REMARK Name = BDB052520 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.273 -0.747 0.607 0.00 0.00 -0.283 NA ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.648 0.489 1.111 0.00 0.00 +0.120 C BRANCH 2 6 ATOM 3 C LIG 1 3.436 1.258 -0.133 0.00 0.00 +0.122 A ATOM 4 C LIG 1 3.180 0.520 1.020 0.00 0.00 +0.046 A ATOM 5 C LIG 1 1.861 0.272 1.421 0.00 0.00 +0.008 A ATOM 6 C LIG 1 0.778 0.761 0.679 0.00 0.00 -0.033 A ATOM 7 C LIG 1 1.044 1.524 -0.464 0.00 0.00 +0.008 A ATOM 8 C LIG 1 2.360 1.770 -0.862 0.00 0.00 +0.046 A BRANCH 3 9 ATOM 9 O LIG 1 4.662 1.600 -0.625 0.00 0.00 -0.475 OA BRANCH 9 11 ATOM 10 C LIG 1 5.705 -0.641 -0.665 0.00 0.00 +0.067 C ATOM 11 C LIG 1 5.844 0.846 -0.313 0.00 0.00 +0.200 C ATOM 12 C LIG 1 6.935 1.446 -1.218 0.00 0.00 +0.067 C BRANCH 11 13 ATOM 13 C LIG 1 6.337 1.062 1.128 0.00 0.00 +0.348 C ATOM 14 O LIG 1 7.034 0.277 1.755 0.00 0.00 -0.247 OA BRANCH 13 15 ATOM 15 O LIG 1 5.935 2.249 1.651 0.00 0.00 -0.478 OA ATOM 16 H LIG 1 5.346 2.725 1.026 0.00 0.00 +0.295 HD ENDBRANCH 13 15 ENDBRANCH 11 13 ENDBRANCH 9 11 ENDBRANCH 3 9 ENDBRANCH 2 6 ENDBRANCH 1 2 BRANCH 1 17 ATOM 17 C LIG 1 -0.620 -1.959 1.118 0.00 0.00 +0.159 C BRANCH 17 18 ATOM 18 C LIG 1 -1.511 -3.155 1.025 0.00 0.00 +0.119 A ATOM 19 O LIG 1 -2.716 -3.078 1.663 0.00 0.00 -0.467 OA ATOM 20 C LIG 1 -3.356 -4.256 1.447 0.00 0.00 +0.195 A ATOM 21 C LIG 1 -2.578 -5.093 0.682 0.00 0.00 +0.041 A ATOM 22 C LIG 1 -1.383 -4.384 0.410 0.00 0.00 +0.046 A ENDBRANCH 17 18 ENDBRANCH 1 17 BRANCH 1 23 ATOM 23 C LIG 1 -1.423 -0.778 -0.864 0.00 0.00 +0.181 C BRANCH 23 24 ATOM 24 C LIG 1 -2.464 0.252 -1.319 0.00 0.00 +0.231 C ATOM 25 N LIG 1 -3.599 0.222 -0.528 0.00 0.00 -0.282 N ATOM 26 H LIG 1 -3.535 -0.389 0.287 0.00 0.00 +0.155 HD ATOM 27 O LIG 1 -2.270 0.968 -2.297 0.00 0.00 -0.274 OA BRANCH 25 28 ATOM 28 C LIG 1 -4.772 0.986 -0.654 0.00 0.00 +0.069 A ATOM 29 C LIG 1 -5.758 0.819 0.331 0.00 0.00 +0.147 A ATOM 30 F LIG 1 -5.547 -0.045 1.338 0.00 0.00 -0.203 F ATOM 31 C LIG 1 -6.954 1.526 0.297 0.00 0.00 +0.078 A ATOM 32 C LIG 1 -7.169 2.417 -0.742 0.00 0.00 +0.126 A ATOM 33 F LIG 1 -8.316 3.107 -0.792 0.00 0.00 -0.205 F ATOM 34 C LIG 1 -6.213 2.604 -1.735 0.00 0.00 +0.040 A ATOM 35 C LIG 1 -5.012 1.888 -1.693 0.00 0.00 +0.029 A ENDBRANCH 25 28 ENDBRANCH 23 24 ENDBRANCH 1 23 TORSDOF 11