REMARK Name = BDB008035 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.236 -0.725 -0.872 0.00 0.00 +0.195 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.072 0.765 -1.137 0.00 0.00 +0.021 A ATOM 3 C LIG 1 -0.526 1.879 -0.336 0.00 0.00 +0.006 A ATOM 4 C LIG 1 -0.095 3.049 -0.961 0.00 0.00 +0.049 A ATOM 5 C LIG 1 -0.328 4.330 -0.443 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -1.030 4.420 0.760 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -1.483 3.283 1.416 0.00 0.00 +0.021 A ATOM 8 CL LIG 1 -1.336 5.972 1.442 0.00 0.00 -0.083 Cl ATOM 9 N LIG 1 0.562 2.678 -2.103 0.00 0.00 -0.349 N ATOM 10 H LIG 1 0.990 3.313 -2.764 0.00 0.00 +0.166 HD ATOM 11 C LIG 1 -1.237 2.012 0.880 0.00 0.00 +0.012 A ATOM 12 CA LIG 1 0.628 1.310 -2.217 0.00 0.00 +0.131 A BRANCH 12 13 ATOM 13 C LIG 1 1.341 0.653 -3.279 0.00 0.00 +0.354 C ATOM 14 O LIG 1 1.540 -0.539 -3.438 0.00 0.00 -0.243 OA BRANCH 13 15 ATOM 15 OXT LIG 1 1.830 1.554 -4.159 0.00 0.00 -0.476 OA ATOM 16 HXT LIG 1 2.271 0.987 -4.825 0.00 0.00 +0.295 HD ENDBRANCH 13 15 ENDBRANCH 12 13 ENDBRANCH 1 2 BRANCH 1 19 ATOM 17 N LIG 1 -1.607 -2.389 0.361 0.00 0.00 -0.309 N ATOM 18 H LIG 1 -0.920 -3.021 -0.050 0.00 0.00 +0.149 HD ATOM 19 C LIG 1 -1.599 -1.127 -0.219 0.00 0.00 +0.239 C ATOM 20 O LIG 1 -2.620 -0.449 -0.312 0.00 0.00 -0.273 OA BRANCH 17 22 ATOM 21 C LIG 1 -2.348 -4.388 1.529 0.00 0.00 +0.031 C ATOM 22 C LIG 1 -2.798 -3.046 0.921 0.00 0.00 +0.026 C ATOM 23 C LIG 1 -3.836 -3.328 -0.175 0.00 0.00 +0.031 C ATOM 24 C LIG 1 -3.425 -2.203 2.044 0.00 0.00 +0.031 C ENDBRANCH 17 22 ENDBRANCH 1 19 BRANCH 1 25 ATOM 25 N LIG 1 0.960 -1.261 -0.171 0.00 0.00 -0.284 N ATOM 26 C LIG 1 1.359 -2.555 -0.435 0.00 0.00 +0.329 C ATOM 27 O LIG 1 0.728 -3.356 -1.114 0.00 0.00 -0.279 OA BRANCH 25 28 ATOM 28 C LIG 1 1.510 -0.586 1.000 0.00 0.00 +0.143 C BRANCH 28 29 ATOM 29 C LIG 1 2.546 0.468 0.672 0.00 0.00 -0.029 A ATOM 30 C LIG 1 2.518 1.703 1.341 0.00 0.00 +0.026 A ATOM 31 C LIG 1 3.441 2.708 1.033 0.00 0.00 +0.060 A ATOM 32 CL LIG 1 3.298 4.212 1.871 0.00 0.00 -0.082 Cl ATOM 33 C LIG 1 4.426 2.477 0.070 0.00 0.00 +0.059 A ATOM 34 CL LIG 1 5.593 3.670 -0.371 0.00 0.00 -0.082 Cl ATOM 35 C LIG 1 4.485 1.240 -0.577 0.00 0.00 +0.022 A ATOM 36 C LIG 1 3.555 0.241 -0.275 0.00 0.00 +0.007 A ENDBRANCH 28 29 ENDBRANCH 25 28 ENDBRANCH 1 25 TORSDOF 8