REMARK Name = BDB061305 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.202 1.814 -1.271 0.00 0.00 +0.239 C ATOM 2 N LIG 1 -2.000 1.376 -2.292 0.00 0.00 -0.302 N ATOM 3 H LIG 1 -1.563 1.599 -3.181 0.00 0.00 +0.150 HD ATOM 4 O LIG 1 -0.329 2.634 -1.564 0.00 0.00 -0.273 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 -3.030 0.326 -2.301 0.00 0.00 +0.164 C BRANCH 5 6 ATOM 6 C LIG 1 -2.274 -1.031 -2.424 0.00 0.00 +0.237 C ATOM 7 N LIG 1 -2.790 -2.163 -1.821 0.00 0.00 -0.286 N ATOM 8 C LIG 1 -4.092 -2.329 -1.152 0.00 0.00 +0.164 C ATOM 9 C LIG 1 -4.201 -3.831 -0.856 0.00 0.00 +0.065 C ATOM 10 C LIG 1 -3.351 -4.457 -1.952 0.00 0.00 +0.134 C ATOM 11 C LIG 1 -2.198 -3.464 -2.111 0.00 0.00 +0.140 C ATOM 12 O LIG 1 -1.227 -1.100 -3.076 0.00 0.00 -0.274 OA BRANCH 8 13 ATOM 13 C LIG 1 -4.210 -1.578 0.181 0.00 0.00 +0.234 C ATOM 14 N LIG 1 -5.472 -1.083 0.433 0.00 0.00 -0.307 N ATOM 15 H LIG 1 -6.235 -1.435 -0.129 0.00 0.00 +0.149 HD ATOM 16 O LIG 1 -3.254 -1.446 0.942 0.00 0.00 -0.274 OA BRANCH 14 17 ATOM 17 C LIG 1 -5.883 -0.491 1.704 0.00 0.00 +0.100 C ATOM 18 C LIG 1 -4.939 0.600 2.234 0.00 0.00 +0.033 C BRANCH 17 19 ATOM 19 C LIG 1 -7.284 0.079 1.543 0.00 0.00 -0.027 A ATOM 20 C LIG 1 -7.520 1.168 0.688 0.00 0.00 +0.006 A ATOM 21 C LIG 1 -8.794 1.728 0.575 0.00 0.00 +0.009 A ATOM 22 C LIG 1 -9.862 1.200 1.312 0.00 0.00 -0.010 A ATOM 23 C LIG 1 -9.637 0.106 2.156 0.00 0.00 +0.009 A ATOM 24 C LIG 1 -8.362 -0.456 2.269 0.00 0.00 +0.006 A BRANCH 22 25 ATOM 25 C LIG 1 -11.175 1.826 1.221 0.00 0.00 +0.042 A ATOM 26 C LIG 1 -11.614 3.057 1.692 0.00 0.00 +0.053 A ATOM 27 C LIG 1 -10.829 4.049 2.479 0.00 0.00 +0.067 C ATOM 28 N LIG 1 -12.919 3.384 1.346 0.00 0.00 -0.252 NA ATOM 29 C LIG 1 -13.455 2.398 0.667 0.00 0.00 +0.156 A ATOM 30 S LIG 1 -12.447 1.047 0.373 0.00 0.00 -0.075 S ENDBRANCH 22 25 ENDBRANCH 17 19 ENDBRANCH 14 17 ENDBRANCH 8 13 BRANCH 10 31 ATOM 31 O LIG 1 -4.143 -4.510 -3.139 0.00 0.00 -0.390 OA ATOM 32 H LIG 1 -3.671 -5.079 -3.777 0.00 0.00 +0.210 HD ENDBRANCH 10 31 ENDBRANCH 5 6 BRANCH 5 33 ATOM 33 C LIG 1 -4.096 0.585 -3.448 0.00 0.00 -0.011 C ATOM 34 C LIG 1 -4.087 -0.519 -4.535 0.00 