REMARK Name = BDB064058 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.997 -2.564 0.394 0.00 0.00 +0.000 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 1.151 -1.669 1.627 0.00 0.00 +0.000 C BRANCH 2 3 ATOM 3 C LIG 1 1.133 -0.163 1.379 0.00 0.00 +0.002 C BRANCH 3 4 ATOM 4 C LIG 1 -0.128 0.396 0.719 0.00 0.00 +0.019 C BRANCH 4 5 ATOM 5 C LIG 1 -1.417 0.137 1.499 0.00 0.00 +0.104 C BRANCH 5 7 ATOM 6 C LIG 1 -2.743 2.199 1.315 0.00 0.00 +0.213 C ATOM 7 N LIG 1 -2.516 0.897 0.924 0.00 0.00 -0.315 N ATOM 8 H LIG 1 -2.903 0.575 0.048 0.00 0.00 +0.149 HD ATOM 9 O LIG 1 -2.187 2.728 2.272 0.00 0.00 -0.276 OA BRANCH 6 10 ATOM 10 C LIG 1 -3.748 2.944 0.461 0.00 0.00 +0.097 C BRANCH 10 11 ATOM 11 C LIG 1 -5.173 2.858 1.002 0.00 0.00 +0.024 C BRANCH 11 12 ATOM 12 C LIG 1 -5.834 1.509 0.718 0.00 0.00 +0.081 C BRANCH 12 13 ATOM 13 N LIG 1 -7.260 1.596 1.028 0.00 0.00 -0.312 NA ATOM 14 H LIG 1 -7.686 2.362 0.504 0.00 0.00 +0.122 HD BRANCH 13 15 ATOM 15 C LIG 1 -7.964 0.355 0.703 0.00 0.00 +0.116 C BRANCH 15 22 ATOM 16 C LIG 1 -11.943 1.449 -2.131 0.00 0.00 +0.044 C ATOM 17 C LIG 1 -11.418 1.141 -0.755 0.00 0.00 -0.041 A ATOM 18 C LIG 1 -12.226 1.146 0.403 0.00 0.00 +0.008 A ATOM 19 C LIG 1 -11.623 0.935 1.667 0.00 0.00 -0.041 A ATOM 20 C LIG 1 -12.385 1.069 2.961 0.00 0.00 +0.044 C ATOM 21 C LIG 1 -10.242 0.675 1.747 0.00 0.00 +0.009 A ATOM 22 C LIG 1 -9.450 0.601 0.600 0.00 0.00 -0.033 A ATOM 23 C LIG 1 -10.046 0.843 -0.642 0.00 0.00 +0.009 A BRANCH 18 24 ATOM 24 C LIG 1 -13.659 1.405 0.330 0.00 0.00 +0.097 A ATOM 25 C LIG 1 -14.632 0.589 -0.242 0.00 0.00 +0.077 A ATOM 26 N LIG 1 -15.810 1.266 0.007 0.00 0.00 -0.333 N ATOM 27 C LIG 1 -17.147 0.832 -0.325 0.00 0.00 +0.150 C ATOM 28 C LIG 1 -15.511 2.422 0.669 0.00 0.00 +0.200 A ATOM 29 N LIG 1 -14.223 2.531 0.887 0.00 0.00 -0.235 NA BRANCH 25 30 ATOM 30 C LIG 1 -14.557 -0.690 -0.959 0.00 0.00 +0.011 A ATOM 31 C LIG 1 -14.289 -1.921 -0.308 0.00 0.00 +0.010 A ATOM 32 C LIG 1 -14.249 -3.082 -1.116 0.00 0.00 +0.074 A ATOM 33 C LIG 1 -13.988 -4.307 -0.528 0.00 0.00 +0.066 A ATOM 34 C LIG 1 -13.777 -4.417 0.839 0.00 0.00 +0.125 A ATOM 35 C LIG 1 -13.825 -3.302 1.656 0.00 0.00 +0.039 A ATOM 36 F LIG 1 -13.537 -5.622 1.376 0.00 0.00 -0.205 F ATOM 37 N LIG 1 -14.463 -3.058 -2.440 0.00 0.00 -0.255 NA ATOM 38 C LIG 1 -14.721 -1.871 -3.023 0.00 0.00 +0.112 A ATOM 39 C LIG 1 -14.082 -2.058 1.085 0.00 0.00 +0.013 A ATOM 40 C LIG 1 -14.782 -0.677 -2.338 0.00 0.00 +0.030 A ENDBRANCH 25 30 ENDBRANCH 18 24 ENDBRANCH 15 22 ENDBRANCH 13 15 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 6 