REMARK Name = BDB056667 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.047 -0.840 -0.532 0.00 0.00 -0.289 N ATOM 2 C LIG 1 -0.899 -0.154 0.488 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -2.421 -0.067 0.169 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -2.649 0.161 -1.325 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -1.948 -0.909 -2.176 0.00 0.00 +0.055 C ATOM 6 C LIG 1 -2.204 -0.541 -3.655 0.00 0.00 +0.021 C ATOM 7 C LIG 1 -0.446 -0.849 -1.875 0.00 0.00 +0.223 C ATOM 8 O LIG 1 0.365 -0.840 -2.801 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -0.729 -0.743 1.893 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -1.069 -2.076 2.178 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -0.937 -2.585 3.472 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -0.465 -1.766 4.494 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 -0.301 -2.395 6.087 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -0.126 -0.441 4.234 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -0.260 0.068 2.940 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 -3.142 1.002 0.989 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -4.158 0.622 1.883 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -4.819 1.580 2.652 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -6.060 1.092 3.740 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -4.483 2.926 2.546 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -3.477 3.318 1.665 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -2.811 2.363 0.892 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 1.434 -0.779 -0.273 0.00 0.00 +0.095 C BRANCH 23 25 ATOM 24 C LIG 1 1.619 -3.243 0.434 0.00 0.00 +0.009 C ATOM 25 C LIG 1 2.210 -2.131 -0.435 0.00 0.00 +0.005 C ATOM 26 C LIG 1 2.405 -2.659 -1.856 0.00 0.00 +0.009 C ENDBRANCH 23 25 BRANCH 23 27 ATOM 27 C LIG 1 2.127 0.411 -1.008 0.00 0.00 +0.131 C BRANCH 27 28 ATOM 28 N LIG 1 3.256 0.937 -0.189 0.00 0.00 -0.182 NA ATOM 29 C LIG 1 4.583 0.744 -0.797 0.00 0.00 +0.131 C BRANCH 28 30 ATOM 30 S LIG 1 2.994 2.422 0.591 0.00 0.00 +0.034 S ATOM 31 O LIG 1 1.641 2.414 1.108 0.00 0.00 -0.158 OA ATOM 32 O LIG 1 4.124 2.675 1.458 0.00 0.00 -0.158 OA BRANCH 30 33 ATOM 33 C LIG 1 2.996 3.691 -0.718 0.00 0.00 +0.148 C ATOM 34 C LIG 1 3.298 5.080 -0.221 0.00 0.00 +0.029 C ATOM 35 C LIG 1 4.332 4.320 -1.009 0.00 0.00 +0.029 C ENDBRANCH 30 33 ENDBRANCH 28 30 ENDBRANCH 27 28 ENDBRANCH 23 27 ENDBRANCH 1 23 BRANCH 5 36 ATOM 36 C LIG 1 -2.484 -2.323 -1.872 0.00 0.00 +0.136 C BRANCH 36 37 ATOM 37 C LIG 1 -1.960 -3.389 -2.796 0.00 0.00 +0.306 C ATOM 38 O LIG 1 -2.386 -3.654 -3.907 0.00 0.00 -0.251 OA BRANCH 37 39 ATOM 39 O LIG 1 -0.932 -4.074 -2.268 0.00 0.00 -0.481 OA ATOM 40 H LIG 1 -0.664 -4.695 -2.978 0.00 0.00 +0.295 HD ENDBRANCH 37 39 ENDBRANCH 36 37 ENDBRANCH 5 36 TORSDOF 11