REMARK Name = BDB041826 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.777 -0.908 0.744 0.00 0.00 +0.083 C ATOM 2 C LIG 1 -3.035 -0.429 -0.013 0.00 0.00 +0.172 C ATOM 3 C LIG 1 -4.178 -1.453 0.227 0.00 0.00 +0.242 C ATOM 4 O LIG 1 -5.276 -1.071 0.647 0.00 0.00 -0.273 OA ATOM 5 N LIG 1 -3.898 -2.799 -0.093 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -2.535 -3.155 -0.087 0.00 0.00 +0.135 A ATOM 7 N LIG 1 -1.917 -4.360 -0.421 0.00 0.00 -0.218 N ATOM 8 N LIG 1 -0.676 -4.424 0.142 0.00 0.00 -0.173 NA ATOM 9 C LIG 1 -0.411 -3.173 0.516 0.00 0.00 +0.141 A ATOM 10 C LIG 1 -1.524 -2.329 0.371 0.00 0.00 +0.022 A ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 1.524 0.943 1.338 0.00 0.00 -0.030 A ATOM 12 C LIG 1 0.326 0.240 1.542 0.00 0.00 +0.009 A ATOM 13 C LIG 1 -0.494 -0.147 0.464 0.00 0.00 -0.037 A ATOM 14 C LIG 1 -0.081 0.181 -0.835 0.00 0.00 +0.004 A ATOM 15 C LIG 1 1.100 0.891 -1.050 0.00 0.00 +0.001 A ATOM 16 C LIG 1 1.896 1.272 0.029 0.00 0.00 +0.005 A BRANCH 11 17 ATOM 17 C LIG 1 2.392 1.352 2.507 0.00 0.00 +0.142 C BRANCH 17 19 ATOM 18 C LIG 1 4.577 0.063 2.471 0.00 0.00 +0.243 C ATOM 19 N LIG 1 3.298 0.291 2.966 0.00 0.00 -0.296 N ATOM 20 C LIG 1 2.705 -0.782 3.748 0.00 0.00 +0.132 C ATOM 21 O LIG 1 5.193 -0.986 2.658 0.00 0.00 -0.270 OA BRANCH 18 23 ATOM 22 C LIG 1 5.491 2.315 2.252 0.00 0.00 +0.019 C ATOM 23 C LIG 1 5.242 1.129 1.667 0.00 0.00 +0.021 C BRANCH 23 24 ATOM 24 C LIG 1 5.655 0.676 0.284 0.00 0.00 +0.124 C BRANCH 24 25 ATOM 25 N LIG 1 6.374 1.689 -0.510 0.00 0.00 -0.293 NA ATOM 26 C LIG 1 6.186 1.525 -1.975 0.00 0.00 +0.116 C ATOM 27 C LIG 1 7.378 0.844 -2.673 0.00 0.00 +0.135 C ATOM 28 O LIG 1 8.587 1.690 -2.507 0.00 0.00 -0.371 OA ATOM 29 C LIG 1 8.719 1.020 -1.187 0.00 0.00 +0.135 C ATOM 30 C LIG 1 8.116 -0.243 -1.855 0.00 0.00 +0.065 C ATOM 31 C LIG 1 7.822 1.747 -0.164 0.00 0.00 +0.116 C ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 18 23 ENDBRANCH 17 19 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 7 32 ATOM 32 C LIG 1 -2.329 -5.392 -1.307 0.00 0.00 +0.067 A ATOM 33 C LIG 1 -3.249 -5.137 -2.330 0.00 0.00 +0.028 A ATOM 34 C LIG 1 -3.626 -6.160 -3.204 0.00 0.00 +0.002 A ATOM 35 C LIG 1 -3.075 -7.434 -3.070 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -2.132 -7.684 -2.074 0.00 0.00 +0.002 A ATOM 37 C LIG 1 -1.749 -6.665 -1.200 0.00 0.00 +0.028 A ENDBRANCH 7 32 BRANCH 2 38 ATOM 38 N LIG 1 -3.509 0.883 0.441 0.00 0.00 -0.298 N ATOM 39 H LIG 1 -4.307 0.862 1.065 0.00 0.00 +0.150 HD ATOM 40 C LIG 1 -3.355 2.006 -0.354 0.00 0.00 +0.265 C ATOM 41 O LIG 1 -2.701 1.974 -1.394 0.00 0.00 -0.268 OA BRANCH 40 42 ATOM 42 C LIG 1 -4.049 3.218 0.133 0.00 0.00 +0.147 A ATOM 43 N LIG 1 -4.084 4.345 -0.602 0.00 0.00 -0.166 NA ATOM 44 N LIG 1 -4.771 5.220 0.140 0.00 0.00 -0.268 N ATOM 45 C LIG 1 -5.191 4.715 1.333 0.00 0.00 +0.109 A ATOM 46 C LIG 1 -4.741 3.416 1.365 0.00 0.00 +0.054 A BRANCH 44 47 ATOM 47 C LIG 1 -5.001 6.605 -0.336 0.00 0.00 +0.107 C ATOM 48 C LIG 1 -6.217 7.426 0.017 0.00 0.00 +0.029 C ATOM 49 C LIG 1 -4.872 7.814 0.560 0.00 0.00 +0.029 C ENDBRANCH 44 47 ENDBRANCH 40 42 ENDBRANCH 2 38 BRANCH 5 50 ATOM 50 C LIG 1 -4.982 -3.770 0.113 0.00 0.00 +0.112 C ATOM 51 C LIG 1 -6.134 -3.615 -0.874 0.00 0.00 +0.025 C ENDBRANCH 5 50 TORSDOF 11