REMARK Name = BDB042237 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.164 -1.097 0.450 0.00 0.00 -0.039 A ATOM 2 C LIG 1 -0.921 -1.331 -0.404 0.00 0.00 +0.004 A ATOM 3 C LIG 1 -1.865 -0.331 -0.645 0.00 0.00 +0.004 A ATOM 4 C LIG 1 -1.753 0.919 -0.022 0.00 0.00 -0.039 A ATOM 5 C LIG 1 -0.682 1.148 0.850 0.00 0.00 +0.004 A ATOM 6 C LIG 1 0.264 0.149 1.086 0.00 0.00 +0.004 A ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 1.187 -2.173 0.740 0.00 0.00 +0.130 C BRANCH 7 10 ATOM 8 N LIG 1 2.454 -2.403 -1.401 0.00 0.00 -0.311 N ATOM 9 H LIG 1 2.699 -3.040 -2.151 0.00 0.00 +0.149 HD ATOM 10 C LIG 1 1.626 -2.971 -0.476 0.00 0.00 +0.218 C ATOM 11 O LIG 1 1.251 -4.131 -0.656 0.00 0.00 -0.275 OA BRANCH 8 14 ATOM 12 N LIG 1 5.202 0.065 -0.569 0.00 0.00 -0.299 NA ATOM 13 C LIG 1 4.568 -1.249 -0.779 0.00 0.00 +0.106 C ATOM 14 C LIG 1 3.135 -1.115 -1.336 0.00 0.00 +0.087 C ATOM 15 C LIG 1 3.154 -0.448 -2.717 0.00 0.00 +0.025 C ATOM 16 C LIG 1 4.388 0.429 -2.923 0.00 0.00 +0.017 C ATOM 17 C LIG 1 4.872 1.050 -1.614 0.00 0.00 +0.084 C BRANCH 12 18 ATOM 18 C LIG 1 6.654 -0.068 -0.335 0.00 0.00 +0.104 C BRANCH 18 20 ATOM 19 N LIG 1 8.743 1.098 0.639 0.00 0.00 -0.287 NA ATOM 20 C LIG 1 7.269 1.143 0.441 0.00 0.00 +0.085 C ATOM 21 C LIG 1 6.539 1.280 1.819 0.00 0.00 +0.101 C ATOM 22 N LIG 1 7.280 1.961 2.893 0.00 0.00 -0.311 NA ATOM 23 H LIG 1 6.629 2.384 3.550 0.00 0.00 +0.122 HD ATOM 24 C LIG 1 8.233 2.948 2.379 0.00 0.00 +0.065 C ATOM 25 C LIG 1 7.508 4.213 1.906 0.00 0.00 +0.025 C ATOM 26 C LIG 1 9.180 2.371 1.280 0.00 0.00 +0.103 C BRANCH 19 27 ATOM 27 C LIG 1 9.493 0.850 -0.611 0.00 0.00 +0.181 C BRANCH 27 37 ATOM 28 C LIG 1 15.341 0.497 0.475 0.00 0.00 +0.023 A ATOM 29 C LIG 1 15.636 -0.651 1.402 0.00 0.00 +0.253 A ATOM 30 O LIG 1 16.764 -0.893 1.816 0.00 0.00 -0.268 OA ATOM 31 N LIG 1 14.553 -1.416 1.781 0.00 0.00 -0.324 N ATOM 32 H LIG 1 14.752 -2.193 2.397 0.00 0.00 +0.169 HD ATOM 33 C LIG 1 13.275 -1.137 1.384 0.00 0.00 +0.048 A ATOM 34 C LIG 1 12.056 -1.920 1.774 0.00 0.00 +0.023 C ATOM 35 C LIG 1 10.951 -1.078 1.077 0.00 0.00 +0.126 C ATOM 36 N LIG 1 11.648 -0.003 0.331 0.00 0.00 -0.268 N ATOM 37 C LIG 1 11.018 0.967 -0.439 0.00 0.00 +0.234 C ATOM 38 O LIG 1 11.607 1.897 -0.999 0.00 0.00 -0.274 OA ATOM 39 C LIG 1 11.852 -1.946 3.292 0.00 0.00 +0.019 C ATOM 40 C LIG 1 12.097 -3.345 1.212 0.00 0.00 +0.019 C ATOM 41 C LIG 1 12.996 -0.100 0.588 0.00 0.00 +0.057 A ATOM 42 C LIG 1 14.061 0.744 0.120 0.00 0.00 +0.034 A BRANCH 28 43 ATOM 43 C LIG 1 16.499 1.344 0.030 0.00 0.00 +0.075 C BRANCH 43 48 ATOM 44 C LIG 1 19.340 -0.949 -4.516 0.00 0.00 +0.044 C ATOM 45 C LIG 1 18.623 -0.333 -3.353 0.00 0.00 -0.050 A ATOM 46 C LIG 1 17.448 0.401 -3.546 0.00 0.00 +0.003 A ATOM 47 C LIG 1 16.765 0.946 -2.457 0.00 0.00 +0.004 A ATOM 48 C LIG 1 17.242 0.763 -1.151 0.00 0.00 -0.043 A ATOM 49 C LIG 1 18.405 0.007 -0.959 0.00 0.00 +0.004 A ATOM 50 C LIG 1 