REMARK Name = BDB064267 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.343 0.432 -0.462 0.00 0.00 -0.303 N ATOM 2 H LIG 1 0.496 1.425 -0.597 0.00 0.00 +0.150 HD ATOM 3 C LIG 1 -0.921 -0.104 -0.384 0.00 0.00 +0.244 C ATOM 4 O LIG 1 -1.125 -1.261 -0.035 0.00 0.00 -0.270 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -2.064 0.801 -0.701 0.00 0.00 +0.037 A ATOM 6 C LIG 1 -3.333 0.454 -0.206 0.00 0.00 +0.024 A ATOM 7 C LIG 1 -4.463 1.261 -0.443 0.00 0.00 +0.018 A ATOM 8 C LIG 1 -4.274 2.424 -1.205 0.00 0.00 +0.131 A ATOM 9 F LIG 1 -5.303 3.250 -1.448 0.00 0.00 -0.205 F ATOM 10 C LIG 1 -3.025 2.769 -1.721 0.00 0.00 +0.040 A ATOM 11 C LIG 1 -1.917 1.958 -1.474 0.00 0.00 +0.016 A BRANCH 7 12 ATOM 12 C LIG 1 -5.784 0.885 0.096 0.00 0.00 -0.013 A ATOM 13 C LIG 1 -6.923 0.850 -0.729 0.00 0.00 +0.033 A ATOM 14 C LIG 1 -8.168 0.482 -0.213 0.00 0.00 +0.055 A ATOM 15 C LIG 1 -8.310 0.142 1.151 0.00 0.00 +0.051 A ATOM 16 C LIG 1 -7.180 0.169 1.972 0.00 0.00 +0.025 A ATOM 17 C LIG 1 -5.936 0.537 1.450 0.00 0.00 +0.010 A BRANCH 15 18 ATOM 18 N LIG 1 -9.599 -0.221 1.621 0.00 0.00 -0.326 N ATOM 19 C LIG 1 -9.675 -1.631 2.057 0.00 0.00 +0.123 C ATOM 20 C LIG 1 -11.163 -2.047 2.338 0.00 0.00 +0.071 C ATOM 21 C LIG 1 -11.700 -2.916 1.191 0.00 0.00 +0.026 C ATOM 22 N LIG 1 -12.076 -0.938 2.770 0.00 0.00 -0.297 NA ATOM 23 C LIG 1 -12.851 -0.356 1.671 0.00 0.00 +0.105 C ATOM 24 C LIG 1 -11.263 0.083 3.488 0.00 0.00 +0.071 C ATOM 25 C LIG 1 -12.110 1.159 4.176 0.00 0.00 +0.026 C ATOM 26 C LIG 1 -10.143 0.735 2.619 0.00 0.00 +0.123 C ENDBRANCH 15 18 BRANCH 14 27 ATOM 27 N LIG 1 -9.353 0.401 -0.971 0.00 0.00 -0.280 N ATOM 28 H LIG 1 -10.137 0.095 -0.397 0.00 0.00 +0.155 HD ATOM 29 C LIG 1 -9.537 0.649 -2.305 0.00 0.00 +0.250 C ATOM 30 O LIG 1 -8.720 1.034 -3.129 0.00 0.00 -0.270 OA BRANCH 29 31 ATOM 31 C LIG 1 -10.950 0.414 -2.710 0.00 0.00 +0.065 A ATOM 32 C LIG 1 -11.487 -0.911 -2.993 0.00 0.00 +0.073 A ATOM 33 C LIG 1 -12.790 -1.034 -3.316 0.00 0.00 +0.083 A ATOM 34 C LIG 1 -13.669 0.161 -3.388 0.00 0.00 +0.249 A ATOM 35 O LIG 1 -14.856 0.059 -3.667 0.00 0.00 -0.268 OA ATOM 36 N LIG 1 -13.063 1.364 -3.120 0.00 0.00 -0.328 N ATOM 37 H LIG 1 -13.659 2.182 -3.184 0.00 0.00 +0.168 HD ATOM 38 C LIG 1 -11.737 1.498 -2.791 0.00 0.00 +0.099 A BRANCH 32 39 ATOM 39 C LIG 1 -10.562 -2.087 -2.937 0.00 0.00 +0.418 C ATOM 40 F LIG 1 -11.185 -3.243 -3.293 0.00 0.00 -0.166 F ATOM 41 F LIG 1 -10.083 -2.291 -1.684 0.00 0.00 -0.166 F ATOM 42 F LIG 1 -9.498 -1.954 -3.763 0.00 0.00 -0.166 F ENDBRANCH 32 39 ENDBRANCH 29 31 ENDBRANCH 14 27 ENDBRANCH 7 12 ENDBRANCH 3 5 BRANCH 1 43 ATOM 43 C LIG 1 1.500 -0.348 -0.069 0.00 0.00 +0.200 C BRANCH 43 46 ATOM 44 N LIG 1 3.898 -0.128 0.295 0.00 0.00 -0.302 N ATOM 45 H LIG 1 3.878 -1.141 0.382 0.00 0.00 +0.150 HD ATOM 46 C LIG 1 2.762 0.510 -0.146 0.00 0.00 +0.231 C ATOM 47 O LIG 1 2.752 1.673 -0.547 0.00 0.00 -0.274 OA BRANCH 44 48 ATOM 48 C LIG 1 5.236 0.469 0.180 0.00 0.00 +0.164 C BRANCH 48 51 ATOM 49 C LIG 1 7.730 -1.027 -2.428 0.00 0.00 +0.164 C ATOM 50 N LIG 1 7.056 -0.078 -1.514 0.00 0.00 -0.286 N ATOM 51 C LIG 1 6.021 -0.528 -0.718 0.00 0.00 +0.237 C ATOM 52 O LIG 1 5.745 -1.734 -0.677 0.00 0.00 -0.274 OA ATOM 53 C LIG 1 7.277 1.302 -1.949 0.00 0.00 +0.140 C ATOM 54 C LIG 1 7.762 1.172 -3.393 0.00 0.00 +0.134 C ATOM 55 C LIG 1 8.530 -0.139 -3.388 0.00 0.00 +0.065 C BRANCH 49 58 ATOM 56 N LIG 1 9.079 -1.681 -0.480 0.00 0.00 -0.310 N ATOM 57 H LIG 1 8.714 -0.826 -0.091 0.00 0.00 +0.149 HD ATOM 58 C LIG 1 8.692 -2.024 -1.754 0.00 0.00 +0.234 C ATOM 59 O LIG 1 9.168 -2.978 -2.367 0.00 0.00 -0.274 OA BRANCH 56 60 ATOM 60 C LIG 1 10.094 -2.399 0.250 0.00 0.00 +0.139 C BRANCH 60 64 ATOM 61 C LIG 1 13.783 -0.135 0.156 0.00 0.00 -0.010 A ATOM 62 C LIG 1 12.910 -0.026 1.247 0.00 0.00 +0.009 A ATOM 63 C LIG 1 11.720 -0.761 1.285 0.00 0.00 +0.006 A ATOM 64 C LIG 1 11.388 -1.627 0.236 0.00 0.00 -0.030 A ATOM 65 C LIG 1 12.258 -1.733 -0.858 0.00 0.00 +0.006 A ATOM 66 C LIG 1 13.446 -0.997 -0.896 0.00 0.00 +0.009 A BRANCH 61 69 ATOM 67 C LIG 1 16.245 -0.166 2.254 0.00 0.00 +0.067 C ATOM 68 C LIG 1 16.091 0.654 1.022 0.00 0.00 +0.053 A ATOM 69 C LIG 1 15.027 0.634 0.129 0.00 0.00 +0.042 A ATOM 70 S LIG 1 15.327 1.748 -1.148 0.00 0.00 -0.075 S ATOM 71 C LIG 1 16.817 2.164 -0.419 0.00 0.00 +0.156 A ATOM 72 N LIG 1 17.109 1.542 0.701 0.00 0.00 -0.252 NA ENDBRANCH 61 69 ENDBRANCH 60 64 ENDBRANCH 56 60 ENDBRANCH 49 58 BRANCH 54 73 ATOM 73 O LIG 1 6.660 1.096 -4.294 0.00 0.00 -0.390 OA ATOM 74 H LIG 1 6.030 0.427 -3.971 0.00 0.00 +0.210 HD ENDBRANCH 54 73 ENDBRANCH 48 51 BRANCH 48 75 ATOM 75 C LIG 1 5.870 0.713 1.587 0.00 0.00 -0.011 C ATOM 76 C LIG 1 6.121 -0.603 2.348 0.00 0.00 +0.013 C ATOM 77 C LIG 1 4.922 1.590 2.437 0.00 0.00 +0.013 C ATOM 78 C LIG 1 7.204 1.473 1.470 0.00 0.00 +0.013 C ENDBRANCH 48 75 ENDBRANCH 44 48 ENDBRANCH 43 46 ENDBRANCH 1 43 TORSDOF 16