REMARK Name = BDB002547 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.795 0.150 1.085 0.00 0.00 +0.197 A ATOM 2 N LIG 1 -0.316 0.661 0.431 0.00 0.00 -0.274 N ATOM 3 C LIG 1 -1.386 0.002 1.035 0.00 0.00 +0.144 A ATOM 4 N LIG 1 -0.931 -0.826 1.956 0.00 0.00 -0.133 NA ATOM 5 N LIG 1 0.428 -0.729 1.988 0.00 0.00 -0.122 NA ENDROOT BRANCH 2 6 ATOM 6 C LIG 1 -0.375 1.637 -0.601 0.00 0.00 +0.050 A ATOM 7 C LIG 1 -1.226 1.451 -1.700 0.00 0.00 +0.028 A ATOM 8 C LIG 1 -1.290 2.417 -2.709 0.00 0.00 +0.022 A ATOM 9 C LIG 1 -0.507 3.567 -2.622 0.00 0.00 +0.041 A ATOM 10 CL LIG 1 -0.592 4.753 -3.863 0.00 0.00 -0.084 Cl ATOM 11 C LIG 1 0.342 3.758 -1.536 0.00 0.00 +0.022 A ATOM 12 C LIG 1 0.412 2.795 -0.525 0.00 0.00 +0.028 A ENDBRANCH 2 6 BRANCH 1 13 ATOM 13 S LIG 1 2.445 0.485 0.663 0.00 0.00 -0.071 S BRANCH 13 14 ATOM 14 C LIG 1 3.347 -0.747 1.677 0.00 0.00 +0.160 C ATOM 15 C LIG 1 3.305 -2.116 1.007 0.00 0.00 +0.031 C BRANCH 14 16 ATOM 16 C LIG 1 4.800 -0.316 1.853 0.00 0.00 +0.320 C ATOM 17 O LIG 1 5.407 0.499 1.172 0.00 0.00 -0.250 OA BRANCH 16 19 ATOM 18 C LIG 1 6.722 -0.681 3.150 0.00 0.00 +0.280 C ATOM 19 O LIG 1 5.353 -1.001 2.901 0.00 0.00 -0.467 OA ENDBRANCH 16 19 ENDBRANCH 14 16 ENDBRANCH 13 14 ENDBRANCH 1 13 BRANCH 3 20 ATOM 20 C LIG 1 -2.841 0.267 0.803 0.00 0.00 +0.130 C BRANCH 20 21 ATOM 21 C LIG 1 -3.602 -0.709 -0.074 0.00 0.00 +0.033 A ATOM 22 N LIG 1 -4.805 -0.266 -0.578 0.00 0.00 -0.311 N ATOM 23 H LIG 1 -5.159 0.657 -0.349 0.00 0.00 +0.170 HD ATOM 24 C LIG 1 -5.625 -1.005 -1.386 0.00 0.00 +0.327 A ATOM 25 O LIG 1 -6.685 -0.557 -1.807 0.00 0.00 -0.247 OA ATOM 26 N LIG 1 -5.183 -2.257 -1.694 0.00 0.00 -0.275 N ATOM 27 H LIG 1 -5.764 -2.820 -2.294 0.00 0.00 +0.173 HD ATOM 28 C LIG 1 -4.004 -2.796 -1.271 0.00 0.00 +0.254 A ATOM 29 O LIG 1 -3.627 -3.914 -1.598 0.00 0.00 -0.268 OA ATOM 30 C LIG 1 -3.179 -1.942 -0.392 0.00 0.00 +0.091 A ENDBRANCH 20 21 ENDBRANCH 3 20 TORSDOF 7