REMARK Name = BDB043754 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.424 -0.130 -1.274 0.00 0.00 +0.129 C ENDROOT BRANCH 1 5 ATOM 2 C LIG 1 2.761 1.011 0.318 0.00 0.00 +0.230 C ATOM 3 N LIG 1 1.696 0.289 0.842 0.00 0.00 -0.256 N ATOM 4 H LIG 1 1.804 -0.065 1.790 0.00 0.00 +0.157 HD ATOM 5 C LIG 1 0.724 -0.421 0.178 0.00 0.00 +0.222 C ATOM 6 O LIG 1 0.120 -1.313 0.779 0.00 0.00 -0.275 OA ATOM 7 O LIG 1 2.875 1.329 -0.866 0.00 0.00 -0.275 OA BRANCH 2 8 ATOM 8 C LIG 1 3.834 1.424 1.329 0.00 0.00 +0.148 C BRANCH 8 12 ATOM 9 C LIG 1 6.822 -2.468 1.549 0.00 0.00 +0.087 A ATOM 10 C LIG 1 5.750 -1.592 1.929 0.00 0.00 +0.183 A ATOM 11 N LIG 1 5.568 -0.431 1.233 0.00 0.00 -0.282 N ATOM 12 C LIG 1 4.467 0.160 1.807 0.00 0.00 +0.150 A ATOM 13 N LIG 1 4.024 -0.613 2.784 0.00 0.00 -0.133 NA ATOM 14 C LIG 1 6.411 -0.101 0.190 0.00 0.00 +0.122 A ATOM 15 C LIG 1 7.418 -0.949 -0.112 0.00 0.00 +0.088 A ATOM 16 N LIG 1 4.839 -1.721 2.863 0.00 0.00 -0.128 NA ATOM 17 N LIG 1 7.622 -2.151 0.563 0.00 0.00 -0.246 NA BRANCH 15 18 ATOM 18 C LIG 1 8.343 -0.628 -1.226 0.00 0.00 +0.002 A ATOM 19 C LIG 1 8.738 -1.640 -2.117 0.00 0.00 +0.010 A ATOM 20 C LIG 1 9.614 -1.364 -3.171 0.00 0.00 +0.001 A ATOM 21 C LIG 1 10.118 -0.077 -3.340 0.00 0.00 +0.000 A ATOM 22 C LIG 1 9.752 0.935 -2.454 0.00 0.00 +0.001 A ATOM 23 C LIG 1 8.872 0.660 -1.402 0.00 0.00 +0.010 A ENDBRANCH 15 18 BRANCH 9 24 ATOM 24 C LIG 1 7.028 -3.767 2.293 0.00 0.00 +0.062 C BRANCH 24 26 ATOM 25 C LIG 1 7.724 -4.859 4.442 0.00 0.00 +0.007 C ATOM 26 C LIG 1 7.763 -3.565 3.627 0.00 0.00 -0.011 C ATOM 27 C LIG 1 9.215 -3.128 3.421 0.00 0.00 +0.007 C ENDBRANCH 24 26 ENDBRANCH 9 24 ENDBRANCH 8 12 BRANCH 8 28 ATOM 28 C LIG 1 3.276 2.272 2.484 0.00 0.00 +0.057 C BRANCH 28 29 ATOM 29 C LIG 1 3.147 3.727 2.106 0.00 0.00 -0.028 A ATOM 30 C LIG 1 2.016 4.218 1.461 0.00 0.00 +0.114 A ATOM 31 N LIG 1 1.869 5.505 1.075 0.00 0.00 -0.263 NA ATOM 32 C LIG 1 2.889 6.346 1.341 0.00 0.00 +0.111 A ATOM 33 C LIG 1 4.059 5.958 1.972 0.00 0.00 +0.020 A ATOM 34 C LIG 1 4.188 4.628 2.357 0.00 0.00 +0.006 A ENDBRANCH 28 29 ENDBRANCH 8 28 ENDBRANCH 2 8 ENDBRANCH 1 5 BRANCH 1 35 ATOM 35 C LIG 1 -0.361 1.167 -1.504 0.00 0.00 +0.143 C BRANCH 35 36 ATOM 36 O LIG 1 0.425 2.304 -1.155 0.00 0.00 -0.389 OA ATOM 37 H LIG 1 1.316 2.203 -1.560 0.00 0.00 +0.210 HD ENDBRANCH 35 36 BRANCH 35 38 ATOM 38 C LIG 1 -1.726 1.241 -0.763 0.00 0.00 +0.102 C BRANCH 38 39 ATOM 39 N LIG 1 -2.581 0.087 -1.045 0.00 0.00 -0.309 N ATOM 40 H LIG 1 -2.347 -0.520 -1.821 0.00 0.00 +0.149 HD ATOM 41 C LIG 1 -3.690 -0.221 -0.284 0.00 0.00 +0.230 C ATOM 42 O LIG 1 -4.061 0.474 0.663 0.00 0.00 -0.274 OA BRANCH 41 43 ATOM 43 C LIG 1 -4.422 -1.533 -0.697 0.00 0.00 +0.141 C BRANCH 43 44 ATOM 44 N LIG 1 -5.550 -1.786 0.219 0.00 0.00 -0.302 NA ATOM 45 H LIG 1 -5.996 -0.883 0.415 0.00 0.00 +0.123 HD BRANCH 44 46 ATOM 46 C LIG 1 -5.115 -2.342 1.501 0.00 0.00 +0.117 C BRANCH 46 47 ATOM 47 C LIG 1 -6.298 -2.452 2.433 0.00 0.00 -0.033 A ATOM 48 C LIG 1 -6.583 -1.423 3.345 0.00 0.00 +0.009 A ATOM 49 C LIG 1 -7.713 -1.488 4.176 0.00 0.00 -0.033 A ATOM 50 C LIG 1 -8.564 -2.597 4.081 0.00 0.00 +0.005 A ATOM 51 C LIG 1 -8.296 -3.619 3.170 0.00 0.00 +0.001 A ATOM 52 C LIG 1 -7.173 -3.545 2.345 0.00 0.00 +0.005 A BRANCH 49 53 ATOM 53 C LIG 1 -8.035 -0.351 5.114 0.00 0.00 +0.113 C BRANCH 53 54 ATOM 54 N LIG 1 -8.726 0.728 4.418 0.00 0.00 -0.326 NA ATOM 55 H LIG 1 -9.550 0.335 3.956 0.00 0.00 +0.119 HD ATOM 56 H LIG 1 -8.127 1.054 3.658 0.00 0.00 +0.119 HD ENDBRANCH 53 54 ENDBRANCH 49 53 ENDBRANCH 46 47 ENDBRANCH 44 46 ENDBRANCH 43 44 BRANCH 43 57 ATOM 57 C LIG 1 -4.950 -1.438 -2.148 0.00 0.00 +0.031 C BRANCH 57 58 ATOM 58 C LIG 1 -5.433 -2.776 -2.754 0.00 0.00 -0.015 C ATOM 59 C LIG 1 -5.396 -2.689 -4.285 0.00 0.00 +0.007 C ATOM 60 C LIG 1 -6.848 -3.161 -2.314 0.00 0.00 +0.007 C ENDBRANCH 57 58 ENDBRANCH 43 57 ENDBRANCH 41 43 ENDBRANCH 38 39 BRANCH 38 61 ATOM 61 C LIG 1 -2.451 2.599 -0.993 0.00 0.00 +0.028 C BRANCH 61 62 ATOM 62 C LIG 1 -2.607 3.103 -2.450 0.00 0.00 -0.009 C ATOM 63 C LIG 1 -3.417 2.176 -3.371 0.00 0.00 +0.003 C ATOM 64 C LIG 1 -4.909 2.170 -3.048 0.00 0.00 +0.000 C ATOM 65 C LIG 1 -5.496 3.576 -3.082 0.00 0.00 +0.000 C ATOM 66 C LIG 1 -4.730 4.523 -2.165 0.00 0.00 +0.000 C ATOM 67 C LIG 1 -3.230 4.516 -2.470 0.00 0.00 +0.003 C ENDBRANCH 61 62 ENDBRANCH 38 61 ENDBRANCH 35 38 ENDBRANCH 1 35 TORSDOF 22