REMARK Name = BDB055447 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.779 -0.694 -0.727 0.00 0.00 -0.203 N ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -2.063 -0.263 -1.228 0.00 0.00 +0.052 A ATOM 3 C LIG 1 -2.614 0.901 -0.691 0.00 0.00 +0.033 A ATOM 4 C LIG 1 -3.866 1.376 -1.119 0.00 0.00 -0.013 A ATOM 5 C LIG 1 -4.565 0.656 -2.114 0.00 0.00 -0.043 A ATOM 6 C LIG 1 -5.906 1.114 -2.623 0.00 0.00 +0.044 C ATOM 7 C LIG 1 -4.003 -0.519 -2.640 0.00 0.00 +0.006 A ATOM 8 C LIG 1 -2.760 -0.976 -2.202 0.00 0.00 +0.025 A BRANCH 4 9 ATOM 9 C LIG 1 -4.398 2.608 -0.520 0.00 0.00 -0.017 A ATOM 10 C LIG 1 -5.377 2.555 0.485 0.00 0.00 +0.010 A ATOM 11 C LIG 1 -5.877 3.728 1.057 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -5.398 4.965 0.629 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 -6.013 6.409 1.333 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -4.424 5.038 -0.364 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -3.925 3.864 -0.934 0.00 0.00 +0.010 A ENDBRANCH 4 9 ENDBRANCH 1 2 BRANCH 1 16 ATOM 16 S LIG 1 0.468 -0.594 -1.919 0.00 0.00 +0.075 S ATOM 17 O LIG 1 0.389 0.682 -2.597 0.00 0.00 -0.150 OA ATOM 18 O LIG 1 0.439 -1.849 -2.644 0.00 0.00 -0.150 OA BRANCH 16 19 ATOM 19 C LIG 1 1.965 -0.526 -0.925 0.00 0.00 +0.112 A ATOM 20 C LIG 1 3.155 -1.197 -1.290 0.00 0.00 -0.017 A ATOM 21 C LIG 1 3.276 -1.921 -2.608 0.00 0.00 +0.046 C ATOM 22 C LIG 1 4.246 -1.182 -0.380 0.00 0.00 -0.004 A ATOM 23 C LIG 1 5.519 -1.937 -0.679 0.00 0.00 +0.048 C ATOM 24 C LIG 1 4.157 -0.407 0.793 0.00 0.00 +0.125 A ATOM 25 C LIG 1 2.986 0.276 1.120 0.00 0.00 +0.048 A ATOM 26 C LIG 1 1.894 0.219 0.262 0.00 0.00 +0.032 A BRANCH 24 27 ATOM 27 O LIG 1 5.224 -0.396 1.656 0.00 0.00 -0.478 OA BRANCH 27 28 ATOM 28 C LIG 1 5.757 0.924 1.883 0.00 0.00 +0.278 C ATOM 29 C LIG 1 7.235 0.895 1.526 0.00 0.00 +0.064 C BRANCH 28 30 ATOM 30 C LIG 1 5.598 1.270 3.362 0.00 0.00 +0.346 C ATOM 31 O LIG 1 5.880 2.354 3.852 0.00 0.00 -0.247 OA BRANCH 30 32 ATOM 32 O LIG 1 5.111 0.242 4.102 0.00 0.00 -0.478 OA ATOM 33 H LIG 1 4.968 -0.542 3.526 0.00 0.00 +0.295 HD ENDBRANCH 30 32 ENDBRANCH 28 30 ENDBRANCH 27 28 ENDBRANCH 24 27 ENDBRANCH 16 19 ENDBRANCH 1 16 BRANCH 1 34 ATOM 34 C LIG 1 -0.800 -1.980 0.040 0.00 0.00 +0.131 C BRANCH 34 35 ATOM 35 C LIG 1 -1.385 -1.744 1.436 0.00 0.00 +0.020 C BRANCH 35 37 ATOM 36 C LIG 1 -2.046 -4.164 1.891 0.00 0.00 +0.004 C ATOM 37 C LIG 1 -1.249 -2.957 2.359 0.00 0.00 -0.002 C ENDBRANCH 35 37 ENDBRANCH 34 35 ENDBRANCH 1 34 TORSDOF 11