REMARK Name = BDB020294 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.856 1.421 1.402 0.00 0.00 +0.408 C ATOM 2 N LIG 1 2.914 0.553 0.851 0.00 0.00 -0.263 N ATOM 3 C LIG 1 3.318 -0.468 -0.116 0.00 0.00 +0.143 C ATOM 4 C LIG 1 2.145 -1.073 -0.918 0.00 0.00 +0.179 C ATOM 5 N LIG 1 0.987 -1.408 -0.062 0.00 0.00 -0.286 N ATOM 6 C LIG 1 -0.052 -2.072 -0.735 0.00 0.00 +0.233 C ATOM 7 O LIG 1 -0.095 -2.108 -1.969 0.00 0.00 -0.274 OA ATOM 8 C LIG 1 0.592 -0.331 0.853 0.00 0.00 +0.127 C ATOM 9 C LIG 1 1.762 0.211 1.676 0.00 0.00 +0.130 C ATOM 10 O LIG 1 3.638 2.095 2.404 0.00 0.00 -0.226 OA ENDROOT BRANCH 4 11 ATOM 11 C LIG 1 2.737 -2.337 -1.587 0.00 0.00 +0.235 C ATOM 12 N LIG 1 3.344 -2.216 -2.807 0.00 0.00 -0.309 N ATOM 13 H LIG 1 3.648 -3.106 -3.188 0.00 0.00 +0.149 HD ATOM 14 O LIG 1 2.753 -3.434 -1.021 0.00 0.00 -0.274 OA BRANCH 12 15 ATOM 15 C LIG 1 3.196 -1.106 -3.723 0.00 0.00 +0.146 C BRANCH 15 16 ATOM 16 C LIG 1 4.029 -1.349 -4.939 0.00 0.00 +0.007 A ATOM 17 S LIG 1 5.744 -1.358 -4.833 0.00 0.00 -0.100 S ATOM 18 C LIG 1 5.908 -1.673 -6.505 0.00 0.00 +0.045 A ATOM 19 C LIG 1 4.689 -1.772 -7.136 0.00 0.00 +0.008 A ATOM 20 C LIG 1 3.601 -1.581 -6.232 0.00 0.00 +0.013 A ENDBRANCH 15 16 ENDBRANCH 12 15 ENDBRANCH 4 11 BRANCH 1 21 ATOM 21 O LIG 1 5.054 1.423 0.693 0.00 0.00 -0.411 OA BRANCH 21 28 ATOM 22 C LIG 1 8.263 3.696 2.169 0.00 0.00 -0.026 A ATOM 23 C LIG 1 7.784 3.945 0.847 0.00 0.00 -0.010 A ATOM 24 C LIG 1 6.687 3.186 0.360 0.00 0.00 +0.025 A ATOM 25 C LIG 1 6.207 3.422 -0.948 0.00 0.00 +0.012 A ATOM 26 C LIG 1 6.787 4.379 -1.776 0.00 0.00 +0.001 A ATOM 27 C LIG 1 7.860 5.125 -1.312 0.00 0.00 +0.001 A ATOM 28 C LIG 1 6.111 2.208 1.198 0.00 0.00 +0.141 A ATOM 29 C LIG 1 6.618 1.929 2.464 0.00 0.00 +0.047 A ATOM 30 C LIG 1 8.351 4.910 -0.022 0.00 0.00 +0.009 A ATOM 31 C LIG 1 7.686 2.673 2.945 0.00 0.00 +0.009 A BRANCH 22 32 ATOM 32 C LIG 1 9.402 4.474 2.791 0.00 0.00 +0.113 C BRANCH 32 33 ATOM 33 N LIG 1 10.686 3.834 2.536 0.00 0.00 -0.326 NA ATOM 34 H LIG 1 10.801 3.705 1.531 0.00 0.00 +0.119 HD ATOM 35 H LIG 1 11.437 4.448 2.843 0.00 0.00 +0.119 HD ENDBRANCH 32 33 ENDBRANCH 22 32 ENDBRANCH 21 28 ENDBRANCH 1 21 BRANCH 6 36 ATOM 36 C LIG 1 -1.110 -2.821 0.123 0.00 0.00 +0.141 C BRANCH 36 37 ATOM 37 N LIG 1 -2.174 -1.886 0.569 0.00 0.00 -0.303 NA ATOM 38 H LIG 1 -2.301 -1.990 1.573 0.00 0.00 +0.123 HD BRANCH 37 39 ATOM 39 C LIG 1 -3.466 -2.153 -0.093 0.00 0.00 +0.054 C ATOM 40 C LIG 1 -3.505 -1.609 -1.528 0.00 0.00 +0.019 C ATOM 41 C LIG 1 -3.463 -0.080 -1.572 0.00 0.00 +0.010 C ATOM 42 C LIG 1 -4.619 0.557 -0.779 0.00 0.00 -0.015 C ATOM 43 C LIG 1 -4.516 2.092 -0.773 0.00 0.00 +0.091 C ATOM 44 N LIG 1 -5.876 2.492 -0.408 0.00 0.00 -0.298 NA ATOM 45 C LIG 1 -6.774 1.642 -1.196 0.00 0.00 +0.085 C ATOM 46 C LIG 1 -5.982 0.360 -1.473 0.00 0.00 +0.023 C ATOM 47 C LIG 1 -4.638 -0.001 0.669 0.00 0.00 +0.010 C ATOM 48 C LIG 1 -4.609 -1.531 0.725 0.00 0.00 +0.019 C BRANCH 44 49 ATOM 49 C LIG 1 -6.117 3.925 -0.592 0.00 0.00 +0.119 C BRANCH 49 50 ATOM 50 C LIG 1 -7.463 4.361 -0.052 0.00 0.00 -0.033 A ATOM 51 C LIG 1 -8.458 4.855 -0.909 0.00 0.00 +0.005 A ATOM 52 C LIG 1 -9.702 5.240 -0.402 0.00 0.00 +0.000 A ATOM 53 C LIG 1 -9.963 5.137 0.963 0.00 0.00 +0.000 A ATOM 54 C LIG 1 -8.982 4.653 1.827 0.00 0.00 +0.000 A ATOM 55 C LIG 1 -7.740 4.264 1.320 0.00 0.00 +0.005 A ENDBRANCH 49 50 ENDBRANCH 44 49 ENDBRANCH 37 39 ENDBRANCH 36 37 BRANCH 36 56 ATOM 56 C LIG 1 -0.447 -3.586 1.295 0.00 0.00 +0.031 C BRANCH 56 57 ATOM 57 C LIG 1 -1.382 -4.506 2.111 0.00 0.00 -0.009 C ATOM 58 C LIG 1 -0.631 -5.041 3.350 0.00 0.00 +0.003 C ATOM 59 C LIG 1 -1.226 -6.325 3.932 0.00 0.00 +0.000 C ATOM 60 C LIG 1 -2.708 -6.462 3.620 0.00 0.00 +0.000 C ATOM 61 C LIG 1 -2.969 -6.483 2.113 0.00 0.00 +0.000 C ATOM 62 C LIG 1 -1.954 -5.672 1.299 0.00 0.00 +0.003 C ENDBRANCH 56 57 ENDBRANCH 36 56 ENDBRANCH 6 36 TORSDOF 14