REMARK Name = BDB041705 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.192 -1.950 1.044 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -2.187 -0.991 0.805 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -1.927 0.328 0.492 0.00 0.00 +0.022 A ATOM 4 C LIG 1 -3.144 0.991 0.718 0.00 0.00 +0.141 A ATOM 5 N LIG 1 -4.122 0.149 1.057 0.00 0.00 -0.173 NA ATOM 6 C LIG 1 -0.551 0.809 0.177 0.00 0.00 +0.085 C ATOM 7 C LIG 1 0.302 -0.395 -0.280 0.00 0.00 +0.172 C ATOM 8 N LIG 1 -3.573 -1.090 0.906 0.00 0.00 -0.218 N ATOM 9 C LIG 1 0.127 -1.575 0.716 0.00 0.00 +0.242 C ATOM 10 O LIG 1 1.117 -2.177 1.150 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -0.698 1.913 -0.859 0.00 0.00 -0.016 A ATOM 12 C LIG 1 -0.258 3.226 -0.597 0.00 0.00 +0.047 A ATOM 13 C LIG 1 -0.401 4.234 -1.564 0.00 0.00 +0.024 A ATOM 14 C LIG 1 -0.973 3.949 -2.802 0.00 0.00 +0.002 A ATOM 15 C LIG 1 -1.400 2.656 -3.082 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -1.263 1.649 -2.125 0.00 0.00 +0.006 A BRANCH 12 17 ATOM 17 N LIG 1 0.349 3.549 0.672 0.00 0.00 -0.241 N ATOM 18 C LIG 1 1.798 3.851 0.623 0.00 0.00 +0.148 C BRANCH 17 19 ATOM 19 C LIG 1 -0.500 4.207 1.482 0.00 0.00 +0.173 C ATOM 20 N LIG 1 -1.217 4.777 2.191 0.00 0.00 -0.174 NA ENDBRANCH 17 19 ENDBRANCH 12 17 ENDBRANCH 6 11 BRANCH 8 21 ATOM 21 C LIG 1 -4.429 -2.212 0.725 0.00 0.00 +0.067 A ATOM 22 C LIG 1 -3.999 -3.345 0.021 0.00 0.00 +0.028 A ATOM 23 C LIG 1 -4.869 -4.421 -0.173 0.00 0.00 +0.002 A ATOM 24 C LIG 1 -6.172 -4.365 0.318 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -6.616 -3.229 0.993 0.00 0.00 +0.002 A ATOM 26 C LIG 1 -5.752 -2.149 1.188 0.00 0.00 +0.028 A ENDBRANCH 8 21 BRANCH 7 27 ATOM 27 N LIG 1 1.736 -0.084 -0.341 0.00 0.00 -0.299 N ATOM 28 H LIG 1 2.271 -0.302 0.491 0.00 0.00 +0.150 HD ATOM 29 C LIG 1 2.363 0.244 -1.517 0.00 0.00 +0.245 C ATOM 30 O LIG 1 1.769 0.424 -2.573 0.00 0.00 -0.270 OA BRANCH 29 31 ATOM 31 C LIG 1 3.842 0.404 -1.459 0.00 0.00 +0.037 A ATOM 32 C LIG 1 4.641 -0.337 -0.578 0.00 0.00 +0.025 A ATOM 33 C LIG 1 6.035 -0.149 -0.553 0.00 0.00 +0.056 A ATOM 34 C LIG 1 6.615 0.774 -1.437 0.00 0.00 +0.012 A ATOM 35 C LIG 1 5.822 1.500 -2.326 0.00 0.00 +0.001 A ATOM 36 C LIG 1 4.440 1.313 -2.340 0.00 0.00 +0.013 A BRANCH 33 37 ATOM 37 C LIG 1 6.895 -0.965 0.383 0.00 0.00 +0.417 C ATOM 38 F LIG 1 7.171 -2.201 -0.113 0.00 0.00 -0.166 F ATOM 39 F LIG 1 6.304 -1.167 1.594 0.00 0.00 -0.166 F ATOM 40 F LIG 1 8.098 -0.387 0.649 0.00 0.00 -0.166 F ENDBRANCH 33 37 ENDBRANCH 29 31 ENDBRANCH 7 27 BRANCH 1 42 ATOM 41 C LIG 1 -1.151 -2.577 3.446 0.00 0.00 +0.025 C ATOM 42 C LIG 1 -1.347 -3.045 2.009 0.00 0.00 +0.112 C ENDBRANCH 1 42 TORSDOF 8