REMARK Name = BDB044095 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.243 2.610 0.578 0.00 0.00 +0.102 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -1.700 2.608 0.389 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -2.059 3.293 -0.267 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -2.611 1.763 0.980 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -2.339 0.882 1.791 0.00 0.00 -0.274 OA BRANCH 4 6 ATOM 6 C LIG 1 -4.065 1.990 0.520 0.00 0.00 +0.165 C BRANCH 6 7 ATOM 7 N LIG 1 -4.902 0.949 1.127 0.00 0.00 -0.302 N ATOM 8 H LIG 1 -4.416 0.330 1.768 0.00 0.00 +0.150 HD ATOM 9 C LIG 1 -6.156 0.655 0.647 0.00 0.00 +0.234 C ATOM 10 O LIG 1 -6.672 1.344 -0.240 0.00 0.00 -0.274 OA BRANCH 9 11 ATOM 11 C LIG 1 -6.924 -0.479 1.377 0.00 0.00 +0.166 C BRANCH 11 12 ATOM 12 N LIG 1 -8.190 -0.708 0.681 0.00 0.00 -0.269 N ATOM 13 H LIG 1 -8.990 -0.138 0.918 0.00 0.00 +0.153 HD ATOM 14 C LIG 1 -8.279 -1.319 -0.533 0.00 0.00 +0.401 C ATOM 15 O LIG 1 -7.358 -1.868 -1.111 0.00 0.00 -0.226 OA BRANCH 14 16 ATOM 16 O LIG 1 -9.551 -1.210 -0.977 0.00 0.00 -0.445 OA BRANCH 16 17 ATOM 17 C LIG 1 -9.942 -1.810 -2.238 0.00 0.00 +0.107 C ATOM 18 C LIG 1 -11.436 -1.477 -2.386 0.00 0.00 +0.055 C ATOM 19 C LIG 1 -9.185 -1.185 -3.416 0.00 0.00 +0.055 C ATOM 20 C LIG 1 -9.784 -3.336 -2.196 0.00 0.00 +0.055 C ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 11 12 BRANCH 11 21 ATOM 21 C LIG 1 -6.092 -1.754 1.620 0.00 0.00 +0.067 C BRANCH 21 22 ATOM 22 C LIG 1 -6.835 -2.801 2.424 0.00 0.00 -0.045 A ATOM 23 C LIG 1 -7.460 -3.878 1.781 0.00 0.00 +0.004 A ATOM 24 C LIG 1 -8.177 -4.822 2.516 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -8.272 -4.704 3.901 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -7.646 -3.643 4.551 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -6.932 -2.694 3.817 0.00 0.00 +0.004 A ENDBRANCH 21 22 ENDBRANCH 11 21 ENDBRANCH 9 11 ENDBRANCH 6 7 BRANCH 6 28 ATOM 28 C LIG 1 -4.561 3.403 0.892 0.00 0.00 +0.086 C BRANCH 28 29 ATOM 29 C LIG 1 -4.901 4.208 -0.316 0.00 0.00 +0.038 A ATOM 30 N LIG 1 -5.906 3.849 -1.185 0.00 0.00 -0.348 N ATOM 31 H LIG 1 -6.487 3.017 -1.109 0.00 0.00 +0.166 HD ATOM 32 C LIG 1 -5.926 4.772 -2.189 0.00 0.00 +0.196 A ATOM 33 N LIG 1 -5.019 5.706 -2.005 0.00 0.00 -0.244 NA ATOM 34 C LIG 1 -4.388 5.376 -0.834 0.00 0.00 +0.133 A ENDBRANCH 28 29 ENDBRANCH 6 28 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 35 ATOM 35 C LIG 1 0.450 1.246 0.278 0.00 