REMARK Name = BDB060579 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.438 -1.984 -3.419 0.00 0.00 +0.188 C ENDROOT BRANCH 1 2 ATOM 2 O LIG 1 -0.544 -0.643 -3.904 0.00 0.00 -0.376 OA BRANCH 2 3 ATOM 3 C LIG 1 -0.111 0.407 -3.032 0.00 0.00 +0.178 C BRANCH 3 4 ATOM 4 C LIG 1 1.372 0.342 -2.655 0.00 0.00 +0.132 C BRANCH 4 5 ATOM 5 N LIG 1 1.616 -0.531 -1.520 0.00 0.00 -0.310 N ATOM 6 H LIG 1 0.808 -0.948 -1.060 0.00 0.00 +0.149 HD ATOM 7 C LIG 1 2.880 -0.984 -1.210 0.00 0.00 +0.251 C ATOM 8 O LIG 1 3.878 -0.641 -1.833 0.00 0.00 -0.272 OA BRANCH 7 9 ATOM 9 C LIG 1 2.905 -1.950 -0.010 0.00 0.00 +0.324 C BRANCH 9 10 ATOM 10 O LIG 1 4.113 -2.657 0.233 0.00 0.00 -0.481 OA BRANCH 10 11 ATOM 11 C LIG 1 5.211 -1.915 0.553 0.00 0.00 +0.141 A ATOM 12 C LIG 1 5.211 -0.690 1.212 0.00 0.00 +0.077 A ATOM 13 C LIG 1 6.397 -0.007 1.454 0.00 0.00 +0.096 A ATOM 14 C LIG 1 7.586 -0.616 1.021 0.00 0.00 +0.111 A ATOM 15 C LIG 1 8.728 0.149 1.254 0.00 0.00 +0.074 A ATOM 16 N LIG 1 8.709 1.367 1.856 0.00 0.00 -0.238 NA ATOM 17 C LIG 1 7.511 1.820 2.239 0.00 0.00 +0.222 A ATOM 18 N LIG 1 7.619 -1.832 0.418 0.00 0.00 -0.248 NA ATOM 19 N LIG 1 6.346 1.187 2.069 0.00 0.00 -0.234 NA ATOM 20 C LIG 1 6.438 -2.448 0.198 0.00 0.00 +0.157 A BRANCH 15 21 ATOM 21 C LIG 1 10.071 -0.353 0.740 0.00 0.00 +0.043 C ATOM 22 C LIG 1 10.230 -0.019 -0.751 0.00 0.00 +0.029 C ATOM 23 C LIG 1 11.558 -0.540 -1.287 0.00 0.00 +0.109 C ATOM 24 N LIG 1 12.687 -0.072 -0.488 0.00 0.00 -0.297 N ATOM 25 C LIG 1 13.930 -0.054 -1.132 0.00 0.00 +0.247 C ATOM 26 O LIG 1 14.107 -0.468 -2.277 0.00 0.00 -0.270 OA ATOM 27 C LIG 1 12.578 -0.322 0.953 0.00 0.00 +0.109 C ATOM 28 C LIG 1 11.269 0.212 1.520 0.00 0.00 +0.029 C BRANCH 25 29 ATOM 29 C LIG 1 15.094 0.541 -0.432 0.00 0.00 +0.037 A ATOM 30 C LIG 1 14.985 1.773 0.223 0.00 0.00 +0.016 A ATOM 31 C LIG 1 16.104 2.342 0.840 0.00 0.00 +0.047 A ATOM 32 C LIG 1 17.340 1.694 0.783 0.00 0.00 +0.130 A ATOM 33 C LIG 1 17.446 0.478 0.099 0.00 0.00 +0.047 A ATOM 34 C LIG 1 16.331 -0.097 -0.513 0.00 0.00 +0.016 A BRANCH 32 35 ATOM 35 O LIG 1 18.511 2.137 1.327 0.00 0.00 -0.406 OA BRANCH 35 36 ATOM 36 C LIG 1 18.453 3.249 2.204 0.00 0.00 +0.575 C ATOM 37 F LIG 1 17.624 3.008 3.241 0.00 0.00 -0.133 F ATOM 38 F LIG 1 18.055 4.363 1.555 0.00 0.00 -0.133 F ATOM 39 F LIG 1 19.690 3.473 2.699 0.00 0.00 -0.133 F ENDBRANCH 35 36 ENDBRANCH 32 35 ENDBRANCH 25 29 ENDBRANCH 15 21 ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 7 9 ENDBRANCH 4 5 ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 