REMARK Name = BDB009679 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.304 0.877 0.444 0.00 0.00 -0.289 N ATOM 2 C LIG 1 -0.752 -0.084 0.835 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -1.454 -0.647 -0.430 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -1.691 0.432 -1.511 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -1.378 1.894 -1.112 0.00 0.00 +0.055 C ATOM 6 C LIG 1 -2.463 2.530 -0.225 0.00 0.00 +0.021 C ATOM 7 C LIG 1 -0.031 1.959 -0.371 0.00 0.00 +0.223 C ATOM 8 O LIG 1 0.686 2.956 -0.475 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -0.345 -1.164 1.842 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -0.614 -0.968 3.209 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -0.251 -1.926 4.159 0.00 0.00 +0.020 A ATOM 12 C LIG 1 0.390 -3.093 3.754 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 0.842 -4.271 4.923 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 0.668 -3.309 2.408 0.00 0.00 +0.020 A ATOM 15 C LIG 1 0.302 -2.351 1.458 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 -2.734 -1.422 -0.134 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -2.834 -2.766 -0.535 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -3.991 -3.500 -0.273 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -4.091 -5.145 -0.768 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -5.067 -2.911 0.386 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -4.984 -1.578 0.783 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -3.826 -0.839 0.525 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 1.652 0.855 1.083 0.00 0.00 +0.092 C BRANCH 23 25 ATOM 24 C LIG 1 2.932 1.626 3.158 0.00 0.00 +0.006 C ATOM 25 C LIG 1 1.700 1.819 2.285 0.00 0.00 +0.020 C ENDBRANCH 23 25 BRANCH 23 26 ATOM 26 C LIG 1 2.814 1.126 0.076 0.00 0.00 +0.131 C BRANCH 26 27 ATOM 27 N LIG 1 2.601 0.393 -1.214 0.00 0.00 -0.179 NA ATOM 28 S LIG 1 2.971 -1.281 -1.216 0.00 0.00 +0.032 S ATOM 29 O LIG 1 1.851 -1.976 -1.812 0.00 0.00 -0.158 OA ATOM 30 O LIG 1 3.526 -1.651 0.064 0.00 0.00 -0.158 OA ATOM 31 C LIG 1 4.279 -1.168 -2.431 0.00 0.00 +0.186 C ATOM 32 C LIG 1 4.590 0.314 -2.548 0.00 0.00 +0.041 C ATOM 33 C LIG 1 3.258 1.037 -2.381 0.00 0.00 +0.111 C ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 1 23 BRANCH 5 34 ATOM 34 C LIG 1 -1.212 2.747 -2.405 0.00 0.00 +0.136 C BRANCH 34 35 ATOM 35 C LIG 1 -2.374 2.683 -3.360 0.00 0.00 +0.306 C ATOM 36 O LIG 1 -3.560 2.700 -3.081 0.00 0.00 -0.251 OA BRANCH 35 37 ATOM 37 O LIG 1 -1.979 2.632 -4.647 0.00 0.00 -0.481 OA ATOM 38 H LIG 1 -2.818 2.613 -5.154 0.00 0.00 +0.295 HD ENDBRANCH 35 37 ENDBRANCH 34 35 ENDBRANCH 5 34 TORSDOF 9