REMARK Name = BDB051919 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.562 1.458 -0.331 0.00 0.00 +0.125 A ATOM 2 C LIG 1 0.293 0.193 -0.871 0.00 0.00 +0.012 A ATOM 3 C LIG 1 1.202 -0.853 -0.631 0.00 0.00 +0.017 A ATOM 4 C LIG 1 2.366 -0.651 0.127 0.00 0.00 -0.017 A ATOM 5 C LIG 1 2.602 0.620 0.669 0.00 0.00 +0.012 A ATOM 6 C LIG 1 1.702 1.665 0.450 0.00 0.00 +0.046 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 3.303 -1.758 0.373 0.00 0.00 -0.014 A ATOM 8 C LIG 1 4.258 -2.183 -0.586 0.00 0.00 -0.029 A ATOM 9 C LIG 1 4.378 -1.481 -1.918 0.00 0.00 +0.045 C ATOM 10 C LIG 1 5.088 -3.291 -0.281 0.00 0.00 +0.062 A ATOM 11 C LIG 1 4.986 -3.928 0.968 0.00 0.00 +0.015 A ATOM 12 C LIG 1 4.067 -3.490 1.914 0.00 0.00 +0.001 A ATOM 13 C LIG 1 3.231 -2.419 1.614 0.00 0.00 +0.009 A BRANCH 10 14 ATOM 14 C LIG 1 6.058 -3.835 -1.274 0.00 0.00 +0.337 C ATOM 15 O LIG 1 6.006 -3.739 -2.485 0.00 0.00 -0.245 OA BRANCH 14 16 ATOM 16 O LIG 1 7.084 -4.478 -0.683 0.00 0.00 -0.477 OA ATOM 17 H LIG 1 7.639 -4.769 -1.437 0.00 0.00 +0.295 HD ENDBRANCH 14 16 ENDBRANCH 10 14 ENDBRANCH 4 7 BRANCH 1 18 ATOM 18 O LIG 1 -0.366 2.449 -0.509 0.00 0.00 -0.492 OA BRANCH 18 19 ATOM 19 C LIG 1 0.169 3.654 -1.071 0.00 0.00 +0.229 C BRANCH 19 20 ATOM 20 C LIG 1 -0.111 4.809 -0.114 0.00 0.00 +0.041 C BRANCH 20 22 ATOM 21 C LIG 1 0.126 7.282 0.292 0.00 0.00 +0.004 C ATOM 22 C LIG 1 0.395 6.137 -0.671 0.00 0.00 -0.000 C ENDBRANCH 20 22 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 1 18 BRANCH 2 23 ATOM 23 C LIG 1 -0.960 -0.083 -1.658 0.00 0.00 +0.143 C BRANCH 23 24 ATOM 24 N LIG 1 -2.016 -0.559 -0.796 0.00 0.00 -0.307 N ATOM 25 H LIG 1 -1.986 -0.273 0.176 0.00 0.00 +0.149 HD ATOM 26 C LIG 1 -3.181 -1.070 -1.316 0.00 0.00 +0.247 C ATOM 27 O LIG 1 -3.343 -1.260 -2.518 0.00 0.00 -0.270 OA BRANCH 26 28 ATOM 28 C LIG 1 -4.279 -1.395 -0.362 0.00 0.00 +0.072 A ATOM 29 C LIG 1 -4.181 -1.195 1.015 0.00 0.00 +0.136 A ATOM 30 F LIG 1 -3.070 -0.684 1.566 0.00 0.00 -0.205 F ATOM 31 C LIG 1 -5.238 -1.516 1.868 0.00 0.00 +0.051 A ATOM 32 C LIG 1 -6.429 -2.052 1.356 0.00 0.00 +0.058 A ATOM 33 C LIG 1 -6.535 -2.252 -0.028 0.00 0.00 +0.013 A ATOM 34 C LIG 1 -5.471 -1.928 -0.877 0.00 0.00 +0.016 A BRANCH 32 35 ATOM 35 C LIG 1 -7.568 -2.386 2.288 0.00 0.00 +0.418 C ATOM 36 F LIG 1 -8.589 -3.053 1.683 0.00 0.00 -0.166 F ATOM 37 F LIG 1 -8.121 -1.275 2.845 0.00 0.00 -0.166 F ATOM 38 F LIG 1 -7.174 -3.171 3.329 0.00 0.00 -0.166 F ENDBRANCH 32 35 ENDBRANCH 26 28 ENDBRANCH 23 24 ENDBRANCH 2 23 TORSDOF 11