REMARK Name = BDB064132 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.401 0.023 -0.395 0.00 0.00 +0.234 C ATOM 2 N LIG 1 0.342 -0.107 0.756 0.00 0.00 -0.310 N ATOM 3 H LIG 1 0.284 -0.950 1.316 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 -0.383 1.030 -1.099 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 7 ATOM 5 C LIG 1 -3.510 -0.281 -1.252 0.00 0.00 +0.237 C ATOM 6 N LIG 1 -2.345 -0.913 -1.624 0.00 0.00 -0.286 N ATOM 7 C LIG 1 -1.210 -1.240 -0.764 0.00 0.00 +0.164 C ATOM 8 C LIG 1 -0.365 -2.164 -1.631 0.00 0.00 +0.065 C ATOM 9 C LIG 1 -0.556 -1.600 -3.042 0.00 0.00 +0.134 C ATOM 10 C LIG 1 -1.970 -1.005 -3.028 0.00 0.00 +0.140 C ATOM 11 O LIG 1 -4.279 0.192 -2.098 0.00 0.00 -0.274 OA BRANCH 9 12 ATOM 12 O LIG 1 -0.397 -2.631 -4.007 0.00 0.00 -0.390 OA ATOM 13 H LIG 1 -1.120 -3.272 -3.895 0.00 0.00 +0.210 HD ENDBRANCH 9 12 BRANCH 5 14 ATOM 14 C LIG 1 -3.855 -0.173 0.256 0.00 0.00 +0.164 C BRANCH 14 17 ATOM 15 C LIG 1 -3.714 3.529 1.040 0.00 0.00 +0.109 C ATOM 16 C LIG 1 -3.341 2.075 1.146 0.00 0.00 +0.211 C ATOM 17 N LIG 1 -4.200 1.232 0.477 0.00 0.00 -0.304 N ATOM 18 H LIG 1 -4.799 1.644 -0.232 0.00 0.00 +0.149 HD ATOM 19 O LIG 1 -2.358 1.692 1.771 0.00 0.00 -0.276 OA ENDBRANCH 14 17 BRANCH 14 20 ATOM 20 C LIG 1 -4.992 -1.144 0.700 0.00 0.00 -0.011 C ATOM 21 C LIG 1 -4.584 -2.604 0.419 0.00 0.00 +0.013 C ATOM 22 C LIG 1 -6.333 -0.867 -0.006 0.00 0.00 +0.013 C ATOM 23 C LIG 1 -5.213 -1.001 2.222 0.00 0.00 +0.013 C ENDBRANCH 14 20 ENDBRANCH 5 14 ENDBRANCH 1 7 BRANCH 2 24 ATOM 24 C LIG 1 1.112 0.992 1.285 0.00 0.00 +0.140 C BRANCH 24 25 ATOM 25 C LIG 1 2.569 0.840 0.909 0.00 0.00 -0.019 A ATOM 26 C LIG 1 3.440 -0.031 1.600 0.00 0.00 +0.060 A ATOM 27 C LIG 1 4.784 -0.129 1.184 0.00 0.00 +0.021 A ATOM 28 C LIG 1 5.265 0.601 0.088 0.00 0.00 -0.009 A ATOM 29 C LIG 1 4.386 1.441 -0.600 0.00 0.00 +0.009 A ATOM 30 C LIG 1 3.054 1.556 -0.198 0.00 0.00 +0.006 A BRANCH 28 31 ATOM 31 C LIG 1 6.663 0.499 -0.329 0.00 0.00 +0.042 A ATOM 32 C LIG 1 7.638 1.480 -0.453 0.00 0.00 +0.053 A ATOM 33 C LIG 1 7.495 2.930 -0.153 0.00 0.00 +0.067 C ATOM 34 N LIG 1 8.871 1.029 -0.904 0.00 0.00 -0.252 NA ATOM 35 C LIG 1 8.819 -0.266 -1.112 0.00 0.00 +0.156 A ATOM 36 S LIG 1 7.320 -1.024 -0.788 0.00 0.00 -0.075 S ENDBRANCH 28 31 BRANCH 26 37 ATOM 37 C LIG 1 2.966 -0.855 2.776 0.00 0.00 +0.418 C ATOM 38 F LIG 1 1.865 -1.609 2.483 0.00 0.00 -0.166 F ATOM 39 F LIG 1 2.617 -0.088 3.845 0.00 0.00 -0.166 F ATOM 40 F LIG 1 3.896 -1.736 3.240 0.00 0.00 -0.166 F ENDBRANCH 26 37 ENDBRANCH 24 25 ENDBRANCH 2 24 TORSDOF 9