REMARK Name = BDB007924 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.648 -1.109 -1.301 0.00 0.00 +0.028 A ATOM 2 C LIG 1 0.289 -2.338 -1.868 0.00 0.00 +0.012 A ATOM 3 C LIG 1 -0.473 -2.382 -3.042 0.00 0.00 +0.004 A ATOM 4 C LIG 1 -0.891 -1.202 -3.671 0.00 0.00 -0.046 A ATOM 5 C LIG 1 -0.522 0.025 -3.112 0.00 0.00 +0.004 A ATOM 6 C LIG 1 0.237 0.071 -1.939 0.00 0.00 +0.012 A ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 1.453 -0.973 -0.048 0.00 0.00 +0.220 C ATOM 8 O LIG 1 1.818 0.130 0.341 0.00 0.00 -0.280 OA BRANCH 7 9 ATOM 9 S LIG 1 1.847 -2.432 0.860 0.00 0.00 -0.083 S BRANCH 9 10 ATOM 10 C LIG 1 2.712 -1.702 2.285 0.00 0.00 +0.082 C BRANCH 10 11 ATOM 11 C LIG 1 4.158 -1.338 1.947 0.00 0.00 +0.046 C BRANCH 11 15 ATOM 12 C LIG 1 6.067 0.534 5.325 0.00 0.00 +0.156 A ATOM 13 C LIG 1 6.103 -0.853 5.193 0.00 0.00 +0.049 A ATOM 14 C LIG 1 5.497 -1.462 4.093 0.00 0.00 +0.007 A ATOM 15 C LIG 1 4.842 -0.686 3.127 0.00 0.00 -0.046 A ATOM 16 C LIG 1 4.793 0.706 3.286 0.00 0.00 +0.007 A ATOM 17 C LIG 1 5.401 1.316 4.384 0.00 0.00 +0.049 A BRANCH 12 18 ATOM 18 O LIG 1 6.641 1.084 6.440 0.00 0.00 -0.346 OA BRANCH 18 20 ATOM 19 C LIG 1 8.246 2.321 7.978 0.00 0.00 +0.242 C ATOM 20 S LIG 1 7.899 2.111 6.250 0.00 0.00 +0.118 S ATOM 21 O LIG 1 9.019 1.409 5.656 0.00 0.00 -0.137 OA ATOM 22 O LIG 1 7.426 3.382 5.740 0.00 0.00 -0.137 OA ENDBRANCH 18 20 ENDBRANCH 12 18 ENDBRANCH 11 15 ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 7 9 ENDBRANCH 1 7 BRANCH 4 23 ATOM 23 C LIG 1 -1.728 -1.261 -4.931 0.00 0.00 +0.060 C BRANCH 23 24 ATOM 24 C LIG 1 -3.256 -1.196 -4.750 0.00 0.00 +0.159 C BRANCH 24 25 ATOM 25 C LIG 1 -3.732 -2.304 -3.832 0.00 0.00 +0.318 C ATOM 26 O LIG 1 -3.922 -3.460 -4.184 0.00 0.00 -0.250 OA BRANCH 25 27 ATOM 27 O LIG 1 -3.888 -1.974 -2.537 0.00 0.00 -0.480 OA ATOM 28 H LIG 1 -4.125 -2.813 -2.089 0.00 0.00 +0.295 HD ENDBRANCH 25 27 ENDBRANCH 24 25 BRANCH 24 29 ATOM 29 S LIG 1 -3.845 0.482 -4.277 0.00 0.00 -0.145 S BRANCH 29 30 ATOM 30 C LIG 1 -5.628 0.343 -4.677 0.00 0.00 +0.074 C BRANCH 30 31 ATOM 31 C LIG 1 -6.523 -0.055 -3.499 0.00 0.00 +0.046 C BRANCH 31 32 ATOM 32 C LIG 1 -6.650 1.006 -2.431 0.00 0.00 -0.046 A ATOM 33 C LIG 1 -7.590 2.040 -2.568 0.00 0.00 +0.006 A ATOM 34 C LIG 1 -7.703 3.025 -1.585 0.00 0.00 +0.038 A ATOM 35 C LIG 1 -6.874 2.981 -0.470 0.00 0.00 +0.123 A ATOM 36 F LIG 1 -6.983 3.929 0.470 0.00 0.00 -0.205 F ATOM 37 C LIG 1 -5.934 1.970 -0.319 0.00 0.00 +0.038 A ATOM 38 C LIG 1 -5.821 0.982 -1.299 0.00 0.00 +0.006 A ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 24 29 ENDBRANCH 23 24 ENDBRANCH 4 23 TORSDOF 15