REMARK Name = BDB041704 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.249 -1.633 -1.104 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -1.666 -0.914 0.019 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -1.064 0.233 0.487 0.00 0.00 +0.022 A ATOM 4 C LIG 1 -1.551 0.387 1.796 0.00 0.00 +0.141 A ATOM 5 N LIG 1 -2.448 -0.552 2.106 0.00 0.00 -0.173 NA ATOM 6 C LIG 1 -0.037 0.987 -0.271 0.00 0.00 +0.085 C ATOM 7 C LIG 1 0.704 0.034 -1.235 0.00 0.00 +0.172 C ATOM 8 N LIG 1 -2.717 -1.147 0.908 0.00 0.00 -0.218 N ATOM 9 C LIG 1 -0.122 -1.158 -1.798 0.00 0.00 +0.242 C ATOM 10 O LIG 1 0.337 -1.778 -2.769 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -0.826 2.134 -0.920 0.00 0.00 -0.013 A ATOM 12 C LIG 1 -1.044 3.376 -0.261 0.00 0.00 +0.060 A ATOM 13 C LIG 1 -1.938 4.309 -0.824 0.00 0.00 +0.027 A ATOM 14 C LIG 1 -2.571 4.066 -2.041 0.00 0.00 +0.002 A ATOM 15 C LIG 1 -2.331 2.880 -2.714 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -1.478 1.925 -2.159 0.00 0.00 +0.006 A BRANCH 12 17 ATOM 17 N LIG 1 -0.384 3.727 0.951 0.00 0.00 -0.246 N ATOM 18 C LIG 1 -0.992 4.475 1.962 0.00 0.00 +0.262 A ATOM 19 O LIG 1 -2.183 4.659 2.170 0.00 0.00 -0.267 OA ATOM 20 C LIG 1 0.033 5.061 2.854 0.00 0.00 +0.079 A ATOM 21 C LIG 1 1.266 4.842 2.397 0.00 0.00 +0.069 A ATOM 22 S LIG 1 1.327 3.934 0.933 0.00 0.00 -0.012 S ENDBRANCH 12 17 ENDBRANCH 6 11 BRANCH 8 23 ATOM 23 C LIG 1 -4.004 -1.708 0.692 0.00 0.00 +0.067 A ATOM 24 C LIG 1 -4.586 -1.701 -0.583 0.00 0.00 +0.028 A ATOM 25 C LIG 1 -5.870 -2.220 -0.768 0.00 0.00 +0.002 A ATOM 26 C LIG 1 -6.583 -2.726 0.318 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -6.023 -2.702 1.595 0.00 0.00 +0.002 A ATOM 28 C LIG 1 -4.741 -2.183 1.786 0.00 0.00 +0.028 A ENDBRANCH 8 23 BRANCH 7 29 ATOM 29 N LIG 1 1.891 -0.604 -0.625 0.00 0.00 -0.299 N ATOM 30 H LIG 1 2.013 -1.592 -0.816 0.00 0.00 +0.150 HD ATOM 31 C LIG 1 3.035 0.126 -0.387 0.00 0.00 +0.245 C ATOM 32 O LIG 1 3.104 1.337 -0.553 0.00 0.00 -0.270 OA BRANCH 31 33 ATOM 33 C LIG 1 4.232 -0.641 0.057 0.00 0.00 +0.037 A ATOM 34 C LIG 1 5.500 -0.097 -0.190 0.00 0.00 +0.025 A ATOM 35 C LIG 1 6.663 -0.776 0.210 0.00 0.00 +0.056 A ATOM 36 C LIG 1 6.533 -2.001 0.883 0.00 0.00 +0.012 A ATOM 37 C LIG 1 5.271 -2.539 1.144 0.00 0.00 +0.001 A ATOM 38 C LIG 1 4.122 -1.861 0.735 0.00 0.00 +0.013 A BRANCH 35 39 ATOM 39 C LIG 1 8.023 -0.174 -0.043 0.00 0.00 +0.417 C ATOM 40 F LIG 1 9.018 -1.104 -0.089 0.00 0.00 -0.166 F ATOM 41 F LIG 1 8.095 0.503 -1.223 0.00 0.00 -0.166 F ATOM 42 F LIG 1 8.385 0.713 0.923 0.00 0.00 -0.166 F ENDBRANCH 35 39 ENDBRANCH 31 33 ENDBRANCH 7 29 BRANCH 1 44 ATOM 43 C LIG 1 -0.788 -4.032 -0.696 0.00 0.00 +0.025 C ATOM 44 C LIG 1 -1.661 -3.007 -1.411 0.00 0.00 +0.112 C ENDBRANCH 1 44 TORSDOF 7