REMARK Name = BDB007696 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -1.114 2.169 1.742 0.00 0.00 -0.270 OA ATOM 2 C LIG 1 -0.423 1.307 1.209 0.00 0.00 +0.244 C ATOM 3 N LIG 1 -0.512 -0.030 1.526 0.00 0.00 -0.309 N ATOM 4 H LIG 1 -0.154 -0.723 0.880 0.00 0.00 +0.149 HD ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 0.529 1.679 0.130 0.00 0.00 +0.041 A ATOM 6 C LIG 1 1.618 0.878 -0.215 0.00 0.00 +0.056 A ATOM 7 C LIG 1 2.457 1.296 -1.237 0.00 0.00 +0.120 A ATOM 8 N LIG 1 2.250 2.441 -1.914 0.00 0.00 -0.240 NA ATOM 9 C LIG 1 1.202 3.211 -1.552 0.00 0.00 +0.113 A ATOM 10 C LIG 1 0.323 2.882 -0.542 0.00 0.00 +0.033 A BRANCH 7 11 ATOM 11 N LIG 1 3.549 0.548 -1.665 0.00 0.00 -0.326 N ATOM 12 H LIG 1 3.952 1.099 -2.423 0.00 0.00 +0.148 HD BRANCH 11 13 ATOM 13 C LIG 1 4.548 0.185 -0.651 0.00 0.00 +0.074 C ATOM 14 C LIG 1 5.529 -0.810 -1.272 0.00 0.00 +0.037 C ATOM 15 C LIG 1 6.580 -1.254 -0.248 0.00 0.00 +0.086 C ATOM 16 N LIG 1 6.896 -0.226 0.757 0.00 0.00 -0.294 NA ATOM 17 C LIG 1 6.767 1.124 0.210 0.00 0.00 +0.086 C ATOM 18 C LIG 1 5.304 1.421 -0.133 0.00 0.00 +0.037 C BRANCH 16 19 ATOM 19 C LIG 1 8.234 -0.441 1.370 0.00 0.00 +0.198 C BRANCH 19 20 ATOM 20 C LIG 1 8.516 -1.793 2.058 0.00 0.00 +0.402 C ATOM 21 F LIG 1 7.602 -2.078 3.010 0.00 0.00 -0.169 F ATOM 22 F LIG 1 9.732 -1.767 2.656 0.00 0.00 -0.169 F ATOM 23 F LIG 1 8.531 -2.814 1.172 0.00 0.00 -0.169 F ENDBRANCH 19 20 ENDBRANCH 16 19 ENDBRANCH 11 13 ENDBRANCH 7 11 ENDBRANCH 2 5 BRANCH 3 24 ATOM 24 C LIG 1 -1.493 -0.528 2.478 0.00 0.00 +0.137 C BRANCH 24 25 ATOM 25 C LIG 1 -2.771 -1.049 1.805 0.00 0.00 +0.145 C BRANCH 25 26 ATOM 26 O LIG 1 -2.421 -2.070 0.854 0.00 0.00 -0.389 OA ATOM 27 H LIG 1 -3.208 -2.134 0.271 0.00 0.00 +0.210 HD ENDBRANCH 25 26 BRANCH 25 28 ATOM 28 C LIG 1 -3.588 0.047 1.089 0.00 0.00 +0.117 C BRANCH 28 29 ATOM 29 N LIG 1 -4.746 -0.541 0.370 0.00 0.00 -0.295 NA ATOM 30 C LIG 1 -5.228 0.416 -0.652 0.00 0.00 +0.120 C ATOM 31 C LIG 1 -6.497 -0.029 -1.349 0.00 0.00 -0.030 A ATOM 32 C LIG 1 -7.356 -0.967 -0.751 0.00 0.00 -0.042 A ATOM 33 C LIG 1 -8.539 -1.342 -1.401 0.00 0.00 +0.004 A ATOM 34 C LIG 1 -8.880 -0.771 -2.626 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -8.042 0.175 -3.212 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -6.969 -1.616 0.552 0.00 0.00 +0.051 C ATOM 37 C LIG 1 -6.857 0.547 -2.575 0.00 0.00 +0.005 A ATOM 38 C LIG 1 -5.858 -0.853 1.287 0.00 0.00 +0.089 C ENDBRANCH 28 29 ENDBRANCH 25 28 ENDBRANCH 24 25 ENDBRANCH 3 24 TORSDOF 10