REMARK Name = BDB017780 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.146 0.287 0.536 0.00 0.00 -0.309 N ATOM 2 H LIG 1 0.644 0.887 0.314 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 0.226 -1.005 0.853 0.00 0.00 +0.234 C ATOM 4 O LIG 1 -0.462 -1.988 0.567 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 -1.320 0.541 -0.319 0.00 0.00 +0.094 C BRANCH 5 6 ATOM 6 C LIG 1 -1.285 1.998 -0.845 0.00 0.00 +0.127 C BRANCH 6 8 ATOM 7 C LIG 1 -2.319 1.933 -3.079 0.00 0.00 +0.236 C ATOM 8 N LIG 1 -2.352 2.328 -1.769 0.00 0.00 -0.310 N ATOM 9 H LIG 1 -3.194 2.737 -1.389 0.00 0.00 +0.149 HD ATOM 10 O LIG 1 -1.401 1.300 -3.585 0.00 0.00 -0.271 OA BRANCH 7 12 ATOM 11 C LIG 1 -4.350 3.294 -3.654 0.00 0.00 +0.013 C ATOM 12 C LIG 1 -3.523 2.265 -3.881 0.00 0.00 +0.059 C ENDBRANCH 7 12 ENDBRANCH 6 8 ENDBRANCH 5 6 BRANCH 5 13 ATOM 13 C LIG 1 -2.665 0.192 0.376 0.00 0.00 +0.059 C BRANCH 13 14 ATOM 14 C LIG 1 -3.127 1.155 1.450 0.00 0.00 -0.046 A ATOM 15 C LIG 1 -2.428 1.276 2.659 0.00 0.00 +0.004 A ATOM 16 C LIG 1 -2.856 2.170 3.641 0.00 0.00 +0.000 A ATOM 17 C LIG 1 -3.993 2.947 3.430 0.00 0.00 +0.000 A ATOM 18 C LIG 1 -4.708 2.824 2.241 0.00 0.00 +0.000 A ATOM 19 C LIG 1 -4.280 1.929 1.258 0.00 0.00 +0.004 A ENDBRANCH 13 14 ENDBRANCH 5 13 ENDBRANCH 1 5 BRANCH 3 20 ATOM 20 C LIG 1 1.524 -1.166 1.690 0.00 0.00 +0.165 C BRANCH 20 21 ATOM 21 N LIG 1 1.856 -2.596 1.676 0.00 0.00 -0.304 N ATOM 22 H LIG 1 1.193 -3.194 1.186 0.00 0.00 +0.149 HD ATOM 23 C LIG 1 2.669 -3.160 2.631 0.00 0.00 +0.213 C ATOM 24 O LIG 1 3.270 -2.494 3.466 0.00 0.00 -0.276 OA BRANCH 23 25 ATOM 25 C LIG 1 2.747 -4.669 2.526 0.00 0.00 +0.092 C ATOM 26 C LIG 1 3.666 -5.273 3.572 0.00 0.00 +0.013 C ENDBRANCH 23 25 ENDBRANCH 20 21 BRANCH 20 27 ATOM 27 C LIG 1 2.708 -0.281 1.276 0.00 0.00 +0.094 C BRANCH 27 28 ATOM 28 C LIG 1 2.941 -0.283 -0.202 0.00 0.00 +0.082 A ATOM 29 S LIG 1 4.101 -1.316 -0.921 0.00 0.00 -0.072 S ATOM 30 C LIG 1 3.652 -0.733 -2.479 0.00 0.00 +0.041 A ATOM 31 C LIG 1 2.647 0.227 -2.332 0.00 0.00 +0.079 A ATOM 32 C LIG 1 2.109 0.829 -3.487 0.00 0.00 +0.030 A ATOM 33 C LIG 1 2.590 0.464 -4.749 0.00 0.00 +0.022 A ATOM 34 C LIG 1 3.599 -0.486 -4.865 0.00 0.00 +0.042 A ATOM 35 CL LIG 1 4.179 -0.919 -6.428 0.00 0.00 -0.084 Cl ATOM 36 C LIG 1 4.150 -1.103 -3.740 0.00 0.00 +0.037 A ATOM 37 N LIG 1 2.270 0.493 -1.025 0.00 0.00 -0.244 NA ENDBRANCH 27 28 ENDBRANCH 20 27 ENDBRANCH 3 20 TORSDOF 11