REMARK Name = BDB030927 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.803 0.814 2.338 0.00 0.00 +0.090 A ATOM 2 C LIG 1 1.354 1.293 3.504 0.00 0.00 +0.099 A ATOM 3 C LIG 1 2.668 1.686 3.391 0.00 0.00 +0.129 A ATOM 4 N LIG 1 3.377 1.637 2.246 0.00 0.00 -0.222 NA ATOM 5 C LIG 1 2.743 1.189 1.159 0.00 0.00 +0.216 A ATOM 6 N LIG 1 1.478 0.767 1.167 0.00 0.00 -0.214 NA ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 -4.023 1.109 -0.056 0.00 0.00 +0.052 A ATOM 8 C LIG 1 -3.928 0.070 0.901 0.00 0.00 +0.053 A ATOM 9 C LIG 1 -2.718 -0.062 1.608 0.00 0.00 +0.063 A ATOM 10 C LIG 1 -1.602 0.734 1.350 0.00 0.00 +0.010 A ATOM 11 C LIG 1 -0.561 0.320 2.240 0.00 0.00 +0.026 A ATOM 12 C LIG 1 -1.060 -0.725 2.992 0.00 0.00 +0.093 A ATOM 13 C LIG 1 -1.700 1.720 0.349 0.00 0.00 +0.012 A ATOM 14 N LIG 1 -2.365 -0.920 2.628 0.00 0.00 -0.359 N ATOM 15 H LIG 1 -2.992 -1.607 3.025 0.00 0.00 +0.165 HD ATOM 16 C LIG 1 -2.910 1.904 -0.334 0.00 0.00 +0.025 A BRANCH 7 18 ATOM 17 C LIG 1 -5.623 2.199 -1.650 0.00 0.00 +0.404 C ATOM 18 N LIG 1 -5.269 1.302 -0.688 0.00 0.00 -0.250 N ATOM 19 H LIG 1 -6.025 0.704 -0.377 0.00 0.00 +0.158 HD ATOM 20 O LIG 1 -4.921 3.035 -2.198 0.00 0.00 -0.226 OA BRANCH 17 22 ATOM 21 C LIG 1 -7.454 2.893 -2.933 0.00 0.00 +0.282 C ATOM 22 O LIG 1 -6.941 2.012 -1.933 0.00 0.00 -0.453 OA ENDBRANCH 17 22 ENDBRANCH 7 18 BRANCH 8 23 ATOM 23 S LIG 1 -5.281 -1.024 1.297 0.00 0.00 -0.119 S BRANCH 23 24 ATOM 24 C LIG 1 -5.026 -2.420 0.115 0.00 0.00 +0.045 C ATOM 25 C LIG 1 -5.173 -1.996 -1.343 0.00 0.00 +0.019 C ATOM 26 C LIG 1 -3.714 -3.161 0.352 0.00 0.00 +0.019 C ENDBRANCH 23 24 ENDBRANCH 8 23 ENDBRANCH 1 11 BRANCH 2 27 ATOM 27 C LIG 1 0.636 1.395 4.798 0.00 0.00 +0.421 C ATOM 28 F LIG 1 -0.600 1.954 4.705 0.00 0.00 -0.166 F ATOM 29 F LIG 1 0.470 0.190 5.410 0.00 0.00 -0.166 F ATOM 30 F LIG 1 1.304 2.164 5.709 0.00 0.00 -0.166 F ENDBRANCH 2 27 BRANCH 5 31 ATOM 31 N LIG 1 3.487 1.170 -0.004 0.00 0.00 -0.309 N ATOM 32 H LIG 1 4.461 1.245 0.263 0.00 0.00 +0.149 HD BRANCH 31 33 ATOM 33 C LIG 1 3.172 0.124 -0.980 0.00 0.00 +0.087 C ATOM 34 C LIG 1 3.571 -1.278 -0.458 0.00 0.00 +0.103 C ATOM 35 N LIG 1 5.023 -1.435 -0.283 0.00 0.00 -0.309 NA ATOM 36 H LIG 1 5.320 -0.860 0.505 0.00 0.00 +0.123 HD ATOM 37 C LIG 1 5.805 -1.104 -1.491 0.00 0.00 +0.014 C ATOM 38 C LIG 1 6.854 -0.032 -1.142 0.00 0.00 +0.027 C ATOM 39 C LIG 1 6.549 -2.388 -1.901 0.00 0.00 +0.027 C ATOM 40 C LIG 1 4.931 -0.634 -2.677 0.00 0.00 +0.023 C ATOM 41 C LIG 1 3.920 0.448 -2.289 0.00 0.00 +0.025 C ENDBRANCH 31 33 ENDBRANCH 5 31 TORSDOF 8