REMARK Name = BDB044528 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.664 0.754 1.559 0.00 0.00 +0.165 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -2.785 -0.095 1.136 0.00 0.00 -0.302 N ATOM 3 H LIG 1 -2.532 -1.011 0.779 0.00 0.00 +0.150 HD ATOM 4 C LIG 1 -4.021 0.435 0.842 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -4.280 1.626 1.006 0.00 0.00 -0.274 OA BRANCH 4 6 ATOM 6 C LIG 1 -5.030 -0.570 0.248 0.00 0.00 +0.163 C BRANCH 6 7 ATOM 7 N LIG 1 -6.370 -0.021 0.443 0.00 0.00 -0.302 N ATOM 8 H LIG 1 -6.560 0.866 -0.025 0.00 0.00 +0.150 HD ATOM 9 C LIG 1 -7.060 -0.230 1.618 0.00 0.00 +0.237 C ATOM 10 O LIG 1 -6.644 -0.997 2.487 0.00 0.00 -0.273 OA BRANCH 9 11 ATOM 11 C LIG 1 -8.303 0.692 1.830 0.00 0.00 +0.114 C ATOM 12 N LIG 1 -9.180 0.754 0.639 0.00 0.00 -0.253 N ATOM 13 C LIG 1 -8.906 1.460 -0.505 0.00 0.00 +0.404 C ATOM 14 O LIG 1 -7.825 1.987 -0.732 0.00 0.00 -0.226 OA ATOM 15 C LIG 1 -10.415 0.017 0.843 0.00 0.00 +0.112 C ATOM 16 C LIG 1 -10.169 -0.810 2.091 0.00 0.00 +0.022 C ATOM 17 C LIG 1 -9.239 0.084 2.902 0.00 0.00 +0.037 C ATOM 18 C LIG 1 -7.820 2.071 2.300 0.00 0.00 +0.042 C BRANCH 13 19 ATOM 19 O LIG 1 -9.974 1.499 -1.342 0.00 0.00 -0.445 OA BRANCH 19 20 ATOM 20 C LIG 1 -9.919 2.229 -2.595 0.00 0.00 +0.107 C ATOM 21 C LIG 1 -9.612 3.715 -2.377 0.00 0.00 +0.055 C ATOM 22 C LIG 1 -11.336 2.104 -3.176 0.00 0.00 +0.055 C ATOM 23 C LIG 1 -8.931 1.578 -3.566 0.00 0.00 +0.055 C ENDBRANCH 19 20 ENDBRANCH 13 19 ENDBRANCH 9 11 ENDBRANCH 6 7 BRANCH 6 24 ATOM 24 C LIG 1 -4.707 -0.773 -1.240 0.00 0.00 +0.067 C BRANCH 24 25 ATOM 25 C LIG 1 -5.469 -1.925 -1.856 0.00 0.00 -0.045 A ATOM 26 C LIG 1 -4.934 -3.220 -1.843 0.00 0.00 +0.004 A ATOM 27 C LIG 1 -5.645 -4.282 -2.401 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -6.896 -4.060 -2.977 0.00 0.00 +0.000 A ATOM 29 C LIG 1 -7.440 -2.778 -2.989 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -6.731 -1.715 -2.429 0.00 0.00 +0.004 A ENDBRANCH 24 25 ENDBRANCH 6 24 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 33 ATOM 31 N LIG 1 0.770 0.356 1.929 0.00 0.00 -0.310 N ATOM 32 H LIG 1 0.619 0.725 2.867 0.00 0.00 +0.149 HD ATOM 33 C LIG 1 -0.359 -0.028 1.250 0.00 0.00 +0.234 C ATOM 34 O LIG 1 -0.349 -0.862 0.342 0.00 0.00 -0.274 OA BRANCH 31 35 ATOM 35 C LIG 1 2.144 -0.089 1.676 0.00 0.00 +0.087 C BRANCH 35 36 ATOM 36 C LIG 1 2.451 -0.528 0.220 0.00 0.00 +0.103 C BRANCH 36 37 ATOM 37 N LIG 1 3.902 -0.505 -0.052 