0.00 +0.143 C BRANCH 35 36 ATOM 36 O LIG 1 0.482 0.403 1.427 0.00 0.00 -0.389 OA ATOM 37 H LIG 1 0.216 -0.488 1.131 0.00 0.00 +0.210 HD ENDBRANCH 35 36 BRANCH 35 38 ATOM 38 C LIG 1 1.904 1.459 -0.161 0.00 0.00 +0.129 C BRANCH 38 39 ATOM 39 C LIG 1 2.418 0.324 -1.024 0.00 0.00 +0.216 C ATOM 40 N LIG 1 3.741 0.501 -1.378 0.00 0.00 -0.304 N ATOM 41 H LIG 1 4.300 1.033 -0.719 0.00 0.00 +0.149 HD ATOM 42 O LIG 1 1.730 -0.609 -1.413 0.00 0.00 -0.276 OA BRANCH 40 43 ATOM 43 C LIG 1 4.482 -0.531 -2.096 0.00 0.00 +0.159 C BRANCH 43 44 ATOM 44 C LIG 1 5.319 -1.351 -1.088 0.00 0.00 +0.234 C ATOM 45 N LIG 1 5.917 -2.476 -1.615 0.00 0.00 -0.310 N ATOM 46 H LIG 1 5.860 -2.657 -2.606 0.00 0.00 +0.149 HD ATOM 47 O LIG 1 5.441 -1.012 0.091 0.00 0.00 -0.274 OA BRANCH 45 48 ATOM 48 C LIG 1 6.838 -3.281 -0.843 0.00 0.00 +0.139 C BRANCH 48 49 ATOM 49 C LIG 1 8.247 -2.767 -0.991 0.00 0.00 -0.030 A ATOM 50 C LIG 1 8.741 -1.810 -0.089 0.00 0.00 +0.010 A ATOM 51 C LIG 1 10.027 -1.267 -0.233 0.00 0.00 -0.026 A ATOM 52 C LIG 1 10.813 -1.682 -1.316 0.00 0.00 +0.005 A ATOM 53 C LIG 1 10.337 -2.641 -2.213 0.00 0.00 +0.001 A ATOM 54 C LIG 1 9.060 -3.180 -2.054 0.00 0.00 +0.005 A BRANCH 51 55 ATOM 55 C LIG 1 10.492 -0.203 0.737 0.00 0.00 +0.180 C BRANCH 55 56 ATOM 56 N LIG 1 11.944 -0.038 0.854 0.00 0.00 -0.248 NA ATOM 57 C LIG 1 12.618 -0.917 1.494 0.00 0.00 +0.188 C BRANCH 57 58 ATOM 58 N LIG 1 12.221 -2.072 2.077 0.00 0.00 -0.370 N ATOM 59 H LIG 1 11.326 -2.405 1.738 0.00 0.00 +0.159 HD ATOM 60 H LIG 1 12.920 -2.800 1.988 0.00 0.00 +0.159 HD ENDBRANCH 57 58 BRANCH 57 61 ATOM 61 N LIG 1 13.949 -0.750 1.660 0.00 0.00 -0.370 N ATOM 62 H LIG 1 14.218 0.180 1.355 0.00 0.00 +0.159 HD ATOM 63 H LIG 1 14.236 -0.906 2.619 0.00 0.00 +0.159 HD ENDBRANCH 57 61 ENDBRANCH 55 56 ENDBRANCH 51 55 ENDBRANCH 48 49 ENDBRANCH 45 48 ENDBRANCH 43 44 BRANCH 43 64 ATOM 64 C LIG 1 5.304 0.071 -3.250 0.00 0.00 +0.034 C BRANCH 64 65 ATOM 65 C LIG 1 6.139 1.337 -2.946 0.00 0.00 -0.015 C ATOM 66 C LIG 1 6.715 1.893 -4.255 0.00 0.00 +0.007 C ATOM 67 C LIG 1 7.280 1.089 -1.963 0.00 0.00 +0.007 C ENDBRANCH 64 65 ENDBRANCH 43 64 ENDBRANCH 40 43 ENDBRANCH 38 39 ENDBRANCH 35 38 ENDBRANCH 1 35 BRANCH 1 68 ATOM 68 C LIG 1 0.234 3.356 1.843 0.00 0.00 +0.028 C BRANCH 68 70 ATOM 69 C LIG 1 1.010 2.858 4.191 0.00 0.00 +0.007 C ATOM 70 C LIG 1 -0.178 2.799 3.222 0.00 0.00 -0.015 C ATOM 71 C LIG 1 -1.347 3.588 3.818 0.00 0.00 +0.007 C ENDBRANCH 68 70 ENDBRANCH 1 68 TORSDOF 27