REMARK Name = BDB042964 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.770 -0.124 2.548 0.00 0.00 +0.280 A ATOM 2 C LIG 1 -2.276 -1.422 2.359 0.00 0.00 +0.187 A ATOM 3 N LIG 1 -2.481 -2.361 3.307 0.00 0.00 -0.214 NA ATOM 4 C LIG 1 -3.159 -1.952 4.394 0.00 0.00 +0.247 A ATOM 5 N LIG 1 -3.615 -0.704 4.628 0.00 0.00 -0.134 NA ATOM 6 N LIG 1 -3.413 0.237 3.685 0.00 0.00 -0.106 NA ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -1.546 -1.758 1.198 0.00 0.00 -0.310 N ATOM 8 C LIG 1 -0.177 -1.190 1.241 0.00 0.00 +0.116 C ATOM 9 C LIG 1 0.739 -2.346 0.831 0.00 0.00 +0.013 C ATOM 10 C LIG 1 1.286 -2.262 -0.619 0.00 0.00 +0.094 C ATOM 11 N LIG 1 2.466 -1.536 -0.064 0.00 0.00 -0.298 NA ATOM 12 C LIG 1 2.230 -2.255 1.227 0.00 0.00 +0.094 C ATOM 13 C LIG 1 -0.032 -3.600 1.206 0.00 0.00 +0.030 C ATOM 14 C LIG 1 -1.467 -3.194 0.888 0.00 0.00 +0.107 C BRANCH 11 15 ATOM 15 C LIG 1 3.733 -1.976 -0.696 0.00 0.00 +0.060 C BRANCH 15 16 ATOM 16 C LIG 1 3.765 -1.626 -2.223 0.00 0.00 +0.000 C ATOM 17 C LIG 1 5.048 -2.110 -2.910 0.00 0.00 +0.009 C ATOM 18 C LIG 1 3.513 -0.161 -2.580 0.00 0.00 +0.009 C ENDBRANCH 15 16 BRANCH 15 19 ATOM 19 C LIG 1 4.982 -1.526 0.118 0.00 0.00 +0.034 C BRANCH 19 20 ATOM 20 C LIG 1 5.180 -0.039 0.447 0.00 0.00 +0.082 C BRANCH 20 21 ATOM 21 N LIG 1 4.180 0.446 1.393 0.00 0.00 -0.316 NA ATOM 22 H LIG 1 3.251 0.308 0.988 0.00 0.00 +0.122 HD BRANCH 21 23 ATOM 23 C LIG 1 4.396 1.827 1.815 0.00 0.00 +0.083 C BRANCH 23 24 ATOM 24 C LIG 1 3.477 2.856 1.147 0.00 0.00 +0.043 C BRANCH 24 25 ATOM 25 C LIG 1 3.768 3.115 -0.328 0.00 0.00 +0.160 C BRANCH 25 26 ATOM 26 O LIG 1 5.137 3.432 -0.580 0.00 0.00 -0.383 OA ATOM 27 C LIG 1 5.479 4.769 -0.239 0.00 0.00 +0.193 C ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 21 23 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 15 19 ENDBRANCH 11 15 ENDBRANCH 2 7 BRANCH 1 28 ATOM 28 O LIG 1 -2.554 0.833 1.564 0.00 0.00 -0.434 OA BRANCH 28 30 ATOM 29 C LIG 1 -4.733 1.371 0.643 0.00 0.00 +0.082 A ATOM 30 C LIG 1 -3.592 1.715 1.381 0.00 0.00 +0.143 A ATOM 31 C LIG 1 -3.455 3.008 1.897 0.00 0.00 +0.050 A ATOM 32 C LIG 1 -4.490 3.929 1.731 0.00 0.00 +0.042 A ATOM 33 C LIG 1 -5.647 3.554 1.052 0.00 0.00 +0.124 A ATOM 34 F LIG 1 -6.643 4.439 0.912 0.00 0.00 -0.205 F ATOM 35 C LIG 1 -5.787 2.280 0.515 0.00 0.00 +0.055 A BRANCH 29 37 ATOM 36 N LIG 1 -4.329 -0.388 -1.080 0.00 0.00 -0.295 N ATOM 37 C LIG 1 -4.920 0.011 0.122 0.00 0.00 +0.250 C ATOM 38 O LIG 1 -5.618 -0.732 0.814 0.00 0.00 -0.270 OA BRANCH 36 39 ATOM 39 C LIG 1 -3.717 0.466 -2.123 0.00 0.00 +0.070 C ATOM 40 C LIG 1 -2.367 1.056 -1.731 0.00 0.00 +0.028 C ATOM 41 C LIG 1 -4.665 1.529 -2.678 0.00 0.00 +0.028 C ENDBRANCH 36 39 BRANCH 36 43 ATOM 42 C LIG 1 -5.684 -2.105 -2.247 0.00 0.00 +0.024 C ATOM 43 C LIG 1 -4.452 -1.812 -1.405 0.00 0.00 +0.105 C ENDBRANCH 36 43 ENDBRANCH 29 37 ENDBRANCH 28 30 ENDBRANCH 1 28 TORSDOF 15