REMARK Name = BDB050503 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.594 1.712 2.316 0.00 0.00 +0.227 C ATOM 2 N LIG 1 -1.334 1.329 1.006 0.00 0.00 -0.285 N ATOM 3 H LIG 1 -1.880 1.766 0.276 0.00 0.00 +0.155 HD ATOM 4 O LIG 1 -0.889 1.476 3.292 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 -0.431 0.333 0.581 0.00 0.00 +0.034 A ATOM 6 C LIG 1 -0.342 0.098 -0.798 0.00 0.00 +0.025 A ATOM 7 C LIG 1 0.452 -0.939 -1.295 0.00 0.00 +0.030 A ATOM 8 C LIG 1 1.167 -1.744 -0.407 0.00 0.00 +0.109 A ATOM 9 C LIG 1 1.086 -1.521 0.967 0.00 0.00 +0.030 A ATOM 10 C LIG 1 0.297 -0.476 1.456 0.00 0.00 +0.025 A BRANCH 8 11 ATOM 11 S LIG 1 2.093 -3.127 -1.023 0.00 0.00 +0.076 S ATOM 12 O LIG 1 1.547 -3.460 -2.325 0.00 0.00 -0.150 OA ATOM 13 O LIG 1 2.189 -4.138 0.006 0.00 0.00 -0.150 OA BRANCH 11 14 ATOM 14 N LIG 1 3.595 -2.489 -1.337 0.00 0.00 -0.169 N ATOM 15 H LIG 1 3.842 -2.523 -2.315 0.00 0.00 +0.178 HD ATOM 16 C LIG 1 4.448 -1.963 -0.383 0.00 0.00 +0.319 C ATOM 17 N LIG 1 5.622 -1.524 -0.925 0.00 0.00 -0.295 N ATOM 18 H LIG 1 5.709 -1.515 -1.929 0.00 0.00 +0.151 HD ATOM 19 O LIG 1 4.167 -1.878 0.801 0.00 0.00 -0.251 OA BRANCH 17 20 ATOM 20 C LIG 1 6.590 -0.762 -0.143 0.00 0.00 +0.074 C ATOM 21 C LIG 1 8.010 -0.972 -0.690 0.00 0.00 +0.022 C ATOM 22 C LIG 1 8.344 0.006 -1.811 0.00 0.00 +0.002 C ATOM 23 C LIG 1 8.224 1.464 -1.371 0.00 0.00 +0.000 C ATOM 24 C LIG 1 7.374 1.660 -0.115 0.00 0.00 +0.002 C ATOM 25 C LIG 1 6.174 0.720 -0.101 0.00 0.00 +0.022 C ENDBRANCH 17 20 ENDBRANCH 11 14 ENDBRANCH 8 11 ENDBRANCH 2 5 BRANCH 1 26 ATOM 26 C LIG 1 -2.912 2.462 2.456 0.00 0.00 +0.173 C BRANCH 26 27 ATOM 27 S LIG 1 -4.229 1.377 3.091 0.00 0.00 -0.078 S BRANCH 27 38 ATOM 28 N LIG 1 -4.366 0.039 0.686 0.00 0.00 -0.255 N ATOM 29 C LIG 1 -3.923 -0.972 -0.182 0.00 0.00 +0.267 A ATOM 30 O LIG 1 -4.079 -0.989 -1.403 0.00 0.00 -0.267 OA ATOM 31 C LIG 1 -3.216 -2.112 0.427 0.00 0.00 +0.065 A ATOM 32 C LIG 1 -3.014 -2.093 1.799 0.00 0.00 +0.079 A ATOM 33 C LIG 1 -2.332 -3.156 2.396 0.00 0.00 +0.028 A ATOM 34 C LIG 1 -1.862 -4.222 1.629 0.00 0.00 +0.002 A ATOM 35 C LIG 1 -2.069 -4.232 0.255 0.00 0.00 +0.001 A ATOM 36 N LIG 1 -3.404 -1.014 2.591 0.00 0.00 -0.223 NA ATOM 37 C LIG 1 -2.749 -3.177 -0.355 0.00 0.00 +0.015 A ATOM 38 C LIG 1 -4.005 -0.018 2.034 0.00 0.00 +0.177 A BRANCH 28 42 ATOM 39 C LIG 1 -6.813 3.137 -0.935 0.00 0.00 +0.120 A ATOM 40 C LIG 1 -5.656 2.725 -1.595 0.00 0.00 +0.047 A ATOM 41 C LIG 1 -4.859 1.702 -1.073 0.00 0.00 +0.030 A ATOM 42 C LIG 1 -5.193 1.078 0.136 0.00 0.00 +0.052 A ATOM 43 C LIG 1 -6.374 1.481 0.776 0.00 0.00 +0.030 A ATOM 44 C LIG 1 -7.174 2.506 0.251 0.00 0.00 +0.047 A BRANCH 39 46 ATOM 45 C LIG 1 -8.665 4.629 -0.900 0.00 0.00 +0.277 C ATOM 46 O LIG 1 -7.495 4.146 -1.553 0.00 0.00 -0.495 OA ENDBRANCH 39 46 ENDBRANCH 28 42 ENDBRANCH 27 38 ENDBRANCH 26 27 ENDBRANCH 1 26 TORSDOF 9