REMARK Name = BDB041991 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.908 0.229 -2.437 0.00 0.00 +0.120 C ENDROOT BRANCH 1 7 ATOM 2 N LIG 1 4.413 0.881 0.362 0.00 0.00 -0.282 N ATOM 3 C LIG 1 4.905 1.990 -0.308 0.00 0.00 +0.248 C ATOM 4 O LIG 1 5.905 2.634 -0.055 0.00 0.00 -0.270 OA ATOM 5 C LIG 1 3.977 2.266 -1.410 0.00 0.00 +0.042 A ATOM 6 C LIG 1 2.995 1.272 -1.418 0.00 0.00 -0.014 A ATOM 7 C LIG 1 1.982 1.291 -2.371 0.00 0.00 -0.028 A ATOM 8 C LIG 1 1.999 2.347 -3.305 0.00 0.00 +0.005 A ATOM 9 C LIG 1 2.997 3.339 -3.281 0.00 0.00 +0.001 A ATOM 10 C LIG 1 4.007 3.303 -2.322 0.00 0.00 +0.013 A ATOM 11 C LIG 1 3.262 0.299 -0.314 0.00 0.00 +0.145 C BRANCH 2 18 ATOM 12 O LIG 1 6.331 -3.081 3.622 0.00 0.00 -0.275 OA ATOM 13 C LIG 1 6.062 -2.060 2.996 0.00 0.00 +0.219 C ATOM 14 N LIG 1 6.513 -1.876 1.714 0.00 0.00 -0.255 N ATOM 15 H LIG 1 6.994 -2.674 1.320 0.00 0.00 +0.158 HD ATOM 16 C LIG 1 5.955 -1.028 0.784 0.00 0.00 +0.240 C ATOM 17 O LIG 1 6.068 -1.264 -0.416 0.00 0.00 -0.273 OA ATOM 18 C LIG 1 5.196 0.176 1.369 0.00 0.00 +0.163 C ATOM 19 C LIG 1 4.344 -0.300 2.542 0.00 0.00 +0.041 C ATOM 20 C LIG 1 5.240 -0.940 3.591 0.00 0.00 +0.098 C ENDBRANCH 2 18 ENDBRANCH 1 7 BRANCH 1 21 ATOM 21 N LIG 1 -0.452 0.774 -2.285 0.00 0.00 -0.296 NA ATOM 22 C LIG 1 -1.468 -0.238 -2.641 0.00 0.00 +0.100 C ATOM 23 C LIG 1 -1.692 -1.335 -1.571 0.00 0.00 +0.100 C ATOM 24 N LIG 1 -1.997 -0.832 -0.208 0.00 0.00 -0.289 NA ATOM 25 C LIG 1 -0.954 0.165 0.140 0.00 0.00 +0.100 C ATOM 26 C LIG 1 -0.718 1.270 -0.918 0.00 0.00 +0.100 C BRANCH 24 27 ATOM 27 C LIG 1 -3.378 -0.262 -0.110 0.00 0.00 +0.117 C BRANCH 27 28 ATOM 28 C LIG 1 -3.701 0.314 1.277 0.00 0.00 -0.026 A ATOM 29 C LIG 1 -3.430 -0.401 2.457 0.00 0.00 +0.005 A ATOM 30 C LIG 1 -3.744 0.137 3.706 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -4.337 1.394 3.796 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -4.619 2.114 2.637 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -4.307 1.578 1.386 0.00 0.00 +0.005 A ENDBRANCH 27 28 BRANCH 27 34 ATOM 34 C LIG 1 -4.479 -1.253 -0.515 0.00 0.00 -0.026 A ATOM 35 C LIG 1 -4.496 -2.577 -0.041 0.00 0.00 +0.005 A ATOM 36 C LIG 1 -5.514 -3.456 -0.412 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -6.535 -3.025 -1.256 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -6.540 -1.714 -1.729 0.00 0.00 +0.000 A ATOM 39 C LIG 1 -5.521 -0.833 -1.360 0.00 0.00 +0.005 A ENDBRANCH 27 34 ENDBRANCH 24 27 ENDBRANCH 1 21 TORSDOF 6