REMARK Name = BDB038838 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.124 0.526 -0.843 0.00 0.00 +0.129 A ATOM 2 C LIG 1 2.485 0.188 -1.049 0.00 0.00 +0.036 A ATOM 3 C LIG 1 3.262 1.044 -1.859 0.00 0.00 +0.049 A ATOM 4 C LIG 1 2.717 2.200 -2.436 0.00 0.00 +0.014 A ATOM 5 C LIG 1 1.383 2.517 -2.213 0.00 0.00 +0.004 A ATOM 6 C LIG 1 0.590 1.683 -1.423 0.00 0.00 +0.046 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 3.061 -1.023 -0.419 0.00 0.00 -0.008 A ATOM 8 C LIG 1 3.405 -1.056 0.964 0.00 0.00 -0.001 A ATOM 9 C LIG 1 3.900 -2.288 1.446 0.00 0.00 +0.127 A ATOM 10 F LIG 1 4.214 -2.409 2.745 0.00 0.00 -0.205 F ATOM 11 C LIG 1 4.074 -3.414 0.643 0.00 0.00 +0.038 A ATOM 12 C LIG 1 3.737 -3.359 -0.698 0.00 0.00 +0.003 A ATOM 13 C LIG 1 3.228 -2.175 -1.222 0.00 0.00 +0.009 A BRANCH 8 14 ATOM 14 C LIG 1 3.191 0.186 1.951 0.00 0.00 +0.022 C ATOM 15 C LIG 1 3.839 1.562 1.607 0.00 0.00 +0.008 C ATOM 16 C LIG 1 3.955 1.810 3.122 0.00 0.00 +0.001 C ATOM 17 C LIG 1 4.007 0.280 3.280 0.00 0.00 +0.008 C ENDBRANCH 8 14 ENDBRANCH 2 7 BRANCH 3 18 ATOM 18 C LIG 1 4.686 0.758 -2.139 0.00 0.00 +0.265 C ATOM 19 N LIG 1 5.551 1.708 -1.594 0.00 0.00 -0.171 N ATOM 20 H LIG 1 5.188 2.536 -1.134 0.00 0.00 +0.178 HD ATOM 21 O LIG 1 5.026 -0.218 -2.784 0.00 0.00 -0.269 OA BRANCH 19 22 ATOM 22 S LIG 1 7.165 1.851 -1.878 0.00 0.00 +0.114 S ATOM 23 O LIG 1 7.616 2.833 -0.919 0.00 0.00 -0.138 OA ATOM 24 O LIG 1 7.354 2.054 -3.293 0.00 0.00 -0.138 OA BRANCH 22 25 ATOM 25 N LIG 1 7.790 0.384 -1.440 0.00 0.00 -0.158 NA ATOM 26 C LIG 1 7.457 -0.481 -0.286 0.00 0.00 +0.149 C ATOM 27 C LIG 1 7.466 -1.732 -1.188 0.00 0.00 +0.197 C ATOM 28 F LIG 1 8.267 -2.751 -0.793 0.00 0.00 -0.243 F ATOM 29 C LIG 1 8.022 -0.809 -2.289 0.00 0.00 +0.149 C ENDBRANCH 22 25 ENDBRANCH 19 22 ENDBRANCH 3 18 BRANCH 1 30 ATOM 30 O LIG 1 0.411 -0.345 -0.059 0.00 0.00 -0.488 OA BRANCH 30 33 ATOM 31 C LIG 1 -2.822 -0.875 1.551 0.00 0.00 +0.077 C ATOM 32 C LIG 1 -1.579 -1.363 0.807 0.00 0.00 +0.066 C ATOM 33 C LIG 1 -0.957 -0.094 0.223 0.00 0.00 +0.175 C ATOM 34 C LIG 1 -1.154 0.896 1.365 0.00 0.00 +0.046 C ATOM 35 C LIG 1 -2.569 0.613 1.851 0.00 0.00 +0.026 C BRANCH 31 37 ATOM 36 C LIG 1 -5.287 -0.915 1.327 0.00 0.00 +0.230 C ATOM 37 N LIG 1 -4.028 -1.064 0.761 0.00 0.00 -0.311 N ATOM 38 H LIG 1 -3.954 -1.177 -0.242 0.00 0.00 +0.149 HD ATOM 39 O LIG 1 -5.433 -0.681 2.524 0.00 0.00 -0.274 OA BRANCH 36 42 ATOM 40 C LIG 1 -8.281 -2.038 1.653 0.00 0.00 +0.105 C ATOM 41 N LIG 1 -7.765 -0.886 0.928 0.00 0.00 -0.294 NA ATOM 42 C LIG 1 -6.440 -1.129 0.322 0.00 0.00 +0.143 C ATOM 43 C LIG 1 -6.373 -0.145 -0.861 0.00 0.00 +0.036 C ATOM 44 C LIG 1 -7.756 0.530 -0.919 0.00 0.00 -0.020 C ATOM 45 C LIG 1 -8.239 0.731 -2.357 0.00 0.00 +0.012 C ATOM 46 C LIG 1 -7.713 1.895 -0.205 0.00 0.00 +0.012 C ATOM 47 C LIG 1 -8.642 -0.465 -0.163 0.00 0.00 +0.091 C ENDBRANCH 36 42 ENDBRANCH 31 37 ENDBRANCH 30 33 ENDBRANCH 1 30 TORSDOF 9