REMARK Name = BDB017499 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.846 -0.587 3.123 0.00 0.00 -0.284 N ATOM 2 H LIG 1 1.150 -0.831 2.414 0.00 0.00 +0.155 HD ATOM 3 C LIG 1 1.340 -0.327 4.383 0.00 0.00 +0.234 C ATOM 4 O LIG 1 1.980 -0.002 5.379 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 11 ATOM 5 C LIG 1 7.355 -0.451 -1.550 0.00 0.00 +0.237 C ATOM 6 N LIG 1 6.688 -0.765 -0.385 0.00 0.00 -0.280 N ATOM 7 C LIG 1 7.127 -0.636 1.026 0.00 0.00 +0.193 C ATOM 8 C LIG 1 5.816 -0.565 1.763 0.00 0.00 -0.013 A ATOM 9 C LIG 1 4.754 -0.849 0.901 0.00 0.00 -0.023 A ATOM 10 C LIG 1 3.444 -0.858 1.357 0.00 0.00 +0.028 A ATOM 11 C LIG 1 3.192 -0.566 2.707 0.00 0.00 +0.034 A ATOM 12 C LIG 1 4.268 -0.284 3.564 0.00 0.00 +0.023 A ATOM 13 C LIG 1 5.588 -0.282 3.097 0.00 0.00 +0.008 A ATOM 14 C LIG 1 5.264 -1.116 -0.476 0.00 0.00 +0.144 C ATOM 15 O LIG 1 6.879 -0.810 -2.633 0.00 0.00 -0.274 OA BRANCH 7 16 ATOM 16 C LIG 1 7.974 -1.836 1.533 0.00 0.00 +0.242 C ATOM 17 N LIG 1 7.904 -2.947 0.714 0.00 0.00 -0.279 N ATOM 18 H LIG 1 7.327 -2.848 -0.117 0.00 0.00 +0.155 HD ATOM 19 O LIG 1 8.583 -1.750 2.595 0.00 0.00 -0.273 OA BRANCH 17 20 ATOM 20 C LIG 1 8.501 -4.222 0.862 0.00 0.00 +0.105 A ATOM 21 C LIG 1 8.206 -5.148 -0.152 0.00 0.00 +0.147 A ATOM 22 F LIG 1 7.409 -4.773 -1.168 0.00 0.00 -0.203 F ATOM 23 C LIG 1 8.711 -6.447 -0.148 0.00 0.00 +0.040 A ATOM 24 C LIG 1 9.542 -6.852 0.891 0.00 0.00 +0.006 A ATOM 25 C LIG 1 9.855 -5.952 1.907 0.00 0.00 +0.040 A ATOM 26 C LIG 1 9.342 -4.649 1.891 0.00 0.00 +0.147 A ATOM 27 F LIG 1 9.714 -3.850 2.896 0.00 0.00 -0.203 F ENDBRANCH 17 20 ENDBRANCH 7 16 BRANCH 5 28 ATOM 28 C LIG 1 8.654 0.398 -1.537 0.00 0.00 +0.162 C BRANCH 28 29 ATOM 29 C LIG 1 9.886 -0.216 -0.839 0.00 0.00 +0.023 C ATOM 30 C LIG 1 11.093 0.746 -0.911 0.00 0.00 +0.034 C ATOM 31 C LIG 1 12.402 -0.018 -0.796 0.00 0.00 +0.160 C ATOM 32 O LIG 1 12.593 -0.932 -1.875 0.00 0.00 -0.380 OA ATOM 33 C LIG 1 11.396 -1.460 -2.446 0.00 0.00 +0.160 C ATOM 34 C LIG 1 10.273 -1.591 -1.426 0.00 0.00 +0.034 C ENDBRANCH 28 29 BRANCH 28 36 ATOM 35 C LIG 1 8.389 2.854 -1.809 0.00 0.00 +0.230 C ATOM 36 N LIG 1 8.306 1.725 -1.014 0.00 0.00 -0.302 N ATOM 37 H LIG 1 7.709 1.789 -0.201 0.00 0.00 +0.150 HD ATOM 38 O LIG 1 8.918 2.858 -2.918 0.00 0.00 -0.274 OA BRANCH 35 39 ATOM 39 C LIG 1 7.752 4.116 -1.180 0.00 0.00 +0.137 C ATOM 40 C LIG 1 6.231 4.009 -1.264 0.00 0.00 +0.034 C BRANCH 39 42 ATOM 41 C LIG 1 9.516 5.755 -1.497 0.00 0.00 +0.101 C ATOM 42 N LIG 1 8.179 5.330 -1.907 0.00 0.00 -0.309 NA ATOM 43 H LIG 1 8.223 5.083 -2.902 0.00 0.00 +0.122 HD ENDBRANCH 39 42 ENDBRANCH 35 39 ENDBRANCH 28 36 