REMARK Name = BDB064567 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.126 -2.399 1.313 0.00 0.00 +0.231 C ATOM 2 N LIG 1 -0.026 -1.781 1.889 0.00 0.00 -0.283 N ATOM 3 H LIG 1 -0.133 -1.415 2.826 0.00 0.00 +0.155 HD ATOM 4 O LIG 1 -1.157 -2.888 0.188 0.00 0.00 -0.274 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 1.248 -1.619 1.303 0.00 0.00 +0.052 A ATOM 6 C LIG 1 1.612 -2.054 0.035 0.00 0.00 +0.134 A ATOM 7 N LIG 1 2.851 -1.897 -0.499 0.00 0.00 -0.253 NA ATOM 8 C LIG 1 3.801 -1.274 0.242 0.00 0.00 +0.071 A ATOM 9 C LIG 1 3.516 -0.807 1.524 0.00 0.00 +0.030 A ATOM 10 C LIG 1 2.234 -0.980 2.053 0.00 0.00 +0.027 A BRANCH 8 11 ATOM 11 C LIG 1 5.134 -1.161 -0.388 0.00 0.00 +0.000 A ATOM 12 C LIG 1 5.565 -2.120 -1.323 0.00 0.00 +0.010 A ATOM 13 C LIG 1 6.829 -2.050 -1.921 0.00 0.00 +0.006 A ATOM 14 C LIG 1 7.713 -1.015 -1.599 0.00 0.00 -0.030 A ATOM 15 C LIG 1 7.286 -0.034 -0.695 0.00 0.00 +0.006 A ATOM 16 C LIG 1 6.020 -0.109 -0.097 0.00 0.00 +0.010 A BRANCH 14 17 ATOM 17 C LIG 1 9.066 -0.941 -2.273 0.00 0.00 +0.137 C BRANCH 17 18 ATOM 18 N LIG 1 10.110 -0.433 -1.387 0.00 0.00 -0.339 N ATOM 19 H LIG 1 10.729 0.232 -1.864 0.00 0.00 +0.146 HD BRANCH 18 20 ATOM 20 C LIG 1 10.831 -1.293 -0.556 0.00 0.00 +0.040 A ATOM 21 C LIG 1 12.100 -0.950 -0.101 0.00 0.00 +0.070 A ATOM 22 C LIG 1 12.958 0.183 -0.458 0.00 0.00 +0.256 C ATOM 23 N LIG 1 14.096 0.079 0.295 0.00 0.00 -0.222 N ATOM 24 C LIG 1 14.097 -1.073 1.033 0.00 0.00 +0.255 C ATOM 25 O LIG 1 14.970 -1.516 1.755 0.00 0.00 -0.270 OA ATOM 26 O LIG 1 12.683 1.008 -1.311 0.00 0.00 -0.269 OA ATOM 27 C LIG 1 12.811 -1.724 0.802 0.00 0.00 +0.051 A ATOM 28 C LIG 1 12.306 -2.894 1.327 0.00 0.00 +0.014 A ATOM 29 C LIG 1 11.028 -3.265 0.915 0.00 0.00 +0.003 A ATOM 30 C LIG 1 10.300 -2.469 -0.000 0.00 0.00 +0.024 A BRANCH 23 31 ATOM 31 C LIG 1 15.282 0.906 0.139 0.00 0.00 +0.171 C ATOM 32 C LIG 1 16.025 0.496 -1.137 0.00 0.00 +0.240 C ATOM 33 O LIG 1 15.879 -0.587 -1.700 0.00 0.00 -0.273 OA ATOM 34 N LIG 1 16.942 1.408 -1.609 0.00 0.00 -0.255 N ATOM 35 H LIG 1 17.433 1.141 -2.453 0.00 0.00 +0.158 HD ATOM 36 C LIG 1 17.090 2.718 -1.227 0.00 0.00 +0.219 C ATOM 37 O LIG 1 17.834 3.478 -1.840 0.00 0.00 -0.275 OA ATOM 38 C LIG 1 16.331 3.152 0.006 0.00 0.00 +0.098 C ATOM 39 C LIG 1 15.010 2.407 0.128 0.00 0.00 +0.041 C ENDBRANCH 23 31 ENDBRANCH 18 20 ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 8 11 ENDBRANCH 2 5 BRANCH 1 40 ATOM 40 C LIG 1 -2.360 -2.412 2.234 0.00 0.00 +0.180 C BRANCH 40 44 ATOM 41 C LIG 1 -5.640 -0.370 0.542 0.00 0.00 +0.091 C ATOM 42 C LIG 1 -4.531 0.507 1.134 0.00 0.00 +0.040 C ATOM 43 C LIG 1 -3.248 -0.310 1.337 0.00 0.00 +0.087 C ATOM 44 N LIG 1 -3.505 -1.734 1.598 0.00 0.00 -0.294 NA ATOM 45 C LIG 1 -4.749 -1.958 2.326 0.00 0.00 +0.087 C ATOM 46 C LIG 1 -5.933 -1.597 1.425 0.00 0.00 +0.040 C BRANCH 41 52 ATOM 47 C LIG 1 -9.630 2.653 2.230 0.00 0.00 -0.011 A ATOM 48 C LIG 1 -9.603 2.486 0.838 0.00 0.00 +0.038 A ATOM 49 C LIG 1 -8.601 1.688 0.267 0.00 0.00 +0.090 A ATOM 50 N LIG 1 -8.398 1.379 -1.046 0.00 0.00 -0.230 NA ATOM 51 C LIG 1 -7.374 0.543 -1.078 0.00 0.00 +0.132 A ATOM 52 N LIG 1 -6.841 0.383 0.193 0.00 0.00 -0.323 N ATOM 53 C LIG 1 -7.644 1.083 1.076 0.00 0.00 +0.069 A ATOM 54 C LIG 1 -7.641 1.252 2.467 0.00 0.00 +0.028 A ATOM 55 C LIG 1 -8.652 2.046 3.026 0.00 0.00 +0.011 A BRANCH 47 58 ATOM 56 C LIG 1 -9.403 5.297 4.193 0.00 0.00 +0.070 C ATOM 57 C LIG 1 -10.602 4.574 3.708 0.00 0.00 +0.088 A ATOM 58 C LIG 1 -10.673 3.445 2.847 0.00 0.00 +0.047 A ATOM 59 C LIG 1 -12.025 3.213 2.713 0.00 0.00 +0.142 A ATOM 60 C LIG 1 -12.846 2.222 1.990 0.00 0.00 +0.090 C ATOM 61 O LIG 1 -12.711 4.137 3.440 0.00 0.00 -0.359 OA ATOM 62 N LIG 1 -11.823 4.987 4.072 0.00 0.00 -0.083 NA ENDBRANCH 47 58 BRANCH 51 63 ATOM 63 C LIG 1 -6.833 -0.106 -2.344 0.00 0.00 +0.147 C ATOM 64 N LIG 1 -7.917 -0.549 -3.260 0.00 0.00 -0.261 N ATOM 65 C LIG 1 -7.641 -0.756 -4.622 0.00 0.00 +0.220 C ATOM 66 O LIG 1 -8.380 -1.336 -5.418 0.00 0.00 -0.275 OA ATOM 67 C LIG 1 -6.279 -0.295 -5.088 0.00 0.00 +0.096 C ATOM 68 C LIG 1 -5.952 1.043 -4.475 0.00 0.00 +0.011 C ATOM 69 C LIG 1 -5.842 0.909 -2.969 0.00 0.00 +0.031 C BRANCH 64 70 ATOM 70 C LIG 1 -9.110 -1.155 -2.728 0.00 0.00 +0.040 A ATOM 71 C LIG 1 -10.337 -0.973 -3.386 0.00 0.00 +0.064 A ATOM 72 C LIG 1 -11.504 -1.527 -2.866 0.00 0.00 +0.160 A ATOM 73 F LIG 1 -12.669 -1.323 -3.498 0.00 0.00 -0.202 F ATOM 74 C LIG 1 -11.468 -2.273 -1.698 0.00 0.00 +0.159 A ATOM 75 F LIG 1 -12.593 -2.804 -1.198 0.00 0.00 -0.202 F ATOM 76 C LIG 1 -10.265 -2.482 -1.037 0.00 0.00 +0.043 A ATOM 77 C LIG 1 -9.089 -1.925 -1.552 0.00 0.00 +0.026 A ENDBRANCH 64 70 ENDBRANCH 51 63 ENDBRANCH 41 52 ENDBRANCH 40 44 ENDBRANCH 1 40 TORSDOF 12