0.00 0.00 -0.304 NA ATOM 38 H LIG 1 4.173 0.471 -0.161 0.00 0.00 +0.123 HD BRANCH 37 39 ATOM 39 C LIG 1 4.249 -1.260 -1.288 0.00 0.00 +0.143 C BRANCH 39 42 ATOM 40 N LIG 1 6.557 -0.501 -0.812 0.00 0.00 -0.302 N ATOM 41 H LIG 1 6.115 0.145 -0.161 0.00 0.00 +0.150 HD ATOM 42 C LIG 1 5.780 -1.517 -1.315 0.00 0.00 +0.231 C ATOM 43 O LIG 1 6.270 -2.529 -1.817 0.00 0.00 -0.274 OA BRANCH 40 44 ATOM 44 C LIG 1 8.015 -0.575 -0.757 0.00 0.00 +0.162 C BRANCH 44 45 ATOM 45 C LIG 1 8.464 0.381 0.374 0.00 0.00 +0.234 C ATOM 46 N LIG 1 9.763 0.221 0.795 0.00 0.00 -0.308 N ATOM 47 H LIG 1 10.315 -0.547 0.440 0.00 0.00 +0.149 HD ATOM 48 O LIG 1 7.699 1.218 0.852 0.00 0.00 -0.274 OA BRANCH 46 49 ATOM 49 C LIG 1 10.360 1.101 1.786 0.00 0.00 +0.159 C BRANCH 49 50 ATOM 50 C LIG 1 10.996 2.335 1.181 0.00 0.00 +0.058 A ATOM 51 N LIG 1 10.646 3.536 1.706 0.00 0.00 -0.258 NA ATOM 52 C LIG 1 11.206 4.642 1.169 0.00 0.00 +0.111 A ATOM 53 C LIG 1 12.125 4.615 0.136 0.00 0.00 +0.020 A ATOM 54 C LIG 1 12.495 3.380 -0.379 0.00 0.00 +0.003 A ATOM 55 C LIG 1 11.929 2.224 0.150 0.00 0.00 +0.025 A ENDBRANCH 49 50 ENDBRANCH 46 49 ENDBRANCH 44 45 BRANCH 44 56 ATOM 56 C LIG 1 8.629 -0.256 -2.147 0.00 0.00 +0.015 C ATOM 57 C LIG 1 8.567 1.242 -2.477 0.00 0.00 +0.010 C BRANCH 56 59 ATOM 58 C LIG 1 10.544 -0.849 -3.734 0.00 0.00 +0.004 C ATOM 59 C LIG 1 10.062 -0.807 -2.288 0.00 0.00 +0.002 C ENDBRANCH 56 59 ENDBRANCH 44 56 ENDBRANCH 40 44 ENDBRANCH 39 42 BRANCH 39 60 ATOM 60 C LIG 1 3.747 -0.595 -2.600 0.00 0.00 +0.009 C ATOM 61 C LIG 1 4.263 0.830 -2.829 0.00 0.00 +0.009 C ATOM 62 C LIG 1 4.069 -1.455 -3.829 0.00 0.00 +0.009 C ENDBRANCH 39 60 ENDBRANCH 37 39 ENDBRANCH 36 37 ENDBRANCH 35 36 BRANCH 35 63 ATOM 63 C LIG 1 2.684 -1.039 2.772 0.00 0.00 +0.026 C BRANCH 63 64 ATOM 64 C LIG 1 2.497 -2.561 2.601 0.00 0.00 -0.015 C ATOM 65 C LIG 1 3.308 -3.293 3.680 0.00 0.00 +0.007 C ATOM 66 C LIG 1 1.041 -3.005 2.685 0.00 0.00 +0.007 C ENDBRANCH 63 64 ENDBRANCH 35 63 ENDBRANCH 31 35 ENDBRANCH 1 33 BRANCH 1 67 ATOM 67 C LIG 1 -1.831 1.314 2.974 0.00 0.00 +0.088 C BRANCH 67 68 ATOM 68 C LIG 1 -1.654 0.310 4.055 0.00 0.00 +0.061 A ATOM 69 N LIG 1 -0.414 0.119 4.623 0.00 0.00 -0.241 NA ATOM 70 C LIG 1 -0.598 -0.789 5.555 0.00 0.00 +0.196 A ATOM 71 N LIG 1 -1.899 -1.207 5.602 0.00 0.00 -0.351 N ATOM 72 H LIG 1 -2.279 -1.897 6.234 0.00 0.00 +0.166 HD ATOM 73 C LIG 1 -2.588 -0.508 4.652 0.00 0.00 +0.107 A ENDBRANCH 67 68 ENDBRANCH 1 67 TORSDOF 25