REMARK Name = BDB041706 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.337 2.620 0.412 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -0.974 2.913 0.246 0.00 0.00 +0.135 A ATOM 3 C LIG 1 0.024 1.958 0.254 0.00 0.00 +0.022 A ATOM 4 C LIG 1 1.213 2.691 0.394 0.00 0.00 +0.141 A ATOM 5 N LIG 1 0.995 4.006 0.427 0.00 0.00 -0.173 NA ATOM 6 C LIG 1 -0.295 0.502 0.267 0.00 0.00 +0.083 C ATOM 7 C LIG 1 -1.684 0.316 -0.385 0.00 0.00 +0.172 C ATOM 8 N LIG 1 -0.328 4.141 0.120 0.00 0.00 -0.218 N ATOM 9 C LIG 1 -2.700 1.259 0.319 0.00 0.00 +0.242 C ATOM 10 O LIG 1 -3.780 0.827 0.735 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 0.871 -0.210 -0.395 0.00 0.00 -0.036 A ATOM 12 C LIG 1 1.841 -0.846 0.415 0.00 0.00 +0.027 A ATOM 13 C LIG 1 2.950 -1.529 -0.121 0.00 0.00 +0.037 A ATOM 14 C LIG 1 3.079 -1.525 -1.516 0.00 0.00 +0.023 A ATOM 15 C LIG 1 2.135 -0.901 -2.337 0.00 0.00 +0.002 A ATOM 16 C LIG 1 1.038 -0.249 -1.782 0.00 0.00 +0.004 A BRANCH 13 17 ATOM 17 N LIG 1 3.943 -2.144 0.732 0.00 0.00 -0.271 N ATOM 18 C LIG 1 4.942 -2.996 0.217 0.00 0.00 +0.246 C ATOM 19 O LIG 1 4.796 -3.687 -0.788 0.00 0.00 -0.270 OA ATOM 20 C LIG 1 3.788 -2.012 2.180 0.00 0.00 +0.138 C BRANCH 18 21 ATOM 21 C LIG 1 6.219 -3.006 0.982 0.00 0.00 +0.011 C ATOM 22 C LIG 1 7.358 -3.982 1.088 0.00 0.00 +0.044 C ATOM 23 C LIG 1 8.044 -2.911 1.966 0.00 0.00 +0.032 C ATOM 24 C LIG 1 6.889 -2.005 1.585 0.00 0.00 -0.018 C ENDBRANCH 18 21 ENDBRANCH 13 17 ENDBRANCH 6 11 BRANCH 8 25 ATOM 25 C LIG 1 -0.798 5.379 -0.399 0.00 0.00 +0.067 A ATOM 26 C LIG 1 -1.916 5.433 -1.242 0.00 0.00 +0.028 A ATOM 27 C LIG 1 -2.340 6.657 -1.766 0.00 0.00 +0.002 A ATOM 28 C LIG 1 -1.643 7.826 -1.466 0.00 0.00 +0.000 A ATOM 29 C LIG 1 -0.512 7.775 -0.653 0.00 0.00 +0.002 A ATOM 30 C LIG 1 -0.082 6.555 -0.129 0.00 0.00 +0.028 A ENDBRANCH 8 25 BRANCH 7 31 ATOM 31 N LIG 1 -2.180 -1.058 -0.279 0.00 0.00 -0.299 N ATOM 32 H LIG 1 -2.631 -1.312 0.591 0.00 0.00 +0.150 HD ATOM 33 C LIG 1 -2.318 -1.860 -1.389 0.00 0.00 +0.245 C ATOM 34 O LIG 1 -1.900 -1.557 -2.500 0.00 0.00 -0.270 OA BRANCH 33 35 ATOM 35 C LIG 1 -3.002 -3.162 -1.179 0.00 0.00 +0.037 A ATOM 36 C LIG 1 -4.068 -3.304 -0.281 0.00 0.00 +0.025 A ATOM 37 C LIG 1 -4.691 -4.554 -0.110 0.00 0.00 +0.056 A ATOM 38 C LIG 1 -4.242 -5.648 -0.867 0.00 0.00 +0.012 A ATOM 39 C LIG 1 -3.192 -5.502 -1.774 0.00 0.00 +0.001 A ATOM 40 C LIG 1 -2.575 -4.261 -1.933 0.00 0.00 +0.013 A BRANCH 37 41 ATOM 41 C LIG 1 -5.851 -4.699 0.845 0.00 0.00 +0.417 C ATOM 42 F LIG 1 -7.029 -4.296 0.295 0.00 0.00 -0.166 F ATOM 43 F LIG 1 -5.692 -3.961 1.979 0.00 0.00 -0.166 F ATOM 44 F LIG 1 -6.049 -5.981 1.262 0.00 0.00 -0.166 F ENDBRANCH 37 41 ENDBRANCH 33 35 ENDBRANCH 7 31 BRANCH 1 46 ATOM 45 C LIG 1 -3.158 3.402 2.620 0.00 0.00 +0.025 C ATOM 46 C LIG 1 -3.276 3.511 1.104 0.00 0.00 +0.112 C ENDBRANCH 1 46 TORSDOF 8