REMARK Name = BDB033379 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.802 -2.006 -1.447 0.00 0.00 +0.167 A ATOM 2 C LIG 1 -4.034 -1.522 -1.880 0.00 0.00 +0.186 A ATOM 3 C LIG 1 -5.000 -2.481 -2.121 0.00 0.00 +0.162 A ATOM 4 N LIG 1 -4.824 -3.804 -1.928 0.00 0.00 -0.240 NA ATOM 5 C LIG 1 -3.620 -4.155 -1.465 0.00 0.00 +0.223 A ATOM 6 N LIG 1 -2.593 -3.327 -1.228 0.00 0.00 -0.217 NA ENDROOT BRANCH 1 12 ATOM 7 N LIG 1 2.985 0.418 -0.223 0.00 0.00 -0.300 NA ATOM 8 C LIG 1 2.443 -0.701 0.565 0.00 0.00 +0.085 C ATOM 9 C LIG 1 1.495 -1.595 -0.230 0.00 0.00 +0.025 C ATOM 10 C LIG 1 0.282 -0.786 -0.708 0.00 0.00 +0.004 C ATOM 11 C LIG 1 -1.044 -1.077 0.027 0.00 0.00 +0.115 C ATOM 12 N LIG 1 -1.698 -1.125 -1.272 0.00 0.00 -0.311 N ATOM 13 C LIG 1 -0.432 -1.447 -1.905 0.00 0.00 +0.115 C ATOM 14 C LIG 1 0.596 0.711 -0.871 0.00 0.00 +0.025 C ATOM 15 C LIG 1 2.059 0.877 -1.277 0.00 0.00 +0.085 C BRANCH 7 16 ATOM 16 C LIG 1 4.309 0.138 -0.811 0.00 0.00 +0.116 C BRANCH 16 20 ATOM 17 C LIG 1 8.147 1.343 0.402 0.00 0.00 +0.102 C ATOM 18 C LIG 1 7.866 -0.148 0.137 0.00 0.00 +0.180 C ATOM 19 O LIG 1 6.652 -0.318 -0.589 0.00 0.00 -0.374 OA ATOM 20 C LIG 1 5.488 0.026 0.187 0.00 0.00 +0.132 C ATOM 21 C LIG 1 5.702 1.311 1.011 0.00 0.00 +0.034 C ATOM 22 C LIG 1 6.847 2.154 0.457 0.00 0.00 +0.025 C BRANCH 17 23 ATOM 23 N LIG 1 8.880 1.468 1.677 0.00 0.00 -0.189 NA ATOM 24 H LIG 1 8.363 1.346 2.549 0.00 0.00 +0.148 HD BRANCH 23 25 ATOM 25 S LIG 1 10.131 2.569 1.810 0.00 0.00 +0.029 S ATOM 26 O LIG 1 9.800 3.721 1.003 0.00 0.00 -0.158 OA ATOM 27 O LIG 1 10.400 2.691 3.226 0.00 0.00 -0.158 OA BRANCH 25 29 ATOM 28 C LIG 1 11.793 0.365 1.699 0.00 0.00 +0.029 C ATOM 29 C LIG 1 11.498 1.700 1.047 0.00 0.00 +0.181 C ENDBRANCH 25 29 ENDBRANCH 23 25 ENDBRANCH 17 23 ENDBRANCH 16 20 ENDBRANCH 7 16 ENDBRANCH 1 12 BRANCH 2 30 ATOM 30 O LIG 1 -4.368 -0.227 -2.185 0.00 0.00 -0.450 OA BRANCH 30 31 ATOM 31 C LIG 1 -3.974 0.767 -1.322 0.00 0.00 +0.141 A ATOM 32 C LIG 1 -4.471 0.915 -0.021 0.00 0.00 +0.082 A ATOM 33 C LIG 1 -3.978 1.929 0.809 0.00 0.00 +0.055 A ATOM 34 C LIG 1 -3.072 2.846 0.293 0.00 0.00 +0.124 A ATOM 35 F LIG 1 -2.623 3.839 1.073 0.00 0.00 -0.205 F ATOM 36 C LIG 1 -2.638 2.764 -1.025 0.00 0.00 +0.042 A ATOM 37 C LIG 1 -3.092 1.724 -1.836 0.00 0.00 +0.050 A BRANCH 32 38 ATOM 38 C LIG 1 -5.426 -0.027 0.571 0.00 0.00 +0.251 C ATOM 39 N LIG 1 -6.812 0.167 0.449 0.00 0.00 -0.289 N ATOM 40 O LIG 1 -4.910 -0.940 1.216 0.00 0.00 -0.270 OA BRANCH 39 41 ATOM 41 C LIG 1 -7.757 -0.876 1.014 0.00 0.00 +0.105 C ATOM 42 C LIG 1 -7.520 -2.358 0.597 0.00 0.00 +0.135 C ATOM 43 C LIG 1 -7.955 -2.742 2.034 0.00 0.00 +0.035 C ATOM 44 C LIG 1 -7.575 -1.312 2.483 0.00 0.00 +0.027 C BRANCH 42 45 ATOM 45 O LIG 1 -8.345 -2.843 -0.486 0.00 0.00 -0.390 OA ATOM 46 H LIG 1 -9.260 -2.787 -0.165 0.00 0.00 +0.210 HD ENDBRANCH 42 45 ENDBRANCH 39 41 BRANCH 39 47 ATOM 47 C LIG 1 -7.497 1.248 -0.320 0.00 0.00 +0.071 C ATOM 48 C LIG 1 -7.085 2.672 0.046 0.00 0.00 +0.028 C ATOM 49 C LIG 1 -7.472 1.010 -1.827 0.00 0.00 +0.028 C ENDBRANCH 39 47 ENDBRANCH 32 38 ENDBRANCH 30 31 ENDBRANCH 2 30 TORSDOF 12