REMARK Name = BDB017492 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.671 0.496 -2.603 0.00 0.00 -0.285 N ATOM 2 H LIG 1 -0.867 1.379 -2.143 0.00 0.00 +0.155 HD ATOM 3 C LIG 1 -1.634 0.004 -3.468 0.00 0.00 +0.229 C ATOM 4 O LIG 1 -1.482 -0.971 -4.204 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -2.997 0.727 -3.409 0.00 0.00 +0.087 C ATOM 6 C LIG 1 -2.925 2.157 -2.919 0.00 0.00 -0.010 A ATOM 7 C LIG 1 -3.533 2.296 -1.669 0.00 0.00 +0.041 A ATOM 8 C LIG 1 -3.470 3.500 -0.989 0.00 0.00 +0.027 A ATOM 9 C LIG 1 -2.770 4.578 -1.562 0.00 0.00 -0.041 A ATOM 10 C LIG 1 -2.204 4.439 -2.844 0.00 0.00 +0.004 A ATOM 11 N LIG 1 -4.123 1.082 -1.266 0.00 0.00 -0.269 N ATOM 12 C LIG 1 -4.876 0.893 -0.112 0.00 0.00 +0.234 C ATOM 13 O LIG 1 -5.094 1.778 0.719 0.00 0.00 -0.274 OA ATOM 14 C LIG 1 -2.283 3.228 -3.531 0.00 0.00 +0.007 A ATOM 15 C LIG 1 -3.831 0.062 -2.291 0.00 0.00 +0.134 C ATOM 16 C LIG 1 -3.718 0.640 -4.759 0.00 0.00 +0.027 C BRANCH 9 17 ATOM 17 C LIG 1 -2.590 5.863 -0.779 0.00 0.00 +0.070 C BRANCH 17 18 ATOM 18 C LIG 1 -1.757 5.694 0.475 0.00 0.00 -0.043 A ATOM 19 C LIG 1 -0.437 5.217 0.404 0.00 0.00 +0.007 A ATOM 20 C LIG 1 0.315 5.033 1.565 0.00 0.00 +0.038 A ATOM 21 C LIG 1 -0.244 5.340 2.799 0.00 0.00 +0.123 A ATOM 22 F LIG 1 0.476 5.165 3.915 0.00 0.00 -0.205 F ATOM 23 C LIG 1 -1.541 5.830 2.892 0.00 0.00 +0.038 A ATOM 24 C LIG 1 -2.300 6.005 1.732 0.00 0.00 +0.007 A ENDBRANCH 17 18 ENDBRANCH 9 17 BRANCH 12 25 ATOM 25 C LIG 1 -5.485 -0.511 0.097 0.00 0.00 +0.181 C BRANCH 25 26 ATOM 26 N LIG 1 -6.969 -0.494 0.053 0.00 0.00 -0.287 NA ATOM 27 C LIG 1 -7.558 -1.856 0.260 0.00 0.00 +0.085 C ATOM 28 C LIG 1 -9.110 -1.839 0.081 0.00 0.00 +0.101 C ATOM 29 N LIG 1 -9.563 -1.258 -1.196 0.00 0.00 -0.311 NA ATOM 30 H LIG 1 -9.199 -1.831 -1.956 0.00 0.00 +0.122 HD ATOM 31 C LIG 1 -9.013 0.102 -1.312 0.00 0.00 +0.065 C ATOM 32 C LIG 1 -9.456 0.699 -2.647 0.00 0.00 +0.025 C ATOM 33 C LIG 1 -7.468 0.100 -1.207 0.00 0.00 +0.103 C BRANCH 27 34 ATOM 34 C LIG 1 -7.225 -2.450 1.669 0.00 0.00 +0.105 C BRANCH 34 35 ATOM 35 N LIG 1 -7.798 -3.785 1.921 0.00 0.00 -0.294 NA ATOM 36 C LIG 1 -7.869 -4.125 3.366 0.00 0.00 +0.079 C ATOM 37 C LIG 1 -6.525 -4.061 4.109 0.00 0.00 +0.026 C ATOM 38 C LIG 1 -8.503 -5.525 3.544 0.00 0.00 +0.178 C ATOM 39 O LIG 1 -7.761 -6.532 2.841 0.00 0.00 -0.377 OA ATOM 40 C LIG 1 -7.744 -6.231 1.441 0.00 0.00 +0.175 C ATOM 41 C LIG 1 -7.117 -4.855 1.166 0.00 0.00 +0.113 