REMARK Name = BDB007918 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.256 -1.929 1.032 0.00 0.00 +0.059 A ATOM 2 C LIG 1 0.580 -2.689 0.070 0.00 0.00 +0.015 A ATOM 3 C LIG 1 -0.812 -2.610 -0.038 0.00 0.00 +0.004 A ATOM 4 C LIG 1 -1.546 -1.772 0.813 0.00 0.00 -0.046 A ATOM 5 C LIG 1 -0.866 -1.013 1.773 0.00 0.00 +0.004 A ATOM 6 C LIG 1 0.525 -1.090 1.882 0.00 0.00 +0.015 A ENDROOT BRANCH 1 8 ATOM 7 O LIG 1 3.353 -1.280 1.983 0.00 0.00 -0.245 OA ATOM 8 C LIG 1 2.735 -1.971 1.188 0.00 0.00 +0.340 C BRANCH 8 9 ATOM 9 O LIG 1 3.284 -2.870 0.338 0.00 0.00 -0.455 OA BRANCH 9 10 ATOM 10 C LIG 1 4.718 -2.950 0.395 0.00 0.00 +0.291 C BRANCH 10 11 ATOM 11 C LIG 1 5.376 -1.837 -0.347 0.00 0.00 +0.129 A ATOM 12 C LIG 1 6.047 -0.732 0.137 0.00 0.00 +0.235 A ATOM 13 O LIG 1 6.449 0.013 -0.944 0.00 0.00 -0.431 OA ATOM 14 C LIG 1 6.001 -0.686 -2.034 0.00 0.00 +0.228 A ATOM 15 N LIG 1 5.362 -1.799 -1.727 0.00 0.00 -0.210 NA BRANCH 14 16 ATOM 16 C LIG 1 6.295 -0.122 -3.348 0.00 0.00 +0.037 A ATOM 17 C LIG 1 6.974 1.097 -3.499 0.00 0.00 +0.013 A ATOM 18 C LIG 1 7.242 1.612 -4.771 0.00 0.00 +0.001 A ATOM 19 C LIG 1 6.836 0.915 -5.907 0.00 0.00 +0.000 A ATOM 20 C LIG 1 6.160 -0.296 -5.774 0.00 0.00 +0.001 A ATOM 21 C LIG 1 5.891 -0.809 -4.503 0.00 0.00 +0.013 A ENDBRANCH 14 16 BRANCH 12 22 ATOM 22 C LIG 1 6.391 -0.237 1.484 0.00 0.00 +0.452 C ATOM 23 F LIG 1 5.575 0.763 1.898 0.00 0.00 -0.163 F ATOM 24 F LIG 1 7.659 0.256 1.526 0.00 0.00 -0.163 F ATOM 25 F LIG 1 6.341 -1.219 2.422 0.00 0.00 -0.163 F ENDBRANCH 12 22 ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 8 9 ENDBRANCH 1 8 BRANCH 4 26 ATOM 26 C LIG 1 -3.050 -1.679 0.688 0.00 0.00 +0.060 C BRANCH 26 27 ATOM 27 C LIG 1 -3.534 -0.857 -0.519 0.00 0.00 +0.159 C BRANCH 27 28 ATOM 28 C LIG 1 -5.027 -1.042 -0.702 0.00 0.00 +0.318 C ATOM 29 O LIG 1 -5.862 -1.157 0.181 0.00 0.00 -0.250 OA BRANCH 28 30 ATOM 30 O LIG 1 -5.406 -1.048 -1.997 0.00 0.00 -0.480 OA ATOM 31 H LIG 1 -6.382 -1.136 -1.975 0.00 0.00 +0.295 HD ENDBRANCH 28 30 ENDBRANCH 27 28 BRANCH 27 32 ATOM 32 S LIG 1 -3.111 0.940 -0.448 0.00 0.00 -0.145 S BRANCH 32 33 ATOM 33 C LIG 1 -4.154 1.517 0.938 0.00 0.00 +0.074 C BRANCH 33 34 ATOM 34 C LIG 1 -5.407 2.228 0.426 0.00 0.00 +0.046 C BRANCH 34 35 ATOM 35 C LIG 1 -6.291 2.669 1.570 0.00 0.00 -0.046 A ATOM 36 C LIG 1 -6.201 3.974 2.077 0.00 0.00 +0.006 A ATOM 37 C LIG 1 -7.006 4.369 3.146 0.00 0.00 +0.038 A ATOM 38 C LIG 1 -7.895 3.461 3.709 0.00 0.00 +0.123 A ATOM 39 F LIG 1 -8.665 3.842 4.737 0.00 0.00 -0.205 F ATOM 40 C LIG 1 -7.994 2.163 3.224 0.00 0.00 +0.038 A ATOM 41 C LIG 1 -7.191 1.764 2.155 0.00 0.00 +0.006 A ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 27 32 ENDBRANCH 26 27 ENDBRANCH 4 26 TORSDOF 14