REMARK Name = BDB057334 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.537 0.838 0.353 0.00 0.00 +0.086 A ATOM 2 C LIG 1 1.458 1.575 -0.105 0.00 0.00 +0.073 A ATOM 3 C LIG 1 0.374 0.708 -0.550 0.00 0.00 +0.005 A ATOM 4 C LIG 1 0.661 -0.646 -0.326 0.00 0.00 +0.025 A ATOM 5 C LIG 1 -0.250 -1.688 -0.661 0.00 0.00 -0.029 A ATOM 6 C LIG 1 -1.468 -1.303 -1.264 0.00 0.00 +0.029 A ATOM 7 C LIG 1 -1.787 0.023 -1.500 0.00 0.00 +0.050 A ATOM 8 C LIG 1 -0.866 1.019 -1.173 0.00 0.00 +0.034 A ATOM 9 S LIG 1 2.233 -0.818 0.360 0.00 0.00 -0.072 S ENDROOT BRANCH 1 14 ATOM 10 C LIG 1 7.096 0.976 2.110 0.00 0.00 +0.129 C ATOM 11 N LIG 1 5.891 1.500 1.517 0.00 0.00 -0.302 N ATOM 12 H LIG 1 6.014 2.153 0.756 0.00 0.00 +0.150 HD ATOM 13 C LIG 1 4.776 0.684 1.408 0.00 0.00 +0.304 C ATOM 14 N LIG 1 3.763 1.349 0.753 0.00 0.00 -0.263 N ATOM 15 H LIG 1 3.871 2.354 0.660 0.00 0.00 +0.157 HD ATOM 16 O LIG 1 4.749 -0.447 1.873 0.00 0.00 -0.253 OA ENDBRANCH 1 14 BRANCH 2 17 ATOM 17 C LIG 1 1.502 3.035 -0.122 0.00 0.00 +0.244 C ATOM 18 O LIG 1 2.546 3.677 -0.203 0.00 0.00 -0.270 OA ATOM 19 N LIG 1 0.313 3.681 0.064 0.00 0.00 -0.325 N ATOM 20 H LIG 1 -0.446 3.198 0.524 0.00 0.00 +0.145 HD ATOM 21 H LIG 1 0.394 4.675 0.242 0.00 0.00 +0.145 HD ENDBRANCH 2 17 BRANCH 5 22 ATOM 22 C LIG 1 0.035 -3.169 -0.426 0.00 0.00 +0.014 C ATOM 23 C LIG 1 0.181 -3.925 -1.749 0.00 0.00 +0.012 C ATOM 24 C LIG 1 -1.025 -3.819 0.468 0.00 0.00 +0.012 C ENDBRANCH 5 22 BRANCH 7 25 ATOM 25 N LIG 1 -3.001 0.412 -2.131 0.00 0.00 -0.206 N ATOM 26 H LIG 1 -3.059 1.347 -2.525 0.00 0.00 +0.175 HD BRANCH 25 27 ATOM 27 S LIG 1 -4.502 -0.122 -1.620 0.00 0.00 +0.111 S ATOM 28 O LIG 1 -4.513 -1.560 -1.508 0.00 0.00 -0.138 OA ATOM 29 O LIG 1 -5.451 0.571 -2.462 0.00 0.00 -0.138 OA BRANCH 27 30 ATOM 30 N LIG 1 -4.612 0.551 -0.085 0.00 0.00 -0.170 NA ATOM 31 C LIG 1 -3.915 -0.101 1.031 0.00 0.00 +0.132 C ATOM 32 C LIG 1 -4.717 2.008 0.032 0.00 0.00 +0.132 C ENDBRANCH 27 30 ENDBRANCH 25 27 ENDBRANCH 7 25 TORSDOF 6