REMARK Name = BDB041405 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.258 -0.534 2.069 0.00 0.00 -0.019 A ATOM 2 C LIG 1 0.659 0.315 3.034 0.00 0.00 +0.024 A ATOM 3 C LIG 1 -0.728 0.490 3.100 0.00 0.00 -0.010 A ATOM 4 C LIG 1 -1.101 1.396 4.150 0.00 0.00 +0.016 A ATOM 5 C LIG 1 -0.022 1.882 4.846 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -1.544 -0.197 2.169 0.00 0.00 +0.013 A ATOM 7 C LIG 1 -0.989 -1.048 1.203 0.00 0.00 -0.039 A ATOM 8 S LIG 1 1.446 1.265 4.249 0.00 0.00 -0.096 S ATOM 9 C LIG 1 0.396 -1.222 1.187 0.00 0.00 +0.010 A ENDROOT BRANCH 1 10 ATOM 10 C LIG 1 2.757 -0.726 1.917 0.00 0.00 +0.121 C BRANCH 10 19 ATOM 11 C LIG 1 5.713 0.239 0.575 0.00 0.00 +0.187 C ATOM 12 O LIG 1 5.965 1.000 -0.616 0.00 0.00 -0.486 OA ATOM 13 C LIG 1 4.942 1.391 -1.425 0.00 0.00 +0.144 A ATOM 14 C LIG 1 3.572 1.376 -1.155 0.00 0.00 +0.100 A ATOM 15 N LIG 1 2.639 1.773 -2.072 0.00 0.00 -0.213 NA ATOM 16 C LIG 1 3.099 2.190 -3.260 0.00 0.00 +0.213 A ATOM 17 C LIG 1 4.422 2.260 -3.620 0.00 0.00 +0.070 A ATOM 18 C LIG 1 3.026 0.968 0.194 0.00 0.00 +0.144 C ATOM 19 N LIG 1 3.243 -0.450 0.549 0.00 0.00 -0.289 NA ATOM 20 C LIG 1 5.358 1.853 -2.678 0.00 0.00 +0.053 A ATOM 21 C LIG 1 4.651 -0.872 0.393 0.00 0.00 +0.129 C BRANCH 11 23 ATOM 22 C LIG 1 7.681 -1.311 -0.029 0.00 0.00 +0.007 C ATOM 23 C LIG 1 7.072 -0.359 0.995 0.00 0.00 +0.042 C ENDBRANCH 11 23 BRANCH 16 24 ATOM 24 O LIG 1 2.127 2.563 -4.127 0.00 0.00 -0.492 OA ATOM 25 H LIG 1 1.340 2.385 -3.582 0.00 0.00 +0.294 HD ENDBRANCH 16 24 ENDBRANCH 10 19 ENDBRANCH 1 10 BRANCH 7 26 ATOM 26 C LIG 1 -1.855 -1.772 0.169 0.00 0.00 +0.060 C BRANCH 26 27 ATOM 27 C LIG 1 -2.906 -0.868 -0.504 0.00 0.00 -0.031 A ATOM 28 C LIG 1 -2.516 0.278 -1.251 0.00 0.00 -0.023 A ATOM 29 C LIG 1 -1.082 0.682 -1.463 0.00 0.00 +0.046 C ATOM 30 C LIG 1 -3.530 1.072 -1.786 0.00 0.00 +0.072 A ATOM 31 N LIG 1 -3.382 2.279 -2.532 0.00 0.00 -0.262 N ATOM 32 H LIG 1 -2.978 2.978 -1.904 0.00 0.00 +0.168 HD ATOM 33 N LIG 1 -4.713 2.663 -2.947 0.00 0.00 -0.160 NA ATOM 34 H LIG 1 -4.792 2.444 -3.947 0.00 0.00 +0.168 HD ATOM 35 N LIG 1 -5.628 1.831 -2.218 0.00 0.00 -0.249 N ATOM 36 C LIG 1 -6.959 1.572 -2.738 0.00 0.00 +0.151 C ATOM 37 C LIG 1 -4.894 0.794 -1.628 0.00 0.00 +0.110 A ATOM 38 C LIG 1 -5.289 -0.330 -0.929 0.00 0.00 +0.151 A ATOM 39 C LIG 1 -4.291 -1.168 -0.406 0.00 0.00 +0.052 A BRANCH 38 40 ATOM 40 O LIG 1 -6.623 -0.593 -0.801 0.00 0.00 -0.432 OA BRANCH 40 41 ATOM 41 C LIG 1 -6.997 -1.067 0.484 0.00 0.00 +0.541 C ATOM 42 F LIG 1 -6.894 -2.420 0.491 0.00 0.00 -0.166 F ATOM 43 F LIG 1 -8.316 -0.783 0.645 0.00 0.00 -0.166 F ENDBRANCH 40 41 ENDBRANCH 38 40 ENDBRANCH 26 27 BRANCH 26 44 ATOM 44 C LIG 1 -2.294 -3.151 0.709 0.00 0.00 +0.133 C BRANCH 44 45 ATOM 45 C LIG 1 -2.996 -3.134 2.044 0.00 0.00 +0.306 C ATOM 46 O LIG 1 -3.882 -2.380 2.411 0.00 0.00 -0.251 OA BRANCH 45 47 ATOM 47 O LIG 1 -2.579 -4.131 2.850 0.00 0.00 -0.481 OA ATOM 48 H LIG 1 -3.107 -4.020 3.669 0.00 0.00 +0.295 HD ENDBRANCH 45 47 ENDBRANCH 44 45 ENDBRANCH 26 44 ENDBRANCH 7 26 TORSDOF 11