REMARK Name = BDB009857 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.288 2.303 1.698 0.00 0.00 +0.021 C ATOM 2 C LIG 1 -1.275 1.934 0.197 0.00 0.00 +0.055 C ATOM 3 C LIG 1 0.114 1.332 -0.084 0.00 0.00 +0.223 C ATOM 4 O LIG 1 1.068 2.077 -0.325 0.00 0.00 -0.275 OA ATOM 5 N LIG 1 0.307 -0.045 0.066 0.00 0.00 -0.288 N ATOM 6 C LIG 1 -0.801 -0.993 -0.199 0.00 0.00 +0.114 C ATOM 7 C LIG 1 -2.199 -0.486 0.267 0.00 0.00 +0.045 C ATOM 8 C LIG 1 -2.413 0.967 -0.182 0.00 0.00 +0.026 C ENDROOT BRANCH 6 9 ATOM 9 C LIG 1 -0.866 -1.468 -1.659 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -0.702 -0.612 -2.760 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -0.773 -1.104 -4.067 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -1.025 -2.455 -4.290 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 -1.104 -3.060 -5.898 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -1.218 -3.317 -3.216 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -1.147 -2.825 -1.911 0.00 0.00 +0.007 A ENDBRANCH 6 9 BRANCH 7 16 ATOM 16 C LIG 1 -2.567 -0.707 1.735 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -1.623 -0.966 2.747 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -2.030 -1.157 4.069 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -0.844 -1.457 5.280 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -3.380 -1.108 4.411 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -4.330 -0.861 3.425 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -3.928 -0.662 2.101 0.00 0.00 +0.004 A ENDBRANCH 7 16 BRANCH 5 23 ATOM 23 C LIG 1 1.737 -0.520 0.068 0.00 0.00 +0.101 C BRANCH 23 24 ATOM 24 C LIG 1 1.874 -1.827 0.830 0.00 0.00 +0.011 C ATOM 25 C LIG 1 3.016 -2.810 0.659 0.00 0.00 +0.006 C ATOM 26 C LIG 1 1.634 -3.196 0.224 0.00 0.00 +0.006 C ENDBRANCH 23 24 BRANCH 23 27 ATOM 27 C LIG 1 2.387 -0.448 -1.317 0.00 0.00 +0.189 C BRANCH 27 28 ATOM 28 S LIG 1 4.057 0.176 -1.333 0.00 0.00 -0.026 S ATOM 29 O LIG 1 4.921 -0.722 -0.588 0.00 0.00 -0.174 OA ATOM 30 O LIG 1 4.372 0.508 -2.714 0.00 0.00 -0.174 OA BRANCH 28 31 ATOM 31 C LIG 1 4.057 1.785 -0.473 0.00 0.00 +0.131 C ATOM 32 C LIG 1 4.416 1.758 0.991 0.00 0.00 +0.028 C ATOM 33 C LIG 1 5.431 2.212 -0.011 0.00 0.00 +0.028 C ENDBRANCH 28 31 ENDBRANCH 27 28 ENDBRANCH 23 27 ENDBRANCH 5 23 BRANCH 2 34 ATOM 34 C LIG 1 -1.386 3.233 -0.656 0.00 0.00 +0.136 C BRANCH 34 35 ATOM 35 C LIG 1 -2.713 3.936 -0.598 0.00 0.00 +0.306 C ATOM 36 O LIG 1 -3.528 3.912 0.304 0.00 0.00 -0.251 OA BRANCH 35 37 ATOM 37 O LIG 1 -2.932 4.678 -1.700 0.00 0.00 -0.481 OA ATOM 38 H LIG 1 -3.791 5.110 -1.540 0.00 0.00 +0.295 HD ENDBRANCH 35 37 ENDBRANCH 34 35 ENDBRANCH 2 34 TORSDOF 10