REMARK Name = BDB013557 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.893 1.033 0.051 0.00 0.00 -0.020 A ATOM 2 C LIG 1 -0.907 2.433 -0.112 0.00 0.00 +0.059 A ATOM 3 C LIG 1 0.179 3.180 0.378 0.00 0.00 +0.013 A ATOM 4 C LIG 1 1.263 2.563 1.010 0.00 0.00 +0.004 A ATOM 5 C LIG 1 1.298 1.178 1.173 0.00 0.00 -0.043 A ATOM 6 C LIG 1 0.215 0.429 0.681 0.00 0.00 +0.009 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 -2.045 3.151 -0.800 0.00 0.00 +0.418 C ATOM 8 F LIG 1 -1.866 4.498 -0.902 0.00 0.00 -0.166 F ATOM 9 F LIG 1 -3.232 2.988 -0.151 0.00 0.00 -0.166 F ATOM 10 F LIG 1 -2.249 2.709 -2.072 0.00 0.00 -0.166 F ENDBRANCH 2 7 BRANCH 1 11 ATOM 11 C LIG 1 -2.009 0.127 -0.442 0.00 0.00 +0.145 C BRANCH 11 22 ATOM 12 C LIG 1 -5.065 -0.355 1.065 0.00 0.00 +0.189 C ATOM 13 O LIG 1 -5.213 -0.219 -0.354 0.00 0.00 -0.486 OA ATOM 14 C LIG 1 -5.058 -1.371 -1.075 0.00 0.00 +0.147 A ATOM 15 C LIG 1 -4.110 -2.378 -0.884 0.00 0.00 +0.147 A ATOM 16 C LIG 1 -4.076 -3.485 -1.749 0.00 0.00 +0.032 A ATOM 17 C LIG 1 -4.982 -3.586 -2.804 0.00 0.00 +0.002 A ATOM 18 C LIG 1 -5.915 -2.575 -3.010 0.00 0.00 +0.004 A ATOM 19 S LIG 1 -2.843 -2.315 0.354 0.00 0.00 +0.065 S ATOM 20 O LIG 1 -1.627 -2.824 -0.247 0.00 0.00 -0.153 OA ATOM 21 O LIG 1 -3.386 -2.921 1.551 0.00 0.00 -0.153 OA ATOM 22 N LIG 1 -2.590 -0.675 0.663 0.00 0.00 -0.169 NA ATOM 23 C LIG 1 -5.945 -1.472 -2.155 0.00 0.00 +0.047 A ATOM 24 C LIG 1 -3.630 0.025 1.463 0.00 0.00 +0.154 C BRANCH 12 26 ATOM 25 C LIG 1 -7.508 0.241 1.437 0.00 0.00 +0.007 C ATOM 26 C LIG 1 -6.060 0.607 1.736 0.00 0.00 +0.042 C ENDBRANCH 12 26 ENDBRANCH 11 22 ENDBRANCH 1 11 BRANCH 5 27 ATOM 27 C LIG 1 2.462 0.438 1.821 0.00 0.00 +0.030 C BRANCH 27 28 ATOM 28 C LIG 1 3.172 1.161 2.983 0.00 0.00 +0.128 C BRANCH 28 29 ATOM 29 C LIG 1 4.324 2.059 2.628 0.00 0.00 +0.305 C ATOM 30 O LIG 1 5.420 1.706 2.224 0.00 0.00 -0.251 OA BRANCH 29 31 ATOM 31 O LIG 1 4.061 3.364 2.822 0.00 0.00 -0.481 OA ATOM 32 H LIG 1 4.901 3.817 2.593 0.00 0.00 +0.295 HD ENDBRANCH 29 31 ENDBRANCH 28 29 ENDBRANCH 27 28 BRANCH 27 33 ATOM 33 C LIG 1 3.405 -0.214 0.783 0.00 0.00 +0.015 C BRANCH 33 34 ATOM 34 C LIG 1 3.836 0.683 -0.385 0.00 0.00 +0.059 C BRANCH 34 35 ATOM 35 C LIG 1 4.941 0.078 -1.170 0.00 0.00 +0.083 A ATOM 36 N LIG 1 4.700 -0.610 -2.331 0.00 0.00 -0.135 NA ATOM 37 N LIG 1 5.862 -1.036 -2.808 0.00 0.00 -0.065 NA ATOM 38 N LIG 1 6.819 -0.628 -1.959 0.00 0.00 -0.252 N ATOM 39 C LIG 1 6.296 0.081 -0.922 0.00 0.00 +0.133 A BRANCH 38 40 ATOM 40 C LIG 1 8.206 -0.946 -2.209 0.00 0.00 +0.142 C ATOM 41 C LIG 1 8.575 -2.334 -1.718 0.00 0.00 +0.029 C ENDBRANCH 38 40 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 27 33 ENDBRANCH 5 27 TORSDOF 12