REMARK Name = BDB049137 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.026 0.964 -0.139 0.00 0.00 +0.157 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.279 2.231 0.640 0.00 0.00 +0.016 A ATOM 3 C LIG 1 0.629 3.120 1.325 0.00 0.00 +0.006 A ATOM 4 C LIG 1 -0.135 4.139 1.895 0.00 0.00 +0.049 A ATOM 5 C LIG 1 0.417 5.176 2.656 0.00 0.00 +0.046 A ATOM 6 C LIG 1 1.801 5.179 2.834 0.00 0.00 +0.043 A ATOM 7 C LIG 1 2.602 4.193 2.273 0.00 0.00 +0.021 A ATOM 8 CL LIG 1 2.526 6.433 3.765 0.00 0.00 -0.083 Cl ATOM 9 N LIG 1 -1.445 3.906 1.557 0.00 0.00 -0.349 N ATOM 10 H LIG 1 -2.225 4.477 1.858 0.00 0.00 +0.166 HD ATOM 11 C LIG 1 2.030 3.163 1.515 0.00 0.00 +0.012 A ATOM 12 CA LIG 1 -1.551 2.785 0.772 0.00 0.00 +0.130 A BRANCH 12 13 ATOM 13 C LIG 1 -2.793 2.293 0.241 0.00 0.00 +0.354 C ATOM 14 O LIG 1 -3.224 1.159 0.386 0.00 0.00 -0.243 OA BRANCH 13 15 ATOM 15 OXT LIG 1 -3.439 3.253 -0.456 0.00 0.00 -0.476 OA ATOM 16 HXT LIG 1 -2.856 4.004 -0.681 0.00 0.00 +0.295 HD ENDBRANCH 13 15 ENDBRANCH 12 13 ENDBRANCH 1 2 BRANCH 1 17 ATOM 17 C LIG 1 1.121 0.141 0.458 0.00 0.00 +0.173 A ATOM 18 N LIG 1 0.975 -0.711 1.521 0.00 0.00 -0.223 N ATOM 19 N LIG 1 2.163 -1.275 1.812 0.00 0.00 -0.044 NA ATOM 20 N LIG 1 3.000 -0.818 0.897 0.00 0.00 -0.023 NA ATOM 21 N LIG 1 2.378 0.070 0.059 0.00 0.00 -0.111 NA BRANCH 18 22 ATOM 22 C LIG 1 -0.209 -1.067 2.278 0.00 0.00 +0.182 C BRANCH 22 23 ATOM 23 C LIG 1 -0.876 -2.293 1.700 0.00 0.00 -0.026 A ATOM 24 C LIG 1 -0.283 -3.560 1.847 0.00 0.00 +0.007 A ATOM 25 C LIG 1 -0.869 -4.692 1.278 0.00 0.00 +0.020 A ATOM 26 C LIG 1 -2.055 -4.571 0.561 0.00 0.00 +0.041 A ATOM 27 CL LIG 1 -2.767 -5.963 -0.157 0.00 0.00 -0.084 Cl ATOM 28 C LIG 1 -2.663 -3.327 0.414 0.00 0.00 +0.020 A ATOM 29 C LIG 1 -2.078 -2.192 0.984 0.00 0.00 +0.007 A ENDBRANCH 22 23 ENDBRANCH 18 22 ENDBRANCH 1 17 BRANCH 1 30 ATOM 30 N LIG 1 0.337 1.397 -1.511 0.00 0.00 -0.303 NA ATOM 31 H LIG 1 1.336 1.252 -1.670 0.00 0.00 +0.123 HD BRANCH 30 32 ATOM 32 C LIG 1 -0.441 0.703 -2.535 0.00 0.00 +0.082 C BRANCH 32 33 ATOM 33 C LIG 1 -0.206 -0.807 -2.668 0.00 0.00 +0.015 C BRANCH 33 34 ATOM 34 C LIG 1 1.200 -1.168 -3.151 0.00 0.00 +0.001 C BRANCH 34 36 ATOM 35 C LIG 1 1.182 -3.545 -2.212 0.00 0.00 +0.004 C ATOM 36 C LIG 1 1.369 -2.660 -3.435 0.00 0.00 -0.003 C ENDBRANCH 34 36 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 30 32 ENDBRANCH 1 30 TORSDOF 11