REMARK Name = BDB049142 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.779 0.272 0.290 0.00 0.00 +0.158 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.265 -1.158 0.093 0.00 0.00 +0.016 A ATOM 3 C LIG 1 -0.903 -2.329 0.854 0.00 0.00 +0.006 A ATOM 4 C LIG 1 -1.582 -3.416 0.307 0.00 0.00 +0.049 A ATOM 5 C LIG 1 -1.453 -4.723 0.797 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -0.604 -4.920 1.888 0.00 0.00 +0.043 A ATOM 7 C LIG 1 0.085 -3.861 2.470 0.00 0.00 +0.021 A ATOM 8 CL LIG 1 -0.411 -6.509 2.526 0.00 0.00 -0.083 Cl ATOM 9 N LIG 1 -2.345 -2.934 -0.724 0.00 0.00 -0.349 N ATOM 10 H LIG 1 -2.966 -3.489 -1.299 0.00 0.00 +0.166 HD ATOM 11 C LIG 1 -0.059 -2.563 1.962 0.00 0.00 +0.012 A ATOM 12 CA LIG 1 -2.197 -1.574 -0.860 0.00 0.00 +0.130 A BRANCH 12 13 ATOM 13 C LIG 1 -2.924 -0.795 -1.822 0.00 0.00 +0.354 C ATOM 14 O LIG 1 -2.897 0.415 -1.979 0.00 0.00 -0.243 OA BRANCH 13 15 ATOM 15 OXT LIG 1 -3.705 -1.580 -2.592 0.00 0.00 -0.476 OA ATOM 16 HXT LIG 1 -4.150 -0.941 -3.188 0.00 0.00 +0.295 HD ENDBRANCH 13 15 ENDBRANCH 12 13 ENDBRANCH 1 2 BRANCH 1 17 ATOM 17 C LIG 1 -1.573 0.958 1.360 0.00 0.00 +0.178 A ATOM 18 N LIG 1 -2.308 2.127 1.208 0.00 0.00 -0.195 N ATOM 19 N LIG 1 -3.122 2.240 2.289 0.00 0.00 -0.039 NA ATOM 20 N LIG 1 -2.762 1.285 3.128 0.00 0.00 -0.023 NA ATOM 21 N LIG 1 -1.800 0.492 2.578 0.00 0.00 -0.111 NA BRANCH 18 22 ATOM 22 C LIG 1 -2.300 3.154 0.225 0.00 0.00 +0.069 A ATOM 23 C LIG 1 -1.202 3.374 -0.617 0.00 0.00 +0.029 A ATOM 24 C LIG 1 -1.236 4.404 -1.565 0.00 0.00 +0.022 A ATOM 25 C LIG 1 -2.356 5.226 -1.665 0.00 0.00 +0.041 A ATOM 26 CL LIG 1 -2.389 6.489 -2.832 0.00 0.00 -0.084 Cl ATOM 27 C LIG 1 -3.441 5.038 -0.815 0.00 0.00 +0.022 A ATOM 28 C LIG 1 -3.411 4.012 0.133 0.00 0.00 +0.029 A ENDBRANCH 18 22 ENDBRANCH 1 17 BRANCH 1 29 ATOM 29 N LIG 1 0.659 0.287 0.611 0.00 0.00 -0.303 NA ATOM 30 H LIG 1 0.919 1.184 1.013 0.00 0.00 +0.123 HD BRANCH 29 31 ATOM 31 C LIG 1 1.504 -0.004 -0.548 0.00 0.00 +0.082 C BRANCH 31 32 ATOM 32 C LIG 1 2.975 0.015 -0.121 0.00 0.00 +0.015 C BRANCH 32 33 ATOM 33 C LIG 1 3.896 -0.297 -1.303 0.00 0.00 +0.001 C BRANCH 33 35 ATOM 34 C LIG 1 5.846 -1.236 0.050 0.00 0.00 +0.004 C ATOM 35 C LIG 1 5.383 -0.194 -0.957 0.00 0.00 -0.003 C ENDBRANCH 33 35 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 29 31 ENDBRANCH 1 29 TORSDOF 10