REMARK Name = BDB028687 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.848 -0.493 0.994 0.00 0.00 +0.135 A ATOM 2 C LIG 1 -0.015 0.102 0.029 0.00 0.00 +0.106 A ATOM 3 C LIG 1 -0.429 0.152 -1.288 0.00 0.00 +0.173 A ATOM 4 O LIG 1 0.529 0.759 -2.038 0.00 0.00 -0.353 OA ATOM 5 N LIG 1 1.593 1.116 -1.227 0.00 0.00 -0.060 NA ATOM 6 C LIG 1 -1.639 -0.350 -1.757 0.00 0.00 +0.055 A ATOM 7 C LIG 1 -2.475 -0.952 -0.802 0.00 0.00 -0.019 A ATOM 8 C LIG 1 1.252 0.739 0.008 0.00 0.00 +0.192 A ATOM 9 C LIG 1 -2.072 -1.024 0.549 0.00 0.00 +0.052 A ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 -1.343 -0.870 3.288 0.00 0.00 +0.277 C ATOM 11 O LIG 1 -0.393 -0.524 2.285 0.00 0.00 -0.494 OA ENDBRANCH 1 11 BRANCH 8 12 ATOM 12 N LIG 1 2.053 0.901 1.127 0.00 0.00 -0.196 N ATOM 13 H LIG 1 1.731 0.531 2.021 0.00 0.00 +0.175 HD BRANCH 12 14 ATOM 14 S LIG 1 3.428 1.836 1.183 0.00 0.00 +0.076 S ATOM 15 O LIG 1 3.992 1.624 2.502 0.00 0.00 -0.150 OA ATOM 16 O LIG 1 3.102 3.168 0.729 0.00 0.00 -0.150 OA BRANCH 14 17 ATOM 17 C LIG 1 4.520 1.033 0.056 0.00 0.00 +0.146 A ATOM 18 C LIG 1 5.061 1.718 -1.027 0.00 0.00 +0.153 A ATOM 19 F LIG 1 4.798 3.011 -1.250 0.00 0.00 -0.203 F ATOM 20 C LIG 1 5.915 1.067 -1.915 0.00 0.00 +0.081 A ATOM 21 C LIG 1 6.226 -0.271 -1.704 0.00 0.00 +0.161 A ATOM 22 F LIG 1 7.046 -0.898 -2.558 0.00 0.00 -0.202 F ATOM 23 C LIG 1 5.696 -0.955 -0.614 0.00 0.00 +0.160 A ATOM 24 F LIG 1 6.003 -2.243 -0.413 0.00 0.00 -0.202 F ATOM 25 C LIG 1 4.844 -0.312 0.277 0.00 0.00 +0.073 A ENDBRANCH 14 17 ENDBRANCH 12 14 ENDBRANCH 8 12 BRANCH 7 26 ATOM 26 C LIG 1 -3.810 -1.529 -1.224 0.00 0.00 +0.178 C BRANCH 26 27 ATOM 27 N LIG 1 -4.922 -0.782 -0.651 0.00 0.00 -0.267 N ATOM 28 N LIG 1 -5.508 -1.208 0.488 0.00 0.00 -0.179 NA ATOM 29 C LIG 1 -6.474 -0.309 0.700 0.00 0.00 +0.134 A ATOM 30 C LIG 1 -6.512 0.683 -0.297 0.00 0.00 +0.041 A ATOM 31 C LIG 1 -5.497 0.349 -1.162 0.00 0.00 +0.108 A ENDBRANCH 26 27 ENDBRANCH 7 26 TORSDOF 6