REMARK Name = BDB044749 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.702 -1.171 0.434 0.00 0.00 -0.045 A ATOM 2 C LIG 1 -3.263 -0.573 -0.752 0.00 0.00 +0.007 A ATOM 3 C LIG 1 -1.917 -0.644 -1.121 0.00 0.00 +0.046 A ATOM 4 C LIG 1 -0.987 -1.304 -0.314 0.00 0.00 +0.121 A ATOM 5 C LIG 1 -1.422 -1.906 0.866 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -2.771 -1.841 1.237 0.00 0.00 +0.007 A ENDROOT BRANCH 4 7 ATOM 7 O LIG 1 0.291 -1.289 -0.797 0.00 0.00 -0.489 OA BRANCH 7 8 ATOM 8 C LIG 1 1.339 -1.813 0.016 0.00 0.00 +0.270 C BRANCH 8 9 ATOM 9 C LIG 1 1.823 -0.782 1.035 0.00 0.00 +0.270 C BRANCH 9 10 ATOM 10 O LIG 1 2.885 -1.306 1.832 0.00 0.00 -0.489 OA BRANCH 10 11 ATOM 11 C LIG 1 4.172 -1.084 1.432 0.00 0.00 +0.121 A ATOM 12 C LIG 1 5.140 -1.435 2.374 0.00 0.00 +0.046 A ATOM 13 C LIG 1 6.500 -1.268 2.100 0.00 0.00 +0.011 A ATOM 14 C LIG 1 6.915 -0.738 0.875 0.00 0.00 -0.025 A ATOM 15 C LIG 1 5.944 -0.409 -0.078 0.00 0.00 +0.011 A ATOM 16 C LIG 1 4.580 -0.577 0.199 0.00 0.00 +0.046 A BRANCH 14 17 ATOM 17 C LIG 1 8.354 -0.602 0.612 0.00 0.00 +0.008 C ATOM 18 C LIG 1 8.901 0.445 -0.029 0.00 0.00 +0.008 C BRANCH 18 19 ATOM 19 C LIG 1 10.342 0.595 -0.285 0.00 0.00 -0.025 A ATOM 20 C LIG 1 10.758 1.240 -1.456 0.00 0.00 +0.008 A ATOM 21 C LIG 1 12.118 1.427 -1.725 0.00 0.00 +0.013 A ATOM 22 C LIG 1 13.092 0.988 -0.817 0.00 0.00 +0.055 A ATOM 23 C LIG 1 12.675 0.352 0.361 0.00 0.00 +0.013 A ATOM 24 C LIG 1 11.314 0.166 0.627 0.00 0.00 +0.008 A BRANCH 22 25 ATOM 25 C LIG 1 14.558 1.172 -1.121 0.00 0.00 +0.417 C ATOM 26 F LIG 1 15.022 0.249 -2.007 0.00 0.00 -0.166 F ATOM 27 F LIG 1 14.837 2.390 -1.667 0.00 0.00 -0.166 F ATOM 28 F LIG 1 15.356 1.068 -0.021 0.00 0.00 -0.166 F ENDBRANCH 22 25 ENDBRANCH 18 19 ENDBRANCH 14 17 ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 4 7 BRANCH 1 29 ATOM 29 C LIG 1 -5.153 -1.084 0.844 0.00 0.00 +0.068 C BRANCH 29 30 ATOM 30 CA LIG 1 -5.544 0.276 1.444 0.00 0.00 +0.184 C BRANCH 30 31 ATOM 31 N LIG 1 -7.021 0.378 1.492 0.00 0.00 -0.335 N ATOM 32 H LIG 1 -7.391 0.307 2.445 0.00 0.00 +0.147 HD BRANCH 31 34 ATOM 33 C LIG 1 -9.209 1.408 1.160 0.00 0.00 +0.060 C ATOM 34 C LIG 1 -7.851 1.041 0.592 0.00 0.00 +0.005 C ATOM 35 C LIG 1 -7.481 1.357 -0.664 0.00 0.00 +0.069 C BRANCH 35 36 ATOM 36 C LIG 1 -8.323 2.051 -1.670 0.00 0.00 +0.187 C ATOM 37 O LIG 1 -7.938 3.115 -2.146 0.00 0.00 -0.287 OA BRANCH 36 38 ATOM 38 C LIG 1 -9.587 1.418 -2.135 0.00 0.00 +0.022 A ATOM 39 C LIG 1 -9.838 0.047 -1.995 0.00 0.00 +0.012 A ATOM 40 C LIG 1 -11.038 -0.497 -2.461 0.00 0.00 +0.001 A ATOM 41 C LIG 1 -11.988 0.323 -3.070 0.00 0.00 +0.000 A ATOM 42 C LIG 1 -11.739 1.686 -3.224 0.00 0.00 +0.001 A ATOM 43 C LIG 1 -10.540 2.232 -2.763 0.00 0.00 +0.012 A ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 31 34 ENDBRANCH 30 31 BRANCH 30 44 ATOM 44 C LIG 1 -5.001 0.386 2.874 0.00 0.00 +0.326 C ATOM 45 O LIG 1 -5.586 0.038 3.891 0.00 0.00 -0.249 OA BRANCH 44 46 ATOM 46 OXT LIG 1 -3.774 0.939 2.952 0.00 0.00 -0.479 OA ATOM 47 HXT LIG 1 -3.570 0.963 3.910 0.00 0.00 +0.295 HD ENDBRANCH 44 46 ENDBRANCH 30 44 ENDBRANCH 29 30 ENDBRANCH 1 29 TORSDOF 16