REMARK Name = BDB009786 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.336 -0.143 0.507 0.00 0.00 -0.289 N ATOM 2 C LIG 1 -1.362 -0.113 -0.570 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -2.729 0.447 -0.035 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -3.161 -0.105 1.337 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -2.133 -1.010 2.033 0.00 0.00 +0.055 C ATOM 6 C LIG 1 -2.245 -2.449 1.495 0.00 0.00 +0.021 C ATOM 7 C LIG 1 -0.722 -0.451 1.818 0.00 0.00 +0.223 C ATOM 8 O LIG 1 0.034 -0.314 2.781 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -0.959 0.694 -1.813 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -0.849 0.054 -3.063 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -0.535 0.782 -4.214 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -0.333 2.157 -4.129 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 0.062 3.055 -5.542 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -0.445 2.812 -2.905 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -0.760 2.085 -1.754 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 -3.883 0.343 -1.030 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -4.519 1.507 -1.486 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -5.588 1.432 -2.383 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -6.335 2.883 -2.935 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -6.047 0.201 -2.835 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -5.420 -0.963 -2.396 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -4.348 -0.894 -1.498 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 1.122 -0.333 0.230 0.00 0.00 +0.095 C BRANCH 23 24 ATOM 24 C LIG 1 1.329 -1.623 -0.544 0.00 0.00 +0.011 C ATOM 25 C LIG 1 1.197 -2.958 0.159 0.00 0.00 +0.006 C ATOM 26 C LIG 1 2.548 -2.487 -0.307 0.00 0.00 +0.006 C ENDBRANCH 23 24 BRANCH 23 27 ATOM 27 C LIG 1 1.846 0.866 -0.433 0.00 0.00 +0.132 C BRANCH 27 29 ATOM 28 C LIG 1 4.150 0.811 -1.357 0.00 0.00 +0.131 C ATOM 29 N LIG 1 3.319 0.823 -0.131 0.00 0.00 -0.177 NA BRANCH 29 30 ATOM 30 S LIG 1 3.798 1.983 1.036 0.00 0.00 +0.067 S ATOM 31 O LIG 1 2.936 1.846 2.190 0.00 0.00 -0.152 OA ATOM 32 O LIG 1 3.933 3.257 0.355 0.00 0.00 -0.152 OA BRANCH 30 33 ATOM 33 C LIG 1 5.410 1.497 1.617 0.00 0.00 +0.143 A ATOM 34 S LIG 1 6.620 2.706 1.678 0.00 0.00 -0.077 S ATOM 35 C LIG 1 7.792 1.594 2.251 0.00 0.00 +0.047 A ATOM 36 C LIG 1 7.261 0.335 2.441 0.00 0.00 +0.010 A ATOM 37 C LIG 1 5.880 0.285 2.087 0.00 0.00 +0.036 A ENDBRANCH 30 33 ENDBRANCH 29 30 ENDBRANCH 27 29 ENDBRANCH 23 27 ENDBRANCH 1 23 BRANCH 5 38 ATOM 38 C LIG 1 -2.446 -0.990 3.559 0.00 0.00 +0.136 C BRANCH 38 39 ATOM 39 C LIG 1 -1.637 -1.957 4.408 0.00 0.00 +0.306 C ATOM 40 O LIG 1 -1.626 -3.172 4.229 0.00 0.00 -0.251 OA BRANCH 39 41 ATOM 41 O LIG 1 -1.032 -1.385 5.479 0.00 0.00 -0.481 OA ATOM 42 H LIG 1 -0.988 -0.401 5.438 0.00 0.00 +0.295 HD ENDBRANCH 39 41 ENDBRANCH 38 39 ENDBRANCH 5 38 TORSDOF 11