REMARK Name = BDB060813 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.833 -0.314 1.291 0.00 0.00 +0.007 A ATOM 2 S LIG 1 -1.466 -0.776 -0.220 0.00 0.00 -0.087 S ATOM 3 C LIG 1 -3.104 -0.440 0.224 0.00 0.00 +0.078 A ATOM 4 C LIG 1 -3.127 0.029 1.541 0.00 0.00 +0.084 A ATOM 5 N LIG 1 -4.258 0.388 2.186 0.00 0.00 -0.226 NA ATOM 6 C LIG 1 -5.375 0.264 1.473 0.00 0.00 +0.165 A ATOM 7 N LIG 1 -5.438 -0.167 0.204 0.00 0.00 -0.211 NA ATOM 8 C LIG 1 -4.324 -0.543 -0.490 0.00 0.00 +0.140 A ATOM 9 C LIG 1 -1.836 0.091 2.141 0.00 0.00 +0.041 A ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -6.632 0.631 2.118 0.00 0.00 +0.055 A ATOM 11 C LIG 1 -6.715 1.141 3.400 0.00 0.00 +0.127 A ATOM 12 N LIG 1 -7.867 1.491 4.021 0.00 0.00 -0.222 NA ATOM 13 C LIG 1 -8.994 1.306 3.330 0.00 0.00 +0.213 A ATOM 14 N LIG 1 -9.048 0.842 2.082 0.00 0.00 -0.222 NA ATOM 15 C LIG 1 -7.867 0.507 1.510 0.00 0.00 +0.127 A BRANCH 13 16 ATOM 16 N LIG 1 -10.179 1.668 3.932 0.00 0.00 -0.327 N ATOM 17 H LIG 1 -10.002 2.361 4.645 0.00 0.00 +0.145 HD ATOM 18 H LIG 1 -10.866 1.889 3.225 0.00 0.00 +0.145 HD ENDBRANCH 13 16 ENDBRANCH 6 10 BRANCH 8 19 ATOM 19 N LIG 1 -4.547 -1.012 -1.793 0.00 0.00 -0.310 N ATOM 20 C LIG 1 -5.615 -0.265 -2.501 0.00 0.00 +0.134 C ATOM 21 C LIG 1 -6.006 -0.967 -3.809 0.00 0.00 +0.178 C ATOM 22 O LIG 1 -4.865 -1.188 -4.649 0.00 0.00 -0.377 OA ATOM 23 C LIG 1 -3.929 -2.032 -3.969 0.00 0.00 +0.178 C ATOM 24 C LIG 1 -3.425 -1.388 -2.666 0.00 0.00 +0.134 C ENDBRANCH 8 19 BRANCH 1 25 ATOM 25 C LIG 1 0.645 -0.391 1.563 0.00 0.00 +0.127 C BRANCH 25 30 ATOM 26 C LIG 1 4.213 0.643 -0.936 0.00 0.00 +0.282 C ATOM 27 N LIG 1 3.327 0.973 0.095 0.00 0.00 -0.293 N ATOM 28 C LIG 1 3.712 1.191 1.489 0.00 0.00 +0.123 C ATOM 29 C LIG 1 2.600 0.740 2.465 0.00 0.00 +0.104 C ATOM 30 N LIG 1 1.203 0.906 1.992 0.00 0.00 -0.295 NA ATOM 31 C LIG 1 1.157 1.921 0.915 0.00 0.00 +0.104 C ATOM 32 C LIG 1 2.069 1.618 -0.292 0.00 0.00 +0.123 C ATOM 33 O LIG 1 3.962 0.968 -2.098 0.00 0.00 -0.267 OA BRANCH 26 38 ATOM 34 C LIG 1 8.829 -0.785 -1.382 0.00 0.00 +0.079 A ATOM 35 C LIG 1 7.516 -0.713 -0.906 0.00 0.00 +0.148 A ATOM 36 C LIG 1 7.021 -1.515 0.118 0.00 0.00 +0.022 A ATOM 37 C LIG 1 5.662 -1.140 0.288 0.00 0.00 +0.063 A ATOM 38 C LIG 1 5.404 -0.119 -0.610 0.00 0.00 +0.191 A ATOM 39 C LIG 1 7.876 -2.458 0.717 0.00 0.00 +0.012 A ATOM 40 C LIG 1 9.199 -2.551 0.268 0.00 0.00 +0.002 A ATOM 41 O LIG 1 6.532 0.121 -1.349 0.00 0.00 -0.449 OA ATOM 42 C LIG 1 9.665 -1.730 -0.761 0.00 0.00 +0.017 A BRANCH 34 46 ATOM 43 N LIG 1 8.499 0.913 -3.102 0.00 0.00 -0.325 N ATOM 44 H LIG 1 8.849 1.463 -3.874 0.00 0.00 +0.145 HD ATOM 45 H LIG 1 7.511 0.959 -2.879 0.00 0.00 +0.145 HD ATOM 46 C LIG 1 9.359 0.060 -2.474 0.00 0.00 +0.245 C ATOM 47 O LIG 1 10.535 -0.008 -2.813 0.00 0.00 -0.270 OA ENDBRANCH 34 46 ENDBRANCH 26 38 ENDBRANCH 25 30 ENDBRANCH 1 25 TORSDOF 7