REMARK Name = BDB049161 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.304 0.705 -0.079 0.00 0.00 +0.157 C ENDROOT BRANCH 1 3 ATOM 2 CA LIG 1 -0.410 1.628 2.245 0.00 0.00 +0.130 A ATOM 3 C LIG 1 -0.557 1.536 0.858 0.00 0.00 +0.016 A ATOM 4 C LIG 1 -1.695 2.354 0.507 0.00 0.00 +0.006 A ATOM 5 C LIG 1 -2.190 2.914 1.683 0.00 0.00 +0.049 A ATOM 6 C LIG 1 -3.307 3.759 1.717 0.00 0.00 +0.046 A ATOM 7 C LIG 1 -3.936 4.044 0.503 0.00 0.00 +0.043 A ATOM 8 C LIG 1 -3.468 3.514 -0.694 0.00 0.00 +0.021 A ATOM 9 CL LIG 1 -5.315 5.077 0.492 0.00 0.00 -0.083 Cl ATOM 10 C LIG 1 -2.349 2.670 -0.704 0.00 0.00 +0.012 A ATOM 11 N LIG 1 -1.384 2.485 2.704 0.00 0.00 -0.349 N ATOM 12 H LIG 1 -1.489 2.739 3.678 0.00 0.00 +0.166 HD BRANCH 2 14 ATOM 13 O LIG 1 1.373 0.145 2.836 0.00 0.00 -0.243 OA ATOM 14 C LIG 1 0.536 0.987 3.117 0.00 0.00 +0.354 C BRANCH 14 15 ATOM 15 OXT LIG 1 0.388 1.416 4.388 0.00 0.00 -0.476 OA ATOM 16 HXT LIG 1 1.085 0.925 4.871 0.00 0.00 +0.295 HD ENDBRANCH 14 15 ENDBRANCH 2 14 ENDBRANCH 1 3 BRANCH 1 17 ATOM 17 C LIG 1 0.969 1.512 -1.157 0.00 0.00 +0.173 A ATOM 18 N LIG 1 1.907 1.012 -2.025 0.00 0.00 -0.223 N ATOM 19 N LIG 1 2.314 1.981 -2.867 0.00 0.00 -0.044 NA ATOM 20 N LIG 1 1.642 3.061 -2.505 0.00 0.00 -0.023 NA ATOM 21 N LIG 1 0.811 2.791 -1.451 0.00 0.00 -0.111 NA BRANCH 18 22 ATOM 22 C LIG 1 2.446 -0.328 -2.152 0.00 0.00 +0.182 C BRANCH 22 23 ATOM 23 C LIG 1 3.416 -0.661 -1.043 0.00 0.00 -0.026 A ATOM 24 C LIG 1 3.191 -1.772 -0.215 0.00 0.00 +0.007 A ATOM 25 C LIG 1 4.080 -2.079 0.817 0.00 0.00 +0.020 A ATOM 26 C LIG 1 5.207 -1.286 1.022 0.00 0.00 +0.041 A ATOM 27 CL LIG 1 6.299 -1.665 2.297 0.00 0.00 -0.084 Cl ATOM 28 C LIG 1 5.455 -0.191 0.200 0.00 0.00 +0.020 A ATOM 29 C LIG 1 4.565 0.119 -0.832 0.00 0.00 +0.007 A ENDBRANCH 22 23 ENDBRANCH 18 22 ENDBRANCH 1 17 BRANCH 1 30 ATOM 30 N LIG 1 -0.512 -0.364 -0.679 0.00 0.00 -0.299 NA ATOM 31 H LIG 1 -1.356 0.053 -1.070 0.00 0.00 +0.123 HD BRANCH 30 32 ATOM 32 C LIG 1 -0.900 -1.388 0.289 0.00 0.00 +0.117 C BRANCH 32 33 ATOM 33 C LIG 1 -1.718 -2.459 -0.395 0.00 0.00 -0.033 A ATOM 34 C LIG 1 -1.091 -3.547 -1.020 0.00 0.00 +0.006 A ATOM 35 C LIG 1 -1.849 -4.522 -1.672 0.00 0.00 +0.020 A ATOM 36 C LIG 1 -3.237 -4.410 -1.709 0.00 0.00 +0.041 A ATOM 37 CL LIG 1 -4.170 -5.611 -2.513 0.00 0.00 -0.084 Cl ATOM 38 C LIG 1 -3.874 -3.329 -1.103 0.00 0.00 +0.020 A ATOM 39 C LIG 1 -3.117 -2.354 -0.451 0.00 0.00 +0.006 A ENDBRANCH 32 33 ENDBRANCH 30 32 ENDBRANCH 1 30 TORSDOF 9