REMARK Name = BDB024135 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.713 -0.755 0.285 0.00 0.00 -0.284 N ATOM 2 H LIG 1 -1.255 -0.820 -0.569 0.00 0.00 +0.155 HD ATOM 3 C LIG 1 -1.351 -1.184 1.443 0.00 0.00 +0.239 C ATOM 4 O LIG 1 -0.839 -1.295 2.555 0.00 0.00 -0.273 OA ENDROOT BRANCH 1 8 ATOM 5 C LIG 1 3.305 0.505 -0.325 0.00 0.00 +0.030 A ATOM 6 C LIG 1 2.841 0.214 0.963 0.00 0.00 +0.025 A ATOM 7 C LIG 1 1.522 -0.210 1.195 0.00 0.00 +0.025 A ATOM 8 C LIG 1 0.626 -0.346 0.139 0.00 0.00 +0.034 A ATOM 9 C LIG 1 1.066 -0.045 -1.151 0.00 0.00 +0.025 A ATOM 10 C LIG 1 2.383 0.374 -1.375 0.00 0.00 +0.025 A BRANCH 5 16 ATOM 11 C LIG 1 9.572 0.763 -2.113 0.00 0.00 +0.109 C ATOM 12 C LIG 1 8.829 1.509 -1.034 0.00 0.00 +0.213 C ATOM 13 N LIG 1 7.466 1.269 -0.921 0.00 0.00 -0.299 N ATOM 14 C LIG 1 6.664 0.645 -1.982 0.00 0.00 +0.126 C ATOM 15 C LIG 1 5.369 -0.008 -1.460 0.00 0.00 +0.124 C ATOM 16 N LIG 1 4.611 0.938 -0.607 0.00 0.00 -0.327 N ATOM 17 C LIG 1 5.425 1.443 0.521 0.00 0.00 +0.124 C ATOM 18 C LIG 1 6.705 2.120 0.002 0.00 0.00 +0.126 C ATOM 19 O LIG 1 9.433 2.279 -0.288 0.00 0.00 -0.276 OA ENDBRANCH 5 16 ENDBRANCH 1 8 BRANCH 3 20 ATOM 20 C LIG 1 -2.871 -1.464 1.230 0.00 0.00 +0.171 C BRANCH 20 21 ATOM 21 C LIG 1 -3.123 -2.446 0.083 0.00 0.00 -0.022 A ATOM 22 C LIG 1 -4.113 -2.226 -0.890 0.00 0.00 +0.005 A ATOM 23 C LIG 1 -4.327 -3.148 -1.918 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -3.567 -4.312 -1.983 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -2.599 -4.562 -1.014 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -2.385 -3.643 0.015 0.00 0.00 +0.005 A ENDBRANCH 20 21 BRANCH 20 27 ATOM 27 N LIG 1 -3.563 -0.165 1.032 0.00 0.00 -0.302 NA ATOM 28 H LIG 1 -3.016 0.413 0.397 0.00 0.00 +0.123 HD BRANCH 27 29 ATOM 29 C LIG 1 -3.746 0.552 2.303 0.00 0.00 +0.086 C BRANCH 29 30 ATOM 30 C LIG 1 -4.498 1.878 2.104 0.00 0.00 +0.050 C BRANCH 30 31 ATOM 31 C LIG 1 -5.955 1.700 1.743 0.00 0.00 -0.046 A ATOM 32 C LIG 1 -6.917 1.523 2.748 0.00 0.00 +0.005 A ATOM 33 C LIG 1 -8.262 1.345 2.416 0.00 0.00 +0.020 A ATOM 34 C LIG 1 -8.649 1.337 1.077 0.00 0.00 +0.041 A ATOM 35 CL LIG 1 -10.306 1.116 0.668 0.00 0.00 -0.084 Cl ATOM 36 C LIG 1 -7.704 1.507 0.069 0.00 0.00 +0.020 A ATOM 37 C LIG 1 -6.360 1.687 0.401 0.00 0.00 +0.005 A ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 27 29 ENDBRANCH 20 27 ENDBRANCH 3 20 TORSDOF 8