REMARK Name = BDB013765 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.925 -1.664 1.173 0.00 0.00 -0.030 A ATOM 2 C LIG 1 1.349 -2.100 2.376 0.00 0.00 +0.006 A ATOM 3 C LIG 1 -0.020 -1.935 2.611 0.00 0.00 +0.013 A ATOM 4 C LIG 1 -0.834 -1.358 1.633 0.00 0.00 +0.037 A ATOM 5 C LIG 1 -0.271 -0.919 0.431 0.00 0.00 +0.013 A ATOM 6 C LIG 1 1.096 -1.079 0.204 0.00 0.00 +0.006 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 -2.286 -1.193 1.902 0.00 0.00 +0.244 C ATOM 8 N LIG 1 -3.121 -1.405 0.824 0.00 0.00 -0.307 N ATOM 9 H LIG 1 -2.712 -1.633 -0.073 0.00 0.00 +0.149 HD ATOM 10 O LIG 1 -2.683 -0.894 3.022 0.00 0.00 -0.270 OA BRANCH 8 11 ATOM 11 C LIG 1 -4.532 -1.071 0.882 0.00 0.00 +0.093 C ATOM 12 C LIG 1 -5.370 -1.769 -0.194 0.00 0.00 +0.131 C ATOM 13 N LIG 1 -6.476 -0.862 -0.452 0.00 0.00 -0.287 N ATOM 14 C LIG 1 -7.752 -1.192 -0.844 0.00 0.00 +0.237 C ATOM 15 O LIG 1 -8.678 -0.381 -0.723 0.00 0.00 -0.274 OA ATOM 16 C LIG 1 -6.198 0.476 0.063 0.00 0.00 +0.164 C ATOM 17 C LIG 1 -4.771 0.414 0.612 0.00 0.00 +0.055 C BRANCH 16 18 ATOM 18 C LIG 1 -6.244 1.518 -1.071 0.00 0.00 +0.234 C ATOM 19 N LIG 1 -6.614 2.782 -0.656 0.00 0.00 -0.307 N ATOM 20 H LIG 1 -7.161 2.840 0.195 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 -5.890 1.262 -2.221 0.00 0.00 -0.274 OA BRANCH 19 22 ATOM 22 C LIG 1 -6.808 3.866 -1.612 0.00 0.00 +0.103 C ATOM 23 C LIG 1 -8.289 4.019 -1.917 0.00 0.00 -0.024 A ATOM 24 C LIG 1 -9.047 5.085 -1.394 0.00 0.00 -0.042 A ATOM 25 C LIG 1 -10.414 5.176 -1.701 0.00 0.00 +0.004 A ATOM 26 C LIG 1 -11.030 4.212 -2.497 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -10.289 3.151 -3.003 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -8.417 6.177 -0.566 0.00 0.00 +0.035 C ATOM 29 C LIG 1 -7.059 5.790 0.011 0.00 0.00 +0.007 C ATOM 30 C LIG 1 -8.928 3.056 -2.717 0.00 0.00 +0.006 A ATOM 31 C LIG 1 -6.184 5.159 -1.066 0.00 0.00 +0.027 C ENDBRANCH 19 22 ENDBRANCH 16 18 BRANCH 14 32 ATOM 32 C LIG 1 -8.008 -2.585 -1.479 0.00 0.00 +0.164 C BRANCH 32 33 ATOM 33 N LIG 1 -9.327 -2.984 -0.977 0.00 0.00 -0.302 N ATOM 34 H LIG 1 -10.076 -2.341 -1.206 0.00 0.00 +0.150 HD ATOM 35 C LIG 1 -9.430 -3.600 0.263 0.00 0.00 +0.230 C ATOM 36 O LIG 1 -8.439 -3.987 0.879 0.00 0.00 -0.274 OA BRANCH 35 37 ATOM 37 C LIG 1 -10.881 -3.664 0.796 0.00 0.00 +0.137 C ATOM 38 C LIG 1 -11.177 -2.428 1.642 0.00 0.00 +0.034 C BRANCH 37 39 ATOM 39 N LIG 1 -11.214 -4.948 1.448 0.00 0.00 -0.309 NA ATOM 40 H LIG 1 -12.217 -4.964 1.628 0.00 0.00 +0.122 HD ATOM 41 C LIG 1 -10.523 -5.201 2.707 0.00 0.00 +0.101 C ENDBRANCH 37 39 ENDBRANCH 35 37 ENDBRANCH 32 33 BRANCH 32 42 ATOM 42 C LIG 1 -7.954 -2.579 -3.040 0.00 0.00 -0.011 C ATOM 43 C LIG 1 -8.912 -1.549 -3.669 0.00 0.00 +0.013 C ATOM 44 C LIG 1 -6.524 -2.276 -3.526 0.00 0.00 +0.013 C ATOM 45 C LIG 1 -8.332 -3.979 -3.571 0.00 0.00 +0.013 C ENDBRANCH 32 42 ENDBRANCH 14 32 ENDBRANCH 8 11 ENDBRANCH 4 7 BRANCH 1 46 ATOM 46 C LIG 1 3.409 -1.821 0.915 0.00 0.00 +0.143 C BRANCH 46 47 ATOM 47 N LIG 1 4.223 -0.613 1.140 0.00 0.00 -0.289 N ATOM 48 C LIG 1 4.375 0.242 0.037 0.00 0.00 +0.237 C ATOM 49 O LIG 1 3.754 0.052 -1.015 0.00 0.00 -0.274 OA BRANCH 48 50 ATOM 50 C LIG 1 5.312 1.474 0.149 0.00 0.00 +0.167 C ATOM 51 N LIG 1 6.768 1.219 0.238 0.00 0.00 -0.284 N ATOM 52 C LIG 1 7.332 0.374 -0.722 0.00 0.00 +0.237 C ATOM 53 O LIG 1 6.617 -0.319 -1.455 0.00 0.00 -0.274 OA ATOM 54 C LIG 1 7.478 2.369 0.795 0.00 0.00 +0.144 C ATOM 55 C LIG 1 7.068 3.667 0.114 0.00 0.00 -0.027 A ATOM 56 C LIG 1 5.920 3.737 -0.714 0.00 0.00 -0.040 A ATOM 57 C LIG 1 5.587 4.947 -1.337 0.00 0.00 +0.004 A ATOM 58 C LIG 1 6.359 6.087 -1.117 0.00 0.00 +0.000 A ATOM 59 C LIG 1 7.471 6.029 -0.279 0.00 0.00 +0.000 A ATOM 60 C LIG 1 7.824 4.827 0.335 0.00 0.00 +0.005 A ATOM 61 C LIG 1 5.066 2.505 -0.963 0.00 0.00 +0.067 C BRANCH 52 62 ATOM 62 C LIG 1 8.873 0.184 -0.815 0.00 0.00 +0.164 C BRANCH 62 63 ATOM 63 C LIG 1 9.533 0.834 -2.083 0.00 0.00 -0.011 C ATOM 64 C LIG 1 9.006 0.229 -3.401 0.00 0.00 +0.013 C ATOM 65 C LIG 1 11.063 0.625 -2.044 0.00 0.00 +0.013 C ATOM 66 C LIG 1 9.289 2.351 -2.132 0.00 0.00 +0.013 C ENDBRANCH 62 63 BRANCH 62 67 ATOM 67 N LIG 1 9.020 -1.279 -0.843 0.00 0.00 -0.302 N ATOM 68 H LIG 1 8.330 -1.778 -1.397 0.00 0.00 +0.150 HD ATOM 69 C LIG 1 10.018 -1.972 -0.191 0.00 0.00 +0.230 C ATOM 70 O LIG 1 10.834 -1.405 0.530 0.00 0.00 -0.274 OA BRANCH 69 71 ATOM 71 C LIG 1 9.963 -3.501 -0.451 0.00 0.00 +0.137 C ATOM 72 C LIG 1 8.855 -4.147 0.377 0.00 0.00 +0.034 C BRANCH 71 73 ATOM 73 N LIG 1 11.280 -4.158 -0.325 0.00 0.00 -0.309 NA ATOM 74 H LIG 1 11.225 -5.086 -0.741 0.00 0.00 +0.122 HD ATOM 75 C LIG 1 11.769 -4.295 1.041 0.00 0.00 +0.101 C ENDBRANCH 71 73 ENDBRANCH 69 71 ENDBRANCH 62 67 ENDBRANCH 52 62 ENDBRANCH 48 50 BRANCH 47 76 ATOM 76 C LIG 1 4.655 -0.280 2.532 0.00 0.00 +0.107 C BRANCH 76 77 ATOM 77 C LIG 1 3.500 0.292 3.373 0.00 0.00 -0.027 A ATOM 78 C LIG 1 3.214 -0.153 4.677 0.00 0.00 +0.005 A ATOM 79 C LIG 1 2.168 0.402 5.423 0.00 0.00 +0.000 A ATOM 80 C LIG 1 1.386 1.417 4.886 0.00 0.00 +0.000 A ATOM 81 C LIG 1 1.650 1.881 3.603 0.00 0.00 +0.000 A ATOM 82 C LIG 1 2.697 1.329 2.859 0.00 0.00 +0.005 A ENDBRANCH 76 77 BRANCH 76 83 ATOM 83 C LIG 1 5.430 -1.443 3.212 0.00 0.00 +0.027 C BRANCH 83 85 ATOM 84 C LIG 1 7.898 -0.986 2.879 0.00 0.00 +0.004 C ATOM 85 C LIG 1 6.715 -1.860 2.490 0.00 0.00 -0.001 C ENDBRANCH 83 85 ENDBRANCH 76 83 ENDBRANCH 47 76 ENDBRANCH 46 47 ENDBRANCH 1 46 TORSDOF 21