REMARK Name = BDB030426 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.590 -1.665 1.005 0.00 0.00 +0.063 A ATOM 2 C LIG 1 2.924 -0.637 0.090 0.00 0.00 +0.082 A ATOM 3 C LIG 1 1.983 -0.347 -0.910 0.00 0.00 +0.180 A ATOM 4 F LIG 1 2.199 0.642 -1.790 0.00 0.00 -0.200 F ATOM 5 C LIG 1 0.769 -1.032 -0.992 0.00 0.00 +0.164 A ATOM 6 F LIG 1 -0.099 -0.710 -1.963 0.00 0.00 -0.202 F ATOM 7 C LIG 1 0.435 -2.033 -0.079 0.00 0.00 -0.004 A ATOM 8 C LIG 1 1.357 -2.345 0.927 0.00 0.00 +0.022 A ENDROOT BRANCH 1 11 ATOM 9 N LIG 1 3.625 -3.370 2.388 0.00 0.00 -0.191 N ATOM 10 H LIG 1 3.441 -4.029 1.639 0.00 0.00 +0.183 HD ATOM 11 C LIG 1 3.535 -2.019 2.101 0.00 0.00 +0.269 C ATOM 12 O LIG 1 4.171 -1.129 2.656 0.00 0.00 -0.268 OA BRANCH 9 14 ATOM 13 C LIG 1 4.357 -3.920 4.505 0.00 0.00 +0.226 C ATOM 14 O LIG 1 4.769 -3.703 3.159 0.00 0.00 -0.283 OA ENDBRANCH 9 14 ENDBRANCH 1 11 BRANCH 2 15 ATOM 15 N LIG 1 4.183 -0.003 0.175 0.00 0.00 -0.309 N ATOM 16 H LIG 1 4.559 0.033 1.133 0.00 0.00 +0.152 HD BRANCH 15 17 ATOM 17 C LIG 1 5.037 0.601 -0.764 0.00 0.00 +0.067 A ATOM 18 C LIG 1 6.003 1.514 -0.320 0.00 0.00 +0.145 A ATOM 19 F LIG 1 6.107 1.774 0.993 0.00 0.00 -0.204 F ATOM 20 C LIG 1 6.870 2.169 -1.197 0.00 0.00 +0.044 A ATOM 21 C LIG 1 6.812 1.943 -2.580 0.00 0.00 -0.041 A ATOM 22 C LIG 1 5.842 1.026 -3.022 0.00 0.00 +0.006 A ATOM 23 C LIG 1 4.972 0.369 -2.136 0.00 0.00 +0.026 A BRANCH 21 24 ATOM 24 C LIG 1 7.724 2.624 -3.584 0.00 0.00 +0.019 C ATOM 25 C LIG 1 8.168 4.054 -3.393 0.00 0.00 +0.009 C ATOM 26 C LIG 1 9.162 2.937 -3.249 0.00 0.00 +0.009 C ENDBRANCH 21 24 ENDBRANCH 15 17 ENDBRANCH 2 15 BRANCH 7 27 ATOM 27 C LIG 1 -0.898 -2.736 -0.165 0.00 0.00 +0.076 C BRANCH 27 28 ATOM 28 C LIG 1 -2.065 -1.882 0.258 0.00 0.00 -0.003 A ATOM 29 C LIG 1 -3.047 -1.515 -0.659 0.00 0.00 +0.168 A ATOM 30 F LIG 1 -2.976 -1.916 -1.938 0.00 0.00 -0.202 F ATOM 31 C LIG 1 -4.114 -0.729 -0.235 0.00 0.00 +0.175 A ATOM 32 N LIG 1 -4.272 -0.290 1.034 0.00 0.00 -0.236 NA ATOM 33 C LIG 1 -3.309 -0.652 1.910 0.00 0.00 +0.113 A ATOM 34 C LIG 1 -2.208 -1.435 1.579 0.00 0.00 +0.026 A BRANCH 31 35 ATOM 35 N LIG 1 -5.148 -0.367 -1.141 0.00 0.00 -0.187 N ATOM 36 H LIG 1 -4.897 -0.589 -2.104 0.00 0.00 +0.176 HD BRANCH 35 37 ATOM 37 S LIG 1 -6.614 -1.107 -0.815 0.00 0.00 +0.111 S ATOM 38 O LIG 1 -6.361 -2.470 -0.413 0.00 0.00 -0.138 OA ATOM 39 O LIG 1 -7.485 -0.794 -1.922 0.00 0.00 -0.138 OA BRANCH 37 40 ATOM 40 N LIG 1 -7.093 -0.236 0.533 0.00 0.00 -0.171 NA ATOM 41 H LIG 1 -6.339 -0.304 1.224 0.00 0.00 +0.150 HD BRANCH 40 42 ATOM 42 C LIG 1 -7.817 1.077 0.529 0.00 0.00 +0.038 C ATOM 43 C LIG 1 -7.180 2.234 -0.295 0.00 0.00 +0.023 C ATOM 44 C LIG 1 -7.523 3.190 0.861 0.00 0.00 +0.004 C ATOM 45 C LIG 1 -7.561 1.962 1.789 0.00 0.00 +0.023 C ATOM 46 C LIG 1 -9.303 0.830 0.269 0.00 0.00 +0.029 C ENDBRANCH 40 42 ENDBRANCH 37 40 ENDBRANCH 35 37 ENDBRANCH 31 35 ENDBRANCH 27 28 ENDBRANCH 7 27 TORSDOF 11