REMARK Name = BDB007775 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -1.715 -0.976 -3.469 0.00 0.00 -0.270 OA ATOM 2 C LIG 1 -0.728 -0.562 -2.871 0.00 0.00 +0.246 C ATOM 3 N LIG 1 -0.766 0.492 -1.986 0.00 0.00 -0.309 N ATOM 4 H LIG 1 0.088 0.996 -1.779 0.00 0.00 +0.149 HD ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 0.598 -1.179 -3.117 0.00 0.00 +0.056 A ATOM 6 C LIG 1 1.694 -1.025 -2.255 0.00 0.00 +0.039 A ATOM 7 C LIG 1 2.928 -1.606 -2.562 0.00 0.00 +0.046 A ATOM 8 C LIG 1 2.955 -2.402 -3.715 0.00 0.00 +0.133 A ATOM 9 N LIG 1 1.920 -2.589 -4.569 0.00 0.00 -0.261 NA ATOM 10 C LIG 1 0.762 -1.969 -4.247 0.00 0.00 +0.123 A BRANCH 7 11 ATOM 11 N LIG 1 4.055 -1.542 -1.733 0.00 0.00 -0.339 N ATOM 12 H LIG 1 4.909 -1.685 -2.270 0.00 0.00 +0.146 HD BRANCH 11 13 ATOM 13 C LIG 1 4.179 -0.485 -0.721 0.00 0.00 +0.086 C ATOM 14 C LIG 1 5.657 -0.251 -0.337 0.00 0.00 +0.107 C ATOM 15 N LIG 1 5.628 -0.048 1.116 0.00 0.00 -0.293 NA ATOM 16 C LIG 1 4.656 -1.031 1.597 0.00 0.00 +0.086 C ATOM 17 C LIG 1 3.515 -0.894 0.600 0.00 0.00 +0.039 C BRANCH 15 18 ATOM 18 C LIG 1 6.954 -0.210 1.758 0.00 0.00 +0.198 C BRANCH 18 19 ATOM 19 C LIG 1 8.088 0.730 1.302 0.00 0.00 +0.402 C ATOM 20 F LIG 1 8.446 0.487 0.020 0.00 0.00 -0.169 F ATOM 21 F LIG 1 9.190 0.546 2.067 0.00 0.00 -0.169 F ATOM 22 F LIG 1 7.739 2.031 1.398 0.00 0.00 -0.169 F ENDBRANCH 18 19 ENDBRANCH 15 18 ENDBRANCH 11 13 ENDBRANCH 7 11 ENDBRANCH 2 5 BRANCH 3 23 ATOM 23 C LIG 1 -1.976 1.281 -1.806 0.00 0.00 +0.137 C BRANCH 23 24 ATOM 24 C LIG 1 -1.902 2.148 -0.539 0.00 0.00 +0.145 C BRANCH 24 25 ATOM 25 O LIG 1 -0.635 2.835 -0.528 0.00 0.00 -0.389 OA ATOM 26 H LIG 1 -0.666 3.477 0.203 0.00 0.00 +0.210 HD ENDBRANCH 24 25 BRANCH 24 27 ATOM 27 C LIG 1 -2.054 1.329 0.763 0.00 0.00 +0.117 C BRANCH 27 28 ATOM 28 N LIG 1 -3.360 0.671 0.931 0.00 0.00 -0.295 NA ATOM 29 C LIG 1 -4.436 1.644 1.206 0.00 0.00 +0.120 C ATOM 30 C LIG 1 -5.765 1.008 1.556 0.00 0.00 -0.030 A ATOM 31 C LIG 1 -5.837 -0.325 1.997 0.00 0.00 -0.042 A ATOM 32 C LIG 1 -7.077 -0.883 2.333 0.00 0.00 +0.004 A ATOM 33 C LIG 1 -8.239 -0.116 2.255 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -8.171 1.211 1.837 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -4.590 -1.169 2.039 0.00 0.00 +0.051 C ATOM 36 C LIG 1 -6.940 1.772 1.495 0.00 0.00 +0.005 A ATOM 37 C LIG 1 -3.308 -0.326 2.013 0.00 0.00 +0.089 C ENDBRANCH 27 28 ENDBRANCH 24 27 ENDBRANCH 23 24 ENDBRANCH 3 23 TORSDOF 10