -0.964 0.780 0.00 0.00 -0.025 A ATOM 55 C LIG 1 5.579 -1.311 1.654 0.00 0.00 +0.007 A ATOM 56 C LIG 1 4.291 -0.811 1.419 0.00 0.00 +0.023 A ATOM 57 C LIG 1 4.028 0.022 0.320 0.00 0.00 +0.034 A ATOM 58 C LIG 1 5.073 0.355 -0.555 0.00 0.00 +0.029 A ATOM 59 C LIG 1 8.026 -1.380 0.812 0.00 0.00 +0.144 C ATOM 60 O LIG 1 10.176 -0.466 -1.969 0.00 0.00 -0.274 OA BRANCH 52 61 ATOM 61 C LIG 1 7.886 1.600 -1.327 0.00 0.00 +0.242 C ATOM 62 N LIG 1 8.999 2.102 -0.677 0.00 0.00 -0.279 N ATOM 63 H LIG 1 9.753 1.436 -0.536 0.00 0.00 +0.155 HD ATOM 64 O LIG 1 7.132 2.267 -2.038 0.00 0.00 -0.273 OA BRANCH 62 65 ATOM 65 C LIG 1 9.347 3.469 -0.579 0.00 0.00 +0.105 A ATOM 66 C LIG 1 10.701 3.783 -0.420 0.00 0.00 +0.147 A ATOM 67 F LIG 1 11.611 2.797 -0.379 0.00 0.00 -0.203 F ATOM 68 C LIG 1 11.142 5.102 -0.313 0.00 0.00 +0.040 A ATOM 69 C LIG 1 10.218 6.144 -0.347 0.00 0.00 +0.006 A ATOM 70 C LIG 1 8.861 5.852 -0.473 0.00 0.00 +0.040 A ATOM 71 C LIG 1 8.432 4.526 -0.578 0.00 0.00 +0.147 A ATOM 72 F LIG 1 7.110 4.309 -0.589 0.00 0.00 -0.203 F ENDBRANCH 62 65 ENDBRANCH 52 61 BRANCH 50 73 ATOM 73 C LIG 1 10.735 -2.085 -0.260 0.00 0.00 +0.162 C BRANCH 73 74 ATOM 74 C LIG 1 11.469 -1.527 0.975 0.00 0.00 +0.023 C ATOM 75 C LIG 1 12.342 -0.293 0.674 0.00 0.00 +0.034 C ATOM 76 C LIG 1 13.469 -0.120 1.693 0.00 0.00 +0.160 C ATOM 77 O LIG 1 13.057 -0.617 2.961 0.00 0.00 -0.380 OA ATOM 78 C LIG 1 12.933 -2.040 2.968 0.00 0.00 +0.160 C ATOM 79 C LIG 1 12.317 -2.592 1.682 0.00 0.00 +0.034 C ENDBRANCH 73 74 BRANCH 73 81 ATOM 80 C LIG 1 11.922 -3.876 -1.515 0.00 0.00 +0.230 C ATOM 81 N LIG 1 11.663 -2.540 -1.298 0.00 0.00 -0.302 N ATOM 82 H LIG 1 11.847 -1.872 -2.043 0.00 0.00 +0.150 HD ATOM 83 O LIG 1 11.538 -4.752 -0.738 0.00 0.00 -0.274 OA BRANCH 80 84 ATOM 84 C LIG 1 12.816 -4.192 -2.745 0.00 0.00 +0.137 C ATOM 85 C LIG 1 12.247 -3.606 -4.034 0.00 0.00 +0.034 C BRANCH 84 87 ATOM 86 C LIG 1 14.249 -6.085 -3.269 0.00 0.00 +0.101 C ATOM 87 N LIG 1 12.909 -5.661 -2.895 0.00 0.00 -0.309 NA ATOM 88 H LIG 1 12.662 -6.083 -1.990 0.00 0.00 +0.122 HD ENDBRANCH 84 87 ENDBRANCH 80 84 ENDBRANCH 73 81 ENDBRANCH 50 73 ENDBRANCH 46 57 ENDBRANCH 1 48 TORSDOF 20