0.00 +0.013 C ATOM 35 C LIG 1 -5.512 0.657 -2.838 0.00 0.00 +0.013 C ATOM 36 C LIG 1 -3.892 1.943 -4.180 0.00 0.00 +0.013 C ENDBRANCH 5 33 ENDBRANCH 2 5 BRANCH 1 37 ATOM 37 C LIG 1 -1.422 1.250 0.144 0.00 0.00 +0.255 C BRANCH 37 38 ATOM 38 O LIG 1 -0.534 1.725 1.151 0.00 0.00 -0.367 OA BRANCH 38 42 ATOM 39 N LIG 1 3.498 0.750 1.667 0.00 0.00 -0.330 N ATOM 40 C LIG 1 2.649 0.674 2.863 0.00 0.00 +0.107 C ATOM 41 C LIG 1 1.344 1.424 2.607 0.00 0.00 +0.050 C ATOM 42 C LIG 1 0.626 0.899 1.356 0.00 0.00 +0.122 C ATOM 43 C LIG 1 1.579 0.929 0.161 0.00 0.00 +0.050 C ATOM 44 C LIG 1 2.872 0.187 0.459 0.00 0.00 +0.107 C BRANCH 39 49 ATOM 45 C LIG 1 7.118 0.501 0.878 0.00 0.00 +0.143 A ATOM 46 C LIG 1 7.560 -0.437 1.830 0.00 0.00 +0.076 A ATOM 47 C LIG 1 6.661 -0.940 2.767 0.00 0.00 +0.029 A ATOM 48 C LIG 1 5.317 -0.539 2.748 0.00 0.00 +0.025 A ATOM 49 C LIG 1 4.844 0.359 1.786 0.00 0.00 +0.033 A ATOM 50 C LIG 1 5.774 0.886 0.868 0.00 0.00 +0.070 A BRANCH 46 51 ATOM 51 N LIG 1 8.911 -0.828 1.757 0.00 0.00 -0.277 N ATOM 52 H LIG 1 9.452 -0.376 1.020 0.00 0.00 +0.155 HD ATOM 53 C LIG 1 9.598 -1.755 2.507 0.00 0.00 +0.267 C ATOM 54 O LIG 1 9.169 -2.415 3.445 0.00 0.00 -0.268 OA BRANCH 53 55 ATOM 55 C LIG 1 11.023 -1.912 2.054 0.00 0.00 +0.126 A ATOM 56 N LIG 1 11.391 -1.159 0.982 0.00 0.00 -0.241 NA ATOM 57 C LIG 1 12.664 -1.281 0.547 0.00 0.00 +0.089 A ATOM 58 C LIG 1 13.583 -2.128 1.155 0.00 0.00 +0.030 A ATOM 59 C LIG 1 13.180 -2.895 2.249 0.00 0.00 +0.004 A ATOM 60 C LIG 1 11.875 -2.790 2.711 0.00 0.00 +0.033 A BRANCH 57 61 ATOM 61 C LIG 1 12.974 -0.433 -0.602 0.00 0.00 +0.084 A ATOM 62 N LIG 1 14.204 -0.340 -1.200 0.00 0.00 -0.275 N ATOM 63 H LIG 1 15.065 -0.803 -0.936 0.00 0.00 +0.189 HD ATOM 64 N LIG 1 14.252 0.520 -2.235 0.00 0.00 -0.182 NA ATOM 65 C LIG 1 13.004 0.988 -2.310 0.00 0.00 +0.135 A ATOM 66 C LIG 1 12.172 0.439 -1.320 0.00 0.00 +0.050 A ENDBRANCH 57 61 ENDBRANCH 53 55 ENDBRANCH 46 51 BRANCH 45 68 ATOM 67 C LIG 1 7.667 1.908 -0.971 0.00 0.00 +0.277 C ATOM 68 O LIG 1 8.082 0.962 0.007 0.00 0.00 -0.493 OA ENDBRANCH 45 68 ENDBRANCH 39 49 ENDBRANCH 38 42 ENDBRANCH 37 38 ENDBRANCH 1 37 TORSDOF 16