REMARK Name = BDB036516 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.515 -1.681 0.546 0.00 0.00 +0.192 A ATOM 2 C LIG 1 -0.344 -0.909 0.322 0.00 0.00 +0.109 A ATOM 3 C LIG 1 0.676 -1.785 0.648 0.00 0.00 +0.175 A ATOM 4 C LIG 1 2.035 -1.477 0.621 0.00 0.00 +0.076 A ATOM 5 C LIG 1 2.377 -0.177 0.232 0.00 0.00 +0.075 A ATOM 6 C LIG 1 1.350 0.725 -0.135 0.00 0.00 +0.187 A ATOM 7 F LIG 1 1.737 1.958 -0.507 0.00 0.00 -0.200 F ATOM 8 O LIG 1 0.151 -2.992 0.986 0.00 0.00 -0.353 OA ATOM 9 C LIG 1 -0.020 0.389 -0.120 0.00 0.00 +0.171 A ATOM 10 N LIG 1 -1.227 -2.942 0.879 0.00 0.00 -0.060 NA ENDROOT BRANCH 1 11 ATOM 11 N LIG 1 -2.843 -1.294 0.392 0.00 0.00 -0.196 N ATOM 12 H LIG 1 -3.461 -2.108 0.401 0.00 0.00 +0.175 HD BRANCH 11 13 ATOM 13 S LIG 1 -3.486 -0.214 1.529 0.00 0.00 +0.077 S ATOM 14 O LIG 1 -4.493 -0.934 2.280 0.00 0.00 -0.150 OA ATOM 15 O LIG 1 -2.413 0.477 2.214 0.00 0.00 -0.150 OA BRANCH 13 17 ATOM 16 C LIG 1 -5.328 0.546 -0.389 0.00 0.00 +0.150 A ATOM 17 C LIG 1 -4.332 0.966 0.506 0.00 0.00 +0.150 A ATOM 18 C LIG 1 -4.010 2.326 0.639 0.00 0.00 +0.035 A ATOM 19 C LIG 1 -4.667 3.271 -0.146 0.00 0.00 +0.040 A ATOM 20 C LIG 1 -5.629 2.849 -1.054 0.00 0.00 +0.127 A ATOM 21 F LIG 1 -6.246 3.756 -1.824 0.00 0.00 -0.205 F ATOM 22 C LIG 1 -5.961 1.503 -1.187 0.00 0.00 +0.086 A BRANCH 16 23 ATOM 23 O LIG 1 -5.591 -0.792 -0.490 0.00 0.00 -0.490 OA BRANCH 23 25 ATOM 24 C LIG 1 -7.742 -0.984 0.655 0.00 0.00 +0.048 C ATOM 25 C LIG 1 -6.962 -1.179 -0.635 0.00 0.00 +0.226 C ENDBRANCH 23 25 ENDBRANCH 16 23 ENDBRANCH 13 17 ENDBRANCH 11 13 ENDBRANCH 1 11 BRANCH 5 26 ATOM 26 N LIG 1 3.721 0.269 0.123 0.00 0.00 -0.297 N ATOM 27 H LIG 1 3.784 1.280 0.258 0.00 0.00 +0.154 HD BRANCH 26 28 ATOM 28 C LIG 1 4.867 -0.449 0.094 0.00 0.00 +0.119 A ATOM 29 N LIG 1 4.974 -1.705 -0.446 0.00 0.00 -0.264 N ATOM 30 H LIG 1 4.247 -2.250 -0.893 0.00 0.00 +0.190 HD ATOM 31 N LIG 1 6.213 -2.224 -0.381 0.00 0.00 -0.177 NA ATOM 32 C LIG 1 6.925 -1.236 0.163 0.00 0.00 +0.068 A ATOM 33 C LIG 1 6.146 -0.104 0.465 0.00 0.00 +0.068 A BRANCH 32 34 ATOM 34 C LIG 1 8.446 -1.346 0.440 0.00 0.00 +0.040 C ATOM 35 C LIG 1 9.395 -0.406 -0.261 0.00 0.00 +0.010 C ATOM 36 C LIG 1 9.357 -1.855 -0.648 0.00 0.00 +0.010 C ENDBRANCH 32 34 ENDBRANCH 26 28 ENDBRANCH 5 26 BRANCH 9 37 ATOM 37 O LIG 1 -1.054 1.200 -0.503 0.00 0.00 -0.491 OA ATOM 38 C LIG 1 -0.728 2.391 -1.208 0.00 0.00 +0.277 C ENDBRANCH 9 37 TORSDOF 9