REMARK Name = BDB009800 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.170 1.323 0.161 0.00 0.00 -0.289 N ATOM 2 C LIG 1 -0.955 0.163 0.666 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -2.490 0.386 0.750 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -2.799 1.863 0.991 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -2.240 2.737 -0.141 0.00 0.00 +0.055 C ATOM 6 C LIG 1 -2.478 4.215 0.242 0.00 0.00 +0.021 C ATOM 7 C LIG 1 -0.728 2.525 -0.268 0.00 0.00 +0.223 C ATOM 8 O LIG 1 -0.032 3.398 -0.793 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -0.673 -1.127 -0.106 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -0.282 -2.284 0.588 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -0.031 -3.477 -0.094 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -0.175 -3.526 -1.478 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 0.147 -4.991 -2.319 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -0.578 -2.396 -2.183 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -0.834 -1.204 -1.500 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 -3.150 -0.504 1.800 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -3.969 -1.569 1.387 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -4.567 -2.408 2.327 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -5.564 -3.707 1.799 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -4.362 -2.204 3.688 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -3.551 -1.154 4.113 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -2.947 -0.310 3.177 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 1.328 1.260 0.145 0.00 0.00 +0.095 C BRANCH 23 24 ATOM 24 C LIG 1 1.866 0.679 1.441 0.00 0.00 +0.011 C ATOM 25 C LIG 1 3.348 0.652 1.734 0.00 0.00 +0.006 C ATOM 26 C LIG 1 2.599 -0.638 1.558 0.00 0.00 +0.006 C ENDBRANCH 23 24 BRANCH 23 27 ATOM 27 C LIG 1 1.848 0.659 -1.186 0.00 0.00 +0.128 C BRANCH 27 28 ATOM 28 N LIG 1 3.221 1.112 -1.522 0.00 0.00 -0.193 NA ATOM 29 H LIG 1 3.334 2.130 -1.547 0.00 0.00 +0.148 HD BRANCH 28 30 ATOM 30 S LIG 1 3.909 0.440 -2.906 0.00 0.00 +0.029 S ATOM 31 O LIG 1 5.008 1.309 -3.264 0.00 0.00 -0.158 OA ATOM 32 O LIG 1 2.839 0.160 -3.838 0.00 0.00 -0.158 OA BRANCH 30 33 ATOM 33 C LIG 1 4.571 -1.114 -2.310 0.00 0.00 +0.185 C BRANCH 33 35 ATOM 34 C LIG 1 6.192 -2.278 -0.787 0.00 0.00 +0.005 C ATOM 35 C LIG 1 5.691 -0.937 -1.296 0.00 0.00 +0.021 C ENDBRANCH 33 35 ENDBRANCH 30 33 ENDBRANCH 28 30 ENDBRANCH 27 28 ENDBRANCH 23 27 ENDBRANCH 1 23 BRANCH 5 36 ATOM 36 C LIG 1 -2.845 2.461 -1.533 0.00 0.00 +0.136 C BRANCH 36 37 ATOM 37 C LIG 1 -4.347 2.489 -1.560 0.00 0.00 +0.306 C ATOM 38 O LIG 1 -5.056 3.479 -1.530 0.00 0.00 -0.251 OA BRANCH 37 39 ATOM 39 O LIG 1 -4.887 1.256 -1.591 0.00 0.00 -0.481 OA ATOM 40 H LIG 1 -5.855 1.420 -1.612 0.00 0.00 +0.295 HD ENDBRANCH 37 39 ENDBRANCH 36 37 ENDBRANCH 5 36 TORSDOF 12