REMARK Name = BDB064151 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.611 1.943 0.518 0.00 0.00 +0.164 C ATOM 2 N LIG 1 -2.003 2.422 0.477 0.00 0.00 -0.286 N ATOM 3 C LIG 1 -2.936 2.287 -0.540 0.00 0.00 +0.237 C ATOM 4 O LIG 1 -3.934 3.009 -0.552 0.00 0.00 -0.274 OA ATOM 5 C LIG 1 -2.271 3.353 1.563 0.00 0.00 +0.140 C ATOM 6 C LIG 1 -1.057 3.249 2.479 0.00 0.00 +0.134 C ATOM 7 C LIG 1 0.063 2.906 1.502 0.00 0.00 +0.065 C ENDROOT BRANCH 1 10 ATOM 8 N LIG 1 0.817 0.014 1.112 0.00 0.00 -0.310 N ATOM 9 H LIG 1 1.546 0.690 1.310 0.00 0.00 +0.149 HD ATOM 10 C LIG 1 -0.476 0.463 0.957 0.00 0.00 +0.234 C ATOM 11 O LIG 1 -1.442 -0.294 1.063 0.00 0.00 -0.274 OA BRANCH 8 12 ATOM 12 C LIG 1 1.064 -1.299 1.671 0.00 0.00 +0.143 C BRANCH 12 17 ATOM 13 C LIG 1 5.258 -2.448 1.607 0.00 0.00 +0.029 A ATOM 14 C LIG 1 4.848 -1.267 2.230 0.00 0.00 +0.173 A ATOM 15 F LIG 1 5.737 -0.470 2.847 0.00 0.00 -0.201 F ATOM 16 C LIG 1 3.506 -0.878 2.232 0.00 0.00 +0.157 A ATOM 17 C LIG 1 2.525 -1.665 1.623 0.00 0.00 +0.014 A ATOM 18 C LIG 1 2.932 -2.854 0.996 0.00 0.00 +0.009 A ATOM 19 C LIG 1 4.281 -3.236 0.984 0.00 0.00 +0.012 A BRANCH 13 22 ATOM 20 C LIG 1 7.891 -0.850 0.521 0.00 0.00 +0.067 C ATOM 21 C LIG 1 7.803 -2.187 1.169 0.00 0.00 +0.053 A ATOM 22 C LIG 1 6.665 -2.851 1.609 0.00 0.00 +0.045 A ATOM 23 S LIG 1 7.116 -4.375 2.273 0.00 0.00 -0.075 S ATOM 24 C LIG 1 8.753 -4.034 1.927 0.00 0.00 +0.156 A ATOM 25 N LIG 1 8.993 -2.880 1.351 0.00 0.00 -0.252 NA ENDBRANCH 13 22 BRANCH 16 26 ATOM 26 O LIG 1 3.147 0.303 2.830 0.00 0.00 -0.504 OA ATOM 27 H LIG 1 3.943 0.640 3.289 0.00 0.00 +0.292 HD ENDBRANCH 16 26 ENDBRANCH 12 17 ENDBRANCH 8 12 ENDBRANCH 1 10 BRANCH 6 28 ATOM 28 O LIG 1 -0.755 4.444 3.177 0.00 0.00 -0.390 OA ATOM 29 H LIG 1 -0.819 5.193 2.562 0.00 0.00 +0.210 HD ENDBRANCH 6 28 BRANCH 3 30 ATOM 30 C LIG 1 -2.747 1.119 -1.546 0.00 0.00 +0.164 C BRANCH 30 31 ATOM 31 C LIG 1 -3.123 1.388 -3.044 0.00 0.00 -0.011 C ATOM 32 C LIG 1 -4.470 2.082 -3.311 0.00 0.00 +0.013 C ATOM 33 C LIG 1 -3.091 0.066 -3.839 0.00 0.00 +0.013 C ATOM 34 C LIG 1 -2.031 2.315 -3.637 0.00 0.00 +0.013 C ENDBRANCH 30 31 BRANCH 30 35 ATOM 35 N LIG 1 -3.252 -0.097 -0.895 0.00 0.00 -0.302 N ATOM 36 H LIG 1 -2.617 -0.467 -0.185 0.00 0.00 +0.150 HD ATOM 37 C LIG 1 -4.570 -0.405 -0.664 0.00 0.00 +0.234 C ATOM 38 O LIG 1 -5.539 0.106 -1.200 0.00 0.00 -0.274 OA BRANCH 37 39 ATOM 39 C LIG 1 -4.772 -1.490 0.348 0.00 0.00 +0.133 C ATOM 40 C LIG 1 -4.195 -2.870 0.056 0.00 0.00 +0.033 C ATOM 41 C LIG 1 -5.674 -2.659 -0.022 0.00 0.00 +0.033 C BRANCH 39 42 ATOM 42 C LIG 1 -4.799 -1.044 1.718 0.00 0.00 +0.079 C ATOM 43 N LIG 1 -4.796 -0.720 2.833 0.00 0.00 -0.195 NA ENDBRANCH 39 42 ENDBRANCH 37 39 ENDBRANCH 30 35 ENDBRANCH 3 30 TORSDOF 11