19.088 -0.538 -2.049 0.00 0.00 +0.003 A ENDBRANCH 43 48 ENDBRANCH 28 43 ENDBRANCH 27 37 ENDBRANCH 19 27 ENDBRANCH 18 20 ENDBRANCH 12 18 ENDBRANCH 8 14 ENDBRANCH 7 10 ENDBRANCH 1 7 BRANCH 4 51 ATOM 51 C LIG 1 -2.799 1.988 -0.245 0.00 0.00 +0.130 C BRANCH 51 52 ATOM 52 C LIG 1 -3.839 2.149 0.856 0.00 0.00 +0.218 C ATOM 53 N LIG 1 -4.033 1.058 1.673 0.00 0.00 -0.311 N ATOM 54 H LIG 1 -3.715 0.168 1.309 0.00 0.00 +0.149 HD ATOM 55 O LIG 1 -4.489 3.188 0.963 0.00 0.00 -0.275 OA BRANCH 53 56 ATOM 56 C LIG 1 -5.185 0.961 2.572 0.00 0.00 +0.087 C ATOM 57 C LIG 1 -6.396 0.355 1.820 0.00 0.00 +0.106 C ATOM 58 N LIG 1 -6.128 -1.039 1.399 0.00 0.00 -0.299 NA ATOM 59 C LIG 1 -5.845 -1.883 2.575 0.00 0.00 +0.084 C ATOM 60 C LIG 1 -4.657 -1.371 3.389 0.00 0.00 +0.017 C ATOM 61 C LIG 1 -4.831 0.095 3.783 0.00 0.00 +0.025 C BRANCH 58 62 ATOM 62 C LIG 1 -7.226 -1.646 0.609 0.00 0.00 +0.104 C BRANCH 62 63 ATOM 63 C LIG 1 -7.810 -0.820 -0.587 0.00 0.00 +0.085 C ATOM 64 N LIG 1 -8.697 0.325 -0.215 0.00 0.00 -0.287 NA ATOM 65 C LIG 1 -9.092 1.020 -1.463 0.00 0.00 +0.103 C ATOM 66 C LIG 1 -9.768 0.099 -2.517 0.00 0.00 +0.065 C ATOM 67 C LIG 1 -10.044 0.877 -3.801 0.00 0.00 +0.025 C ATOM 68 N LIG 1 -8.950 -1.083 -2.833 0.00 0.00 -0.311 NA ATOM 69 H LIG 1 -9.471 -1.724 -3.429 0.00 0.00 +0.122 HD ATOM 70 C LIG 1 -8.500 -1.772 -1.613 0.00 0.00 +0.101 C BRANCH 64 71 ATOM 71 C LIG 1 -9.866 -0.043 0.618 0.00 0.00 +0.181 C BRANCH 71 72 ATOM 72 C LIG 1 -10.502 1.215 1.230 0.00 0.00 +0.234 C ATOM 73 N LIG 1 -11.696 1.708 0.735 0.00 0.00 -0.268 N ATOM 74 C LIG 1 -12.723 1.165 0.004 0.00 0.00 +0.057 A ATOM 75 C LIG 1 -13.565 2.117 -0.421 0.00 0.00 +0.048 A ATOM 76 N LIG 1 -14.638 1.833 -1.215 0.00 0.00 -0.324 N ATOM 77 H LIG 1 -15.229 2.572 -1.576 0.00 0.00 +0.169 HD ATOM 78 C LIG 1 -14.938 0.557 -1.634 0.00 0.00 +0.253 A ATOM 79 C LIG 1 -14.091 -0.539 -1.048 0.00 0.00 +0.023 A ATOM 80 O LIG 1 -15.849 0.337 -2.424 0.00 0.00 -0.268 OA ATOM 81 C LIG 1 -13.177 3.493 0.036 0.00 0.00 +0.023 C ATOM 82 C LIG 1 -14.292 4.186 0.821 0.00 0.00 +0.019 C ATOM 83 C LIG 1 -12.722 4.364 -1.141 0.00 0.00 +0.019 C ATOM 84 C LIG 1 -13.037 -0.212 -0.270 0.00 0.00 +0.034 A ATOM 85 C LIG 1 -11.987 3.139 0.963 0.00 0.00 +0.126 C ATOM 86 O LIG 1 -9.890 1.838 2.109 0.00 0.00 -0.274 OA BRANCH 79 87 ATOM 87 C LIG 1 -14.482 -1.953 -1.378 0.00 0.00 +0.075 C BRANCH 87 88 ATOM 88 C LIG 1 -15.556 -2.505 -0.467 0.00 0.00 -0.043 A ATOM 89 C LIG 1 -16.913 -2.363 -0.801 0.00 0.00 +0.007 A ATOM 90 C LIG 1 -17.905 -2.861 0.045 0.00 0.00 +0.038 A ATOM 91 C LIG 1 -17.542 -3.499 1.224 0.00 0.00 +0.123 A ATOM 92 F LIG 1 -18.494 -3.979 2.035 0.00 0.00 -0.205 F ATOM 93 C LIG 1 -16.206 -3.645 1.577 0.00 0.00 +0.038 A ATOM 94 C LIG 1 -15.212 -3.147 0.733 0.00 0.00 +0.007 A ENDBRANCH 87 88 ENDBRANCH 79 87 ENDBRANCH 71 72 ENDBRANCH 64 71 ENDBRANCH 62 63 ENDBRANCH 58 62 ENDBRANCH 53 56 ENDBRANCH 51 52 ENDBRANCH 4 51 TORSDOF 18