C ENDBRANCH 34 35 ENDBRANCH 27 34 ENDBRANCH 25 26 ENDBRANCH 12 25 ENDBRANCH 3 5 BRANCH 1 49 ATOM 42 C LIG 1 6.413 0.729 -0.866 0.00 0.00 +0.237 C ATOM 43 N LIG 1 5.111 0.286 -0.986 0.00 0.00 -0.280 N ATOM 44 C LIG 1 4.002 1.282 -0.986 0.00 0.00 +0.193 C ATOM 45 C LIG 1 2.848 0.495 -1.564 0.00 0.00 -0.012 A ATOM 46 C LIG 1 3.260 -0.786 -1.927 0.00 0.00 -0.025 A ATOM 47 C LIG 1 2.388 -1.672 -2.539 0.00 0.00 +0.007 A ATOM 48 C LIG 1 1.074 -1.257 -2.788 0.00 0.00 +0.023 A ATOM 49 C LIG 1 0.641 0.022 -2.412 0.00 0.00 +0.034 A ATOM 50 C LIG 1 1.539 0.901 -1.791 0.00 0.00 +0.029 A ATOM 51 C LIG 1 4.704 -0.976 -1.610 0.00 0.00 +0.144 C ATOM 52 O LIG 1 6.630 1.939 -0.723 0.00 0.00 -0.274 OA BRANCH 44 53 ATOM 53 C LIG 1 3.647 1.931 0.391 0.00 0.00 +0.242 C ATOM 54 N LIG 1 4.724 2.131 1.236 0.00 0.00 -0.279 N ATOM 55 H LIG 1 5.630 2.241 0.773 0.00 0.00 +0.155 HD ATOM 56 O LIG 1 2.525 2.384 0.616 0.00 0.00 -0.273 OA BRANCH 54 57 ATOM 57 C LIG 1 4.656 2.636 2.556 0.00 0.00 +0.105 A ATOM 58 C LIG 1 3.552 2.505 3.405 0.00 0.00 +0.147 A ATOM 59 F LIG 1 2.480 1.784 3.051 0.00 0.00 -0.203 F ATOM 60 C LIG 1 3.563 3.051 4.690 0.00 0.00 +0.040 A ATOM 61 C LIG 1 4.695 3.717 5.161 0.00 0.00 +0.006 A ATOM 62 C LIG 1 5.820 3.819 4.346 0.00 0.00 +0.040 A ATOM 63 C LIG 1 5.792 3.276 3.062 0.00 0.00 +0.147 A ATOM 64 F LIG 1 6.886 3.385 2.293 0.00 0.00 -0.203 F ENDBRANCH 54 57 ENDBRANCH 44 53 BRANCH 42 65 ATOM 65 C LIG 1 7.593 -0.273 -0.785 0.00 0.00 +0.162 C BRANCH 65 66 ATOM 66 C LIG 1 7.927 -1.053 -2.069 0.00 0.00 +0.023 C ATOM 67 C LIG 1 7.960 -0.130 -3.303 0.00 0.00 +0.034 C ATOM 68 C LIG 1 8.780 -0.710 -4.452 0.00 0.00 +0.160 C ATOM 69 O LIG 1 8.798 -2.131 -4.369 0.00 0.00 -0.380 OA ATOM 70 C LIG 1 9.558 -2.588 -3.247 0.00 0.00 +0.160 C ATOM 71 C LIG 1 9.274 -1.787 -1.973 0.00 0.00 +0.034 C ENDBRANCH 65 66 BRANCH 65 73 ATOM 72 C LIG 1 8.308 -1.365 1.330 0.00 0.00 +0.230 C ATOM 73 N LIG 1 7.349 -1.151 0.361 0.00 0.00 -0.302 N ATOM 74 H LIG 1 6.405 -1.465 0.544 0.00 0.00 +0.150 HD ATOM 75 O LIG 1 9.447 -0.907 1.257 0.00 0.00 -0.274 OA BRANCH 72 76 ATOM 76 C LIG 1 7.829 -2.208 2.534 0.00 0.00 +0.137 C ATOM 77 C LIG 1 7.542 -1.247 3.688 0.00 0.00 +0.034 C BRANCH 76 79 ATOM 78 C LIG 1 8.575 -4.052 3.968 0.00 0.00 +0.101 C ATOM 79 N LIG 1 8.864 -3.218 2.815 0.00 0.00 -0.309 NA ATOM 80 H LIG 1 9.760 -2.737 2.941 0.00 0.00 +0.122 HD ENDBRANCH 76 79 ENDBRANCH 72 76 ENDBRANCH 65 73 ENDBRANCH 42 65 ENDBRANCH 1 49 TORSDOF 15