REMARK Name = BDB024345 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.777 -0.340 0.564 0.00 0.00 +0.171 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -2.081 -0.487 2.048 0.00 0.00 -0.022 A ATOM 3 C LIG 1 -2.580 -1.704 2.540 0.00 0.00 +0.005 A ATOM 4 C LIG 1 -2.869 -1.859 3.897 0.00 0.00 +0.000 A ATOM 5 C LIG 1 -2.673 -0.798 4.778 0.00 0.00 +0.000 A ATOM 6 C LIG 1 -2.197 0.422 4.302 0.00 0.00 +0.000 A ATOM 7 C LIG 1 -1.909 0.580 2.945 0.00 0.00 +0.005 A ENDBRANCH 1 2 BRANCH 1 8 ATOM 8 C LIG 1 -0.422 0.394 0.330 0.00 0.00 +0.240 C ATOM 9 N LIG 1 0.668 -0.417 0.562 0.00 0.00 -0.269 N ATOM 10 H LIG 1 0.521 -1.353 0.919 0.00 0.00 +0.156 HD ATOM 11 O LIG 1 -0.375 1.571 -0.029 0.00 0.00 -0.273 OA BRANCH 9 12 ATOM 12 C LIG 1 2.021 -0.106 0.453 0.00 0.00 +0.125 A ATOM 13 N LIG 1 2.829 -1.137 0.776 0.00 0.00 -0.238 NA ATOM 14 C LIG 1 4.170 -0.930 0.714 0.00 0.00 +0.137 A ATOM 15 C LIG 1 4.756 0.277 0.350 0.00 0.00 +0.070 A ATOM 16 C LIG 1 3.898 1.307 -0.022 0.00 0.00 +0.029 A ATOM 17 C LIG 1 2.515 1.123 0.042 0.00 0.00 +0.046 A BRANCH 15 18 ATOM 18 N LIG 1 6.160 0.476 0.163 0.00 0.00 -0.190 N ATOM 19 S LIG 1 7.231 -0.105 1.333 0.00 0.00 +0.114 S ATOM 20 O LIG 1 7.182 0.692 2.529 0.00 0.00 -0.138 OA ATOM 21 O LIG 1 7.163 -1.549 1.351 0.00 0.00 -0.138 OA ATOM 22 N LIG 1 8.582 0.317 0.397 0.00 0.00 -0.165 NA ATOM 23 C LIG 1 9.865 -0.213 0.869 0.00 0.00 +0.133 C ATOM 24 C LIG 1 8.253 -0.003 -1.016 0.00 0.00 +0.131 C ATOM 25 C LIG 1 6.727 0.215 -1.186 0.00 0.00 +0.150 C ENDBRANCH 15 18 ENDBRANCH 9 12 ENDBRANCH 1 8 BRANCH 1 26 ATOM 26 N LIG 1 -2.889 0.367 -0.106 0.00 0.00 -0.301 NA ATOM 27 H LIG 1 -2.797 1.360 0.118 0.00 0.00 +0.123 HD BRANCH 26 28 ATOM 28 C LIG 1 -2.870 0.195 -1.563 0.00 0.00 +0.089 C BRANCH 28 30 ATOM 29 C LIG 1 -3.864 0.925 -3.771 0.00 0.00 +0.014 C ATOM 30 C LIG 1 -4.019 0.978 -2.246 0.00 0.00 +0.030 C BRANCH 30 31 ATOM 31 C LIG 1 -5.402 0.494 -1.828 0.00 0.00 -0.043 A ATOM 32 C LIG 1 -6.257 1.358 -1.126 0.00 0.00 +0.005 A ATOM 33 C LIG 1 -7.527 0.936 -0.724 0.00 0.00 +0.019 A ATOM 34 C LIG 1 -7.962 -0.358 -1.020 0.00 0.00 +0.052 A ATOM 35 C LIG 1 -7.120 -1.227 -1.719 0.00 0.00 +0.019 A ATOM 36 C LIG 1 -5.849 -0.804 -2.119 0.00 0.00 +0.005 A BRANCH 34 37 ATOM 37 C LIG 1 -9.264 -0.793 -0.608 0.00 0.00 +0.099 C ATOM 38 N LIG 1 -10.319 -1.147 -0.280 0.00 0.00 -0.191 NA ENDBRANCH 34 37 ENDBRANCH 30 31 ENDBRANCH 28 30 ENDBRANCH 26 28 ENDBRANCH 1 26 TORSDOF 9