REMARK Name = BDB042869 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.875 0.583 -0.715 0.00 0.00 +0.187 A ATOM 2 C LIG 1 -3.073 1.246 -1.030 0.00 0.00 +0.280 A ATOM 3 N LIG 1 -3.522 1.301 -2.303 0.00 0.00 -0.106 NA ATOM 4 N LIG 1 -2.837 0.644 -3.264 0.00 0.00 -0.134 NA ATOM 5 C LIG 1 -1.724 -0.025 -2.911 0.00 0.00 +0.247 A ATOM 6 N LIG 1 -1.195 -0.078 -1.677 0.00 0.00 -0.214 NA ENDROOT BRANCH 1 11 ATOM 7 N LIG 1 2.968 -0.214 1.202 0.00 0.00 -0.298 NA ATOM 8 C LIG 1 1.976 0.018 0.139 0.00 0.00 +0.094 C ATOM 9 C LIG 1 0.904 0.129 1.264 0.00 0.00 +0.013 C ATOM 10 C LIG 1 -0.444 -0.499 0.946 0.00 0.00 +0.116 C ATOM 11 N LIG 1 -1.327 0.629 0.585 0.00 0.00 -0.310 N ATOM 12 C LIG 1 -0.588 1.897 0.775 0.00 0.00 +0.107 C ATOM 13 C LIG 1 0.560 1.543 1.718 0.00 0.00 +0.030 C ATOM 14 C LIG 1 1.913 -0.691 2.111 0.00 0.00 +0.094 C BRANCH 7 15 ATOM 15 C LIG 1 4.062 -1.156 0.907 0.00 0.00 +0.059 C BRANCH 15 17 ATOM 16 C LIG 1 2.863 -3.168 -0.287 0.00 0.00 +0.009 C ATOM 17 C LIG 1 3.787 -2.701 0.838 0.00 0.00 -0.000 C ATOM 18 C LIG 1 5.095 -3.510 0.766 0.00 0.00 +0.009 C ENDBRANCH 15 17 BRANCH 15 19 ATOM 19 C LIG 1 4.889 -0.635 -0.307 0.00 0.00 +0.021 C BRANCH 19 20 ATOM 20 C LIG 1 5.431 0.795 -0.108 0.00 0.00 +0.023 C BRANCH 20 21 ATOM 21 C LIG 1 6.325 1.339 -1.251 0.00 0.00 +0.011 C ATOM 22 C LIG 1 6.766 2.769 -0.898 0.00 0.00 +0.027 C ATOM 23 C LIG 1 5.583 1.361 -2.595 0.00 0.00 +0.027 C BRANCH 21 24 ATOM 24 N LIG 1 7.542 0.533 -1.405 0.00 0.00 -0.325 NA ATOM 25 H LIG 1 7.309 -0.409 -1.711 0.00 0.00 +0.119 HD ATOM 26 H LIG 1 8.012 0.439 -0.505 0.00 0.00 +0.119 HD ENDBRANCH 21 24 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 15 19 ENDBRANCH 7 15 ENDBRANCH 1 11 BRANCH 2 27 ATOM 27 O LIG 1 -3.861 1.911 -0.121 0.00 0.00 -0.434 OA BRANCH 27 28 ATOM 28 C LIG 1 -4.252 1.235 1.018 0.00 0.00 +0.138 A ATOM 29 C LIG 1 -4.869 -0.036 1.037 0.00 0.00 +0.030 A ATOM 30 C LIG 1 -5.216 -0.578 2.290 0.00 0.00 +0.050 A ATOM 31 C LIG 1 -4.985 0.132 3.464 0.00 0.00 +0.124 A ATOM 32 F LIG 1 -5.331 -0.409 4.639 0.00 0.00 -0.205 F ATOM 33 C LIG 1 -4.418 1.396 3.435 0.00 0.00 +0.042 A ATOM 34 C LIG 1 -4.061 1.952 2.210 0.00 0.00 +0.050 A BRANCH 29 35 ATOM 35 C LIG 1 -5.199 -0.809 -0.167 0.00 0.00 +0.025 A ATOM 36 C LIG 1 -6.334 -0.577 -0.951 0.00 0.00 +0.055 A ATOM 37 N LIG 1 -6.611 -1.356 -2.029 0.00 0.00 -0.239 NA ATOM 38 C LIG 1 -5.747 -2.337 -2.327 0.00 0.00 +0.221 A ATOM 39 N LIG 1 -4.644 -2.651 -1.640 0.00 0.00 -0.243 NA ATOM 40 C LIG 1 -4.402 -1.874 -0.569 0.00 0.00 +0.123 A BRANCH 36 41 ATOM 41 C LIG 1 -7.332 0.517 -0.606 0.00 0.00 +0.038 C ATOM 42 C LIG 1 -7.106 1.923 -1.114 0.00 0.00 +0.010 C ATOM 43 C LIG 1 -8.232 1.107 -1.669 0.00 0.00 +0.010 C ENDBRANCH 36 41 ENDBRANCH 29 35 ENDBRANCH 27 28 ENDBRANCH 2 27 TORSDOF 11