ENDBRANCH 5 28 ENDBRANCH 1 11 BRANCH 3 44 ATOM 44 C LIG 1 -0.173 -0.550 4.475 0.00 0.00 +0.200 C BRANCH 44 45 ATOM 45 N LIG 1 -0.949 0.342 3.625 0.00 0.00 -0.306 N ATOM 46 H LIG 1 -1.325 1.178 4.057 0.00 0.00 +0.149 HD ATOM 47 C LIG 1 -1.199 0.054 2.299 0.00 0.00 +0.225 C ATOM 48 O LIG 1 -0.588 -0.857 1.738 0.00 0.00 -0.275 OA BRANCH 47 49 ATOM 49 C LIG 1 -2.207 0.978 1.599 0.00 0.00 +0.087 C ATOM 50 C LIG 1 -2.689 0.455 0.260 0.00 0.00 -0.010 A ATOM 51 C LIG 1 -4.080 0.301 0.231 0.00 0.00 +0.041 A ATOM 52 C LIG 1 -4.694 -0.158 -0.925 0.00 0.00 +0.027 A ATOM 53 C LIG 1 -3.921 -0.465 -2.061 0.00 0.00 -0.041 A ATOM 54 C LIG 1 -2.529 -0.284 -2.021 0.00 0.00 +0.004 A ATOM 55 N LIG 1 -4.630 0.669 1.473 0.00 0.00 -0.269 N ATOM 56 C LIG 1 -5.932 0.732 1.954 0.00 0.00 +0.234 C ATOM 57 O LIG 1 -6.127 1.031 3.137 0.00 0.00 -0.274 OA ATOM 58 C LIG 1 -1.908 0.178 -0.861 0.00 0.00 +0.007 A ATOM 59 C LIG 1 -3.533 1.000 2.390 0.00 0.00 +0.134 C ATOM 60 C LIG 1 -1.622 2.389 1.450 0.00 0.00 +0.027 C BRANCH 53 61 ATOM 61 C LIG 1 -4.593 -0.979 -3.318 0.00 0.00 +0.070 C BRANCH 61 62 ATOM 62 C LIG 1 -5.344 -2.277 -3.116 0.00 0.00 -0.043 A ATOM 63 C LIG 1 -6.749 -2.302 -3.142 0.00 0.00 +0.007 A ATOM 64 C LIG 1 -7.434 -3.501 -2.938 0.00 0.00 +0.038 A ATOM 65 C LIG 1 -6.722 -4.673 -2.718 0.00 0.00 +0.123 A ATOM 66 F LIG 1 -7.382 -5.822 -2.522 0.00 0.00 -0.205 F ATOM 67 C LIG 1 -5.333 -4.670 -2.691 0.00 0.00 +0.038 A ATOM 68 C LIG 1 -4.642 -3.473 -2.886 0.00 0.00 +0.007 A ENDBRANCH 61 62 ENDBRANCH 53 61 BRANCH 56 69 ATOM 69 C LIG 1 -7.088 0.429 0.986 0.00 0.00 +0.181 C BRANCH 69 70 ATOM 70 N LIG 1 -8.425 0.739 1.544 0.00 0.00 -0.287 NA ATOM 71 C LIG 1 -9.502 0.821 0.519 0.00 0.00 +0.085 C ATOM 72 C LIG 1 -9.806 -0.542 -0.170 0.00 0.00 +0.101 C ATOM 73 N LIG 1 -9.576 -1.748 0.652 0.00 0.00 -0.311 NA ATOM 74 H LIG 1 -8.630 -2.081 0.471 0.00 0.00 +0.122 HD ATOM 75 C LIG 1 -9.686 -1.467 2.095 0.00 0.00 +0.065 C ATOM 76 C LIG 1 -11.160 -1.342 2.498 0.00 0.00 +0.025 C ATOM 77 C LIG 1 -8.832 -0.250 2.578 0.00 0.00 +0.103 C BRANCH 71 78 ATOM 78 C LIG 1 -9.299 1.962 -0.532 0.00 0.00 +0.105 C BRANCH 78 79 ATOM 79 N LIG 1 -10.404 2.148 -1.499 0.00 0.00 -0.294 NA ATOM 80 C LIG 1 -10.090 3.125 -2.586 0.00 0.00 +0.079 C ATOM 81 C LIG 1 -8.817 2.793 -3.372 0.00 0.00 +0.026 C ATOM 82 C LIG 1 -10.072 4.594 -2.096 0.00 0.00 +0.178 C ATOM 83 O LIG 1 -11.315 4.955 -1.479 0.00 0.00 -0.377 OA ATOM 84 C LIG 1 -11.623 4.075 -0.392 0.00 0.00 +0.175 C ATOM 85 C LIG 1 -11.659 2.607 -0.852 0.00 0.00 +0.113 C ENDBRANCH 78 79 ENDBRANCH 71 78 ENDBRANCH 69 70 ENDBRANCH 56 69 ENDBRANCH 47 49 ENDBRANCH 44 45 ENDBRANCH 3 44 TORSDOF 17