10 ENDBRANCH 5 7 ENDBRANCH 4 5 ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 41 ATOM 41 C LIG 1 2.127 -2.449 -0.639 0.00 0.00 +0.000 C BRANCH 41 42 ATOM 42 C LIG 1 1.755 -1.552 -1.824 0.00 0.00 +0.009 C BRANCH 42 43 ATOM 43 C LIG 1 2.756 -1.633 -2.974 0.00 0.00 +0.096 C BRANCH 43 44 ATOM 44 C LIG 1 4.107 -0.957 -2.819 0.00 0.00 +0.214 C ATOM 45 N LIG 1 4.207 0.049 -1.890 0.00 0.00 -0.304 N ATOM 46 H LIG 1 3.632 -0.031 -1.060 0.00 0.00 +0.149 HD ATOM 47 O LIG 1 5.038 -1.253 -3.568 0.00 0.00 -0.276 OA BRANCH 45 48 ATOM 48 C LIG 1 5.486 0.736 -1.685 0.00 0.00 +0.164 C BRANCH 48 49 ATOM 49 C LIG 1 6.288 -0.110 -0.663 0.00 0.00 +0.237 C ATOM 50 N LIG 1 7.572 -0.478 -0.994 0.00 0.00 -0.286 N ATOM 51 C LIG 1 8.427 -1.189 -0.049 0.00 0.00 +0.164 C ATOM 52 C LIG 1 9.363 -1.992 -0.946 0.00 0.00 +0.065 C ATOM 53 C LIG 1 9.578 -1.057 -2.135 0.00 0.00 +0.134 C ATOM 54 C LIG 1 8.211 -0.380 -2.299 0.00 0.00 +0.140 C ATOM 55 O LIG 1 5.777 -0.456 0.406 0.00 0.00 -0.274 OA BRANCH 51 56 ATOM 56 C LIG 1 9.239 -0.186 0.800 0.00 0.00 +0.234 C ATOM 57 N LIG 1 9.927 -0.765 1.853 0.00 0.00 -0.307 N ATOM 58 H LIG 1 10.019 -1.770 1.861 0.00 0.00 +0.149 HD ATOM 59 O LIG 1 9.326 1.011 0.525 0.00 0.00 -0.274 OA BRANCH 57 60 ATOM 60 C LIG 1 10.933 -0.010 2.584 0.00 0.00 +0.100 C ATOM 61 C LIG 1 11.002 -0.489 4.035 0.00 0.00 +0.033 C BRANCH 60 62 ATOM 62 C LIG 1 12.263 -0.101 1.852 0.00 0.00 -0.027 A ATOM 63 C LIG 1 13.075 -1.243 1.902 0.00 0.00 +0.006 A ATOM 64 C LIG 1 14.268 -1.304 1.174 0.00 0.00 +0.009 A ATOM 65 C LIG 1 14.679 -0.233 0.371 0.00 0.00 -0.010 A ATOM 66 C LIG 1 13.863 0.904 0.312 0.00 0.00 +0.009 A ATOM 67 C LIG 1 12.670 0.965 1.037 0.00 0.00 +0.006 A BRANCH 65 68 ATOM 68 C LIG 1 15.934 -0.311 -0.386 0.00 0.00 +0.042 A ATOM 69 C LIG 1 17.207 -0.713 0.007 0.00 0.00 +0.053 A ATOM 70 C LIG 1 17.640 -1.145 1.363 0.00 0.00 +0.067 C ATOM 71 N LIG 1 18.169 -0.696 -0.996 0.00 0.00 -0.252 NA ATOM 72 C LIG 1 17.631 -0.271 -2.118 0.00 0.00 +0.156 A ATOM 73 S LIG 1 15.966 0.108 -2.059 0.00 0.00 -0.075 S ENDBRANCH 65 68 ENDBRANCH 60 62 ENDBRANCH 57 60 ENDBRANCH 51 56 BRANCH 53 74 ATOM 74 O LIG 1 9.972 -1.810 -3.267 0.00 0.00 -0.390 OA ATOM 75 H LIG 1 9.930 -1.226 -4.046 0.00 0.00 +0.210 HD ENDBRANCH 53 74 ENDBRANCH 48 49 BRANCH 48 76 ATOM 76 C LIG 1 5.293 2.223 -1.237 0.00 0.00 -0.011 C ATOM 77 C LIG 1 6.663 2.908 -1.076 0.00 0.00 +0.013 C ATOM 78 C LIG 1 4.517 2.986 -2.333 0.00 0.00 +0.013 C ATOM 79 C LIG 1 4.519 2.368 0.088 0.00 0.00 +0.013 C ENDBRANCH 48 76 ENDBRANCH 45 48 ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 1 41 TORSDOF 25