40 ATOM 40 C LIG 1 -1.366 -2.282 -2.239 0.00 0.00 +0.188 C BRANCH 40 41 ATOM 41 O LIG 1 -0.768 -1.852 -1.007 0.00 0.00 -0.368 OA BRANCH 41 42 ATOM 42 C LIG 1 -1.586 -2.114 0.131 0.00 0.00 +0.255 C BRANCH 42 45 ATOM 43 N LIG 1 -3.777 -1.146 -0.355 0.00 0.00 -0.302 N ATOM 44 H LIG 1 -3.963 -2.046 -0.790 0.00 0.00 +0.150 HD ATOM 45 C LIG 1 -2.649 -1.043 0.422 0.00 0.00 +0.239 C ATOM 46 O LIG 1 -2.491 -0.169 1.268 0.00 0.00 -0.273 OA BRANCH 43 47 ATOM 47 C LIG 1 -4.973 -0.320 -0.141 0.00 0.00 +0.164 C BRANCH 47 50 ATOM 48 C LIG 1 -7.858 -1.987 1.874 0.00 0.00 +0.164 C ATOM 49 N LIG 1 -6.976 -0.968 1.273 0.00 0.00 -0.286 N ATOM 50 C LIG 1 -6.023 -1.350 0.355 0.00 0.00 +0.237 C ATOM 51 O LIG 1 -6.015 -2.500 -0.102 0.00 0.00 -0.274 OA ATOM 52 C LIG 1 -6.950 0.234 2.095 0.00 0.00 +0.140 C ATOM 53 C LIG 1 -8.200 0.124 2.968 0.00 0.00 +0.134 C ATOM 54 C LIG 1 -8.303 -1.378 3.206 0.00 0.00 +0.065 C BRANCH 48 57 ATOM 55 N LIG 1 -9.311 -1.505 -0.050 0.00 0.00 -0.310 N ATOM 56 H LIG 1 -8.649 -0.761 -0.214 0.00 0.00 +0.149 HD ATOM 57 C LIG 1 -9.086 -2.345 1.013 0.00 0.00 +0.234 C ATOM 58 O LIG 1 -9.847 -3.262 1.317 0.00 0.00 -0.274 OA BRANCH 55 59 ATOM 59 C LIG 1 -10.411 -1.677 -0.965 0.00 0.00 +0.139 C BRANCH 59 63 ATOM 60 C LIG 1 -13.714 0.931 0.018 0.00 0.00 -0.010 A ATOM 61 C LIG 1 -13.584 -0.318 0.637 0.00 0.00 +0.009 A ATOM 62 C LIG 1 -12.508 -1.151 0.326 0.00 0.00 +0.006 A ATOM 63 C LIG 1 -11.550 -0.756 -0.617 0.00 0.00 -0.030 A ATOM 64 C LIG 1 -11.664 0.507 -1.212 0.00 0.00 +0.006 A ATOM 65 C LIG 1 -12.738 1.344 -0.896 0.00 0.00 +0.009 A BRANCH 60 68 ATOM 66 C LIG 1 -13.747 3.687 1.690 0.00 0.00 +0.067 C ATOM 67 C LIG 1 -14.889 2.996 1.034 0.00 0.00 +0.053 A ATOM 68 C LIG 1 -14.843 1.803 0.328 0.00 0.00 +0.042 A ATOM 69 S LIG 1 -16.417 1.401 -0.234 0.00 0.00 -0.075 S ATOM 70 C LIG 1 -17.023 2.829 0.486 0.00 0.00 +0.156 A ATOM 71 N LIG 1 -16.147 3.577 1.121 0.00 0.00 -0.252 NA ENDBRANCH 60 68 ENDBRANCH 59 63 ENDBRANCH 55 59 ENDBRANCH 48 57 BRANCH 53 72 ATOM 72 O LIG 1 -8.050 0.835 4.184 0.00 0.00 -0.390 OA ATOM 73 H LIG 1 -8.835 0.660 4.729 0.00 0.00 +0.210 HD ENDBRANCH 53 72 ENDBRANCH 47 50 BRANCH 47 74 ATOM 74 C LIG 1 -5.373 0.426 -1.456 0.00 0.00 -0.011 C ATOM 75 C LIG 1 -5.802 -0.542 -2.574 0.00 0.00 +0.013 C ATOM 76 C LIG 1 -6.524 1.415 -1.208 0.00 0.00 +0.013 C ATOM 77 C LIG 1 -4.169 1.249 -1.968 0.00 0.00 +0.013 C ENDBRANCH 47 74 ENDBRANCH 43 47 ENDBRANCH 42 45 ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 1 40 TORSDOF 23