REMARK Name = BDB027412 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.496 1.678 -0.189 0.00 0.00 +0.053 A ATOM 2 C LIG 1 -1.210 1.162 -1.283 0.00 0.00 -0.003 A ATOM 3 C LIG 1 -2.413 1.781 -1.676 0.00 0.00 +0.035 A ATOM 4 C LIG 1 -2.881 2.904 -0.995 0.00 0.00 +0.071 A ATOM 5 N LIG 1 -2.202 3.414 0.056 0.00 0.00 -0.253 NA ATOM 6 C LIG 1 -1.047 2.808 0.423 0.00 0.00 +0.134 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 -4.131 3.609 -1.351 0.00 0.00 +0.003 A ATOM 8 C LIG 1 -4.613 3.660 -2.672 0.00 0.00 +0.051 A ATOM 9 C LIG 1 -5.793 4.338 -2.976 0.00 0.00 +0.159 A ATOM 10 F LIG 1 -6.220 4.366 -4.246 0.00 0.00 -0.202 F ATOM 11 C LIG 1 -6.516 4.981 -1.983 0.00 0.00 +0.158 A ATOM 12 F LIG 1 -7.649 5.631 -2.283 0.00 0.00 -0.202 F ATOM 13 C LIG 1 -6.068 4.958 -0.671 0.00 0.00 +0.042 A ATOM 14 C LIG 1 -4.883 4.279 -0.361 0.00 0.00 +0.013 A ENDBRANCH 4 7 BRANCH 1 17 ATOM 15 C LIG 1 2.265 0.373 2.135 0.00 0.00 +0.077 C ATOM 16 C LIG 1 0.825 0.801 1.666 0.00 0.00 +0.133 C ATOM 17 N LIG 1 0.726 1.091 0.206 0.00 0.00 -0.326 N ATOM 18 C LIG 1 1.883 1.799 -0.382 0.00 0.00 +0.105 C ATOM 19 C LIG 1 2.726 2.478 0.686 0.00 0.00 +0.021 C ATOM 20 C LIG 1 3.294 1.456 1.672 0.00 0.00 +0.031 C BRANCH 15 25 ATOM 21 C LIG 1 5.662 -3.284 2.383 0.00 0.00 +0.067 C ATOM 22 C LIG 1 4.389 -2.780 1.778 0.00 0.00 +0.059 A ATOM 23 N LIG 1 3.921 -1.526 2.197 0.00 0.00 -0.139 N ATOM 24 O LIG 1 4.583 -0.870 3.078 0.00 0.00 -0.164 OA ATOM 25 C LIG 1 2.721 -1.016 1.666 0.00 0.00 +0.084 A ATOM 26 C LIG 1 2.008 -1.801 0.742 0.00 0.00 +0.027 A ATOM 27 C LIG 1 2.474 -3.051 0.345 0.00 0.00 +0.004 A ATOM 28 C LIG 1 3.662 -3.543 0.860 0.00 0.00 +0.024 A ENDBRANCH 15 25 BRANCH 15 29 ATOM 29 N LIG 1 2.218 0.399 3.623 0.00 0.00 -0.319 NA ATOM 30 H LIG 1 1.651 -0.375 3.963 0.00 0.00 +0.119 HD ATOM 31 H LIG 1 3.179 0.168 3.933 0.00 0.00 +0.119 HD ENDBRANCH 15 29 ENDBRANCH 1 17 BRANCH 2 32 ATOM 32 C LIG 1 -0.747 -0.065 -2.029 0.00 0.00 +0.161 C BRANCH 32 33 ATOM 33 N LIG 1 -1.173 -1.325 -1.438 0.00 0.00 -0.310 N ATOM 34 C LIG 1 -0.787 -2.552 -1.914 0.00 0.00 +0.166 A ATOM 35 C LIG 1 -1.375 -3.470 -1.061 0.00 0.00 +0.147 A ATOM 36 C LIG 1 -1.121 -4.826 -1.323 0.00 0.00 +0.147 A ATOM 37 N LIG 1 -0.314 -5.143 -2.361 0.00 0.00 -0.219 NA ATOM 38 C LIG 1 0.180 -4.140 -3.120 0.00 0.00 +0.225 A ATOM 39 N LIG 1 -2.099 -2.828 -0.079 0.00 0.00 -0.231 NA ATOM 40 N LIG 1 0.006 -2.812 -2.967 0.00 0.00 -0.216 NA ATOM 41 C LIG 1 -1.966 -1.544 -0.344 0.00 0.00 +0.202 A BRANCH 36 42 ATOM 42 N LIG 1 -1.636 -5.857 -0.552 0.00 0.00 -0.341 N ATOM 43 H LIG 1 -1.109 -6.716 -0.628 0.00 0.00 +0.144 HD ATOM 44 H LIG 1 -1.963 -5.569 0.363 0.00 0.00 +0.144 HD ENDBRANCH 36 42 ENDBRANCH 32 33 ENDBRANCH 2 32 TORSDOF 7