REMARK Name = BDB009819 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.495 -0.988 -0.188 0.00 0.00 -0.289 N ATOM 2 C LIG 1 -1.199 0.233 0.296 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -2.452 0.650 -0.520 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -2.218 0.408 -2.011 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -1.874 -1.062 -2.289 0.00 0.00 +0.055 C ATOM 6 C LIG 1 -1.593 -1.209 -3.801 0.00 0.00 +0.021 C ATOM 7 C LIG 1 -0.602 -1.422 -1.512 0.00 0.00 +0.223 C ATOM 8 O LIG 1 0.251 -2.144 -2.032 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -1.579 0.132 1.777 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -1.082 1.076 2.692 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -1.436 1.015 4.042 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -2.291 0.011 4.488 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 -2.729 -0.065 6.151 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -2.793 -0.935 3.597 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -2.439 -0.875 2.248 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 -2.876 2.095 -0.267 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -4.123 2.356 0.325 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -4.525 3.668 0.578 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -6.058 3.965 1.304 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -3.697 4.737 0.248 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -2.457 4.493 -0.338 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -2.048 3.182 -0.594 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 0.732 -1.382 0.579 0.00 0.00 +0.092 C BRANCH 23 25 ATOM 24 C LIG 1 0.446 -3.973 0.345 0.00 0.00 +0.006 C ATOM 25 C LIG 1 0.583 -2.764 1.257 0.00 0.00 +0.020 C ENDBRANCH 23 25 BRANCH 23 26 ATOM 26 C LIG 1 2.066 -1.206 -0.209 0.00 0.00 +0.131 C BRANCH 26 27 ATOM 27 N LIG 1 3.169 -0.747 0.700 0.00 0.00 -0.179 NA BRANCH 27 28 ATOM 28 S LIG 1 3.367 0.959 0.811 0.00 0.00 +0.035 S ATOM 29 O LIG 1 2.033 1.527 0.874 0.00 0.00 -0.158 OA ATOM 30 O LIG 1 4.292 1.195 1.901 0.00 0.00 -0.158 OA BRANCH 28 31 ATOM 31 C LIG 1 4.119 1.487 -0.733 0.00 0.00 +0.148 C ATOM 32 C LIG 1 4.390 3.008 -0.836 0.00 0.00 +0.028 C ATOM 33 C LIG 1 5.679 2.648 -1.602 0.00 0.00 +0.004 C ATOM 34 C LIG 1 5.647 1.291 -0.869 0.00 0.00 +0.028 C ENDBRANCH 28 31 ENDBRANCH 27 28 BRANCH 27 35 ATOM 35 C LIG 1 4.426 -1.533 0.592 0.00 0.00 +0.106 C ATOM 36 C LIG 1 4.296 -2.864 1.310 0.00 0.00 +0.022 C ENDBRANCH 27 35 ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 1 23 BRANCH 5 37 ATOM 37 C LIG 1 -2.956 -2.080 -1.861 0.00 0.00 +0.136 C BRANCH 37 38 ATOM 38 C LIG 1 -4.354 -1.698 -2.261 0.00 0.00 +0.306 C ATOM 39 O LIG 1 -4.749 -1.446 -3.386 0.00 0.00 -0.251 OA BRANCH 38 40 ATOM 40 O LIG 1 -5.194 -1.645 -1.211 0.00 0.00 -0.481 OA ATOM 41 H LIG 1 -6.058 -1.403 -1.610 0.00 0.00 +0.295 HD ENDBRANCH 38 40 ENDBRANCH 37 38 ENDBRANCH 5 37 TORSDOF 12