REMARK Name = BDB050934 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.675 -2.513 -0.766 0.00 0.00 +0.159 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.818 -1.730 -0.077 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -1.694 -1.554 1.287 0.00 0.00 -0.308 N ATOM 4 H LIG 1 -0.771 -1.724 1.691 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 -2.732 -1.228 -0.735 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 C LIG 1 -2.636 -0.743 2.047 0.00 0.00 +0.102 C BRANCH 6 7 ATOM 7 C LIG 1 -3.695 -1.618 2.761 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 -4.688 -2.350 1.827 0.00 0.00 -0.009 C ATOM 9 C LIG 1 -4.178 -3.750 1.411 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -5.293 -4.772 1.165 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -6.544 -4.117 0.597 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -7.109 -3.056 1.541 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -6.067 -2.467 2.494 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -1.904 0.168 3.081 0.00 0.00 +0.143 C BRANCH 14 15 ATOM 15 O LIG 1 -1.271 -0.611 4.107 0.00 0.00 -0.389 OA ATOM 16 H LIG 1 -1.959 -1.046 4.636 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 -0.819 1.068 2.495 0.00 0.00 +0.129 C BRANCH 17 18 ATOM 18 C LIG 1 -1.262 1.846 1.284 0.00 0.00 +0.216 C ATOM 19 N LIG 1 -2.219 2.799 1.547 0.00 0.00 -0.315 N ATOM 20 H LIG 1 -2.445 3.014 2.511 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 -0.793 1.631 0.173 0.00 0.00 -0.276 OA BRANCH 19 22 ATOM 22 C LIG 1 -2.737 3.690 0.525 0.00 0.00 +0.106 C BRANCH 22 23 ATOM 23 C LIG 1 -4.000 3.138 -0.137 0.00 0.00 +0.040 C BRANCH 23 24 ATOM 24 C LIG 1 -3.735 2.193 -1.312 0.00 0.00 +0.124 C BRANCH 24 25 ATOM 25 N LIG 1 -3.158 2.859 -2.462 0.00 0.00 -0.337 N ATOM 26 C LIG 1 -3.804 3.724 -3.298 0.00 0.00 +0.199 A ATOM 27 N LIG 1 -2.998 4.184 -4.230 0.00 0.00 -0.244 NA ATOM 28 C LIG 1 -1.798 3.565 -4.001 0.00 0.00 +0.130 A ATOM 29 C LIG 1 -1.873 2.738 -2.906 0.00 0.00 +0.106 A ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 19 22 ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 6 14 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 30 ATOM 30 N LIG 1 0.406 -1.585 -1.084 0.00 0.00 -0.302 N ATOM 31 H LIG 1 0.315 -1.084 -1.964 0.00 0.00 +0.150 HD ATOM 32 C LIG 1 1.235 -1.033 -0.134 0.00 0.00 +0.234 C ATOM 33 O LIG 1 1.248 -1.410 1.039 0.00 0.00 -0.274 OA BRANCH 32 34 ATOM 34 C LIG 1 2.149 0.096 -0.647 0.00 0.00 +0.163 C BRANCH 34 35 ATOM 35 N LIG 1 2.492 0.926 0.506 0.00 0.00 -0.304 N ATOM 36 H LIG 1 2.430 0.483 1.418 0.00 0.00 +0.149 HD ATOM 37 C LIG 1 2.820 2.248 0.367 0.00 0.00 +0.215 C ATOM 38 O LIG 1 2.961 2.800 -0.722 0.00 0.00 -0.276 OA BRANCH 37 39 ATOM 39 C LIG 1 3.024 2.989 1.667 0.00 0.00 +0.115 C BRANCH 39 40 ATOM 40 C LIG 1 4.456 2.864 2.185 0.00 0.00 +0.123 C BRANCH 40 41 ATOM 41 N LIG 1 5.470 3.357 1.244 0.00 0.00 -0.268 N ATOM 42 C LIG 1 5.801 4.755 1.198 0.00 0.00 +0.068 A ATOM 43 C LIG 1 6.910 5.234 0.487 0.00 0.00 +0.033 A ATOM 44 C LIG 1 7.227 6.598 0.500 0.00 0.00 +0.036 A ATOM 45 C LIG 1 6.421 7.460 1.214 0.00 0.00 +0.112 A ATOM 46 N LIG 1 5.353 7.053 1.920 0.00 0.00 -0.261 NA ATOM 47 S LIG 1 8.015 4.155 -0.395 0.00 0.00 -0.114 S ATOM 48 C LIG 1 6.810 2.889 -0.808 0.00 0.00 +0.170 C ATOM 49 C LIG 1 5.077 5.724 1.898 0.00 0.00 +0.135 A ATOM 50 C LIG 1 6.057 2.402 0.405 0.00 0.00 +0.230 C ATOM 51 O LIG 1 5.883 1.191 0.572 0.00 0.00 -0.274 OA ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 37 39 ENDBRANCH 34 35 BRANCH 34 52 ATOM 52 C LIG 1 3.408 -0.466 -1.322 0.00 0.00 +0.067 C BRANCH 52 53 ATOM 53 C LIG 1 3.167 -1.079 -2.682 0.00 0.00 -0.045 A ATOM 54 C LIG 1 2.725 -0.293 -3.756 0.00 0.00 +0.004 A ATOM 55 C LIG 1 2.524 -0.866 -5.013 0.00 0.00 +0.000 A ATOM 56 C LIG 1 2.766 -2.222 -5.209 0.00 0.00 +0.000 A ATOM 57 C LIG 1 3.210 -3.010 -4.150 0.00 0.00 +0.000 A ATOM 58 C LIG 1 3.413 -2.440 -2.895 0.00 0.00 +0.004 A ENDBRANCH 52 53 ENDBRANCH 34 52 ENDBRANCH 32 34 ENDBRANCH 1 30 BRANCH 1 59 ATOM 59 C LIG 1 -0.266 -3.795 -0.026 0.00 0.00 +0.034 C BRANCH 59 61 ATOM 60 C LIG 1 0.393 -5.139 -2.097 0.00 0.00 +0.007 C ATOM 61 C LIG 1 0.829 -4.628 -0.723 0.00 0.00 -0.015 C ATOM 62 C LIG 1 1.214 -5.814 0.169 0.00 0.00 +0.007 C ENDBRANCH 59 61 ENDBRANCH 1 59 TORSDOF 22