REMARK Name = BDB052041 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.275 0.244 -0.559 0.00 0.00 +0.117 A ATOM 2 S LIG 1 -0.538 -1.262 -0.425 0.00 0.00 -0.068 S ATOM 3 C LIG 1 -2.038 -0.441 -0.214 0.00 0.00 +0.047 A ATOM 4 C LIG 1 -1.812 0.929 -0.253 0.00 0.00 +0.086 A ATOM 5 N LIG 1 -0.498 1.308 -0.484 0.00 0.00 -0.240 NA ENDROOT BRANCH 4 6 ATOM 6 C LIG 1 -2.837 1.957 -0.104 0.00 0.00 +0.005 A ATOM 7 C LIG 1 -2.854 3.033 -1.007 0.00 0.00 +0.058 A ATOM 8 C LIG 1 -3.830 3.991 -0.843 0.00 0.00 +0.157 A ATOM 9 C LIG 1 -4.754 3.910 0.177 0.00 0.00 +0.087 A ATOM 10 N LIG 1 -5.559 5.003 0.050 0.00 0.00 -0.288 N ATOM 11 H LIG 1 -6.340 5.274 0.624 0.00 0.00 +0.172 HD ATOM 12 C LIG 1 -5.117 5.726 -1.033 0.00 0.00 +0.419 A ATOM 13 O LIG 1 -5.619 6.768 -1.428 0.00 0.00 -0.223 OA ATOM 14 C LIG 1 -4.769 2.888 1.094 0.00 0.00 +0.030 A ATOM 15 O LIG 1 -4.011 5.113 -1.636 0.00 0.00 -0.408 OA ATOM 16 C LIG 1 -3.787 1.900 0.948 0.00 0.00 +0.012 A ENDBRANCH 4 6 BRANCH 3 17 ATOM 17 C LIG 1 -3.269 -1.222 -0.079 0.00 0.00 -0.009 A ATOM 18 C LIG 1 -4.321 -1.047 -0.987 0.00 0.00 +0.012 A ATOM 19 C LIG 1 -5.511 -1.775 -0.860 0.00 0.00 +0.046 A ATOM 20 C LIG 1 -5.665 -2.691 0.180 0.00 0.00 +0.130 A ATOM 21 C LIG 1 -4.617 -2.869 1.088 0.00 0.00 +0.046 A ATOM 22 C LIG 1 -3.429 -2.143 0.963 0.00 0.00 +0.012 A BRANCH 20 23 ATOM 23 O LIG 1 -6.763 -3.464 0.427 0.00 0.00 -0.406 OA BRANCH 23 24 ATOM 24 C LIG 1 -7.874 -3.333 -0.443 0.00 0.00 +0.575 C ATOM 25 F LIG 1 -8.850 -4.171 -0.029 0.00 0.00 -0.133 F ATOM 26 F LIG 1 -8.364 -2.075 -0.420 0.00 0.00 -0.133 F ATOM 27 F LIG 1 -7.544 -3.666 -1.709 0.00 0.00 -0.133 F ENDBRANCH 23 24 ENDBRANCH 20 23 ENDBRANCH 3 17 BRANCH 1 28 ATOM 28 C LIG 1 1.758 0.287 -0.786 0.00 0.00 +0.291 C BRANCH 28 29 ATOM 29 O LIG 1 2.385 -0.179 0.410 0.00 0.00 -0.485 OA BRANCH 29 35 ATOM 30 C LIG 1 6.262 -1.475 2.994 0.00 0.00 +0.047 C ATOM 31 C LIG 1 5.698 -0.906 1.721 0.00 0.00 -0.005 A ATOM 32 C LIG 1 6.544 -0.512 0.671 0.00 0.00 +0.124 A ATOM 33 C LIG 1 5.983 0.015 -0.496 0.00 0.00 +0.049 A ATOM 34 C LIG 1 4.594 0.144 -0.627 0.00 0.00 +0.049 A ATOM 35 C LIG 1 3.750 -0.251 0.408 0.00 0.00 +0.122 A ATOM 36 C LIG 1 4.308 -0.771 1.577 0.00 0.00 +0.052 A BRANCH 32 37 ATOM 37 O LIG 1 7.884 -0.680 0.900 0.00 0.00 -0.481 OA BRANCH 37 38 ATOM 38 C LIG 1 8.794 -0.404 -0.151 0.00 0.00 +0.349 C BRANCH 38 39 ATOM 39 C LIG 1 8.809 -1.421 -1.280 0.00 0.00 +0.343 C ATOM 40 O LIG 1 8.752 -1.165 -2.473 0.00 0.00 -0.247 OA BRANCH 39 41 ATOM 41 O LIG 1 8.925 -2.696 -0.857 0.00 0.00 -0.478 OA ATOM 42 H LIG 1 8.901 -3.232 -1.676 0.00 0.00 +0.295 HD ENDBRANCH 39 41 ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 32 37 ENDBRANCH 29 35 ENDBRANCH 28 29 ENDBRANCH 1 28 TORSDOF 11