REMARK Name = BDB013764 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.915 1.406 -0.459 0.00 0.00 +0.037 A ATOM 2 C LIG 1 0.358 1.950 -0.252 0.00 0.00 +0.013 A ATOM 3 C LIG 1 1.421 1.142 0.157 0.00 0.00 +0.006 A ATOM 4 C LIG 1 1.244 -0.232 0.354 0.00 0.00 -0.030 A ATOM 5 C LIG 1 -0.037 -0.771 0.170 0.00 0.00 +0.006 A ATOM 6 C LIG 1 -1.107 0.036 -0.240 0.00 0.00 +0.013 A ENDROOT BRANCH 1 9 ATOM 7 N LIG 1 -3.277 1.850 -0.970 0.00 0.00 -0.307 N ATOM 8 H LIG 1 -3.497 1.011 -0.435 0.00 0.00 +0.149 HD ATOM 9 C LIG 1 -1.987 2.331 -0.942 0.00 0.00 +0.244 C ATOM 10 O LIG 1 -1.706 3.470 -1.302 0.00 0.00 -0.270 OA BRANCH 7 15 ATOM 11 C LIG 1 -7.201 2.031 1.027 0.00 0.00 +0.237 C ATOM 12 N LIG 1 -6.202 2.068 0.080 0.00 0.00 -0.287 N ATOM 13 C LIG 1 -6.287 1.220 -1.107 0.00 0.00 +0.164 C ATOM 14 C LIG 1 -5.439 1.941 -2.158 0.00 0.00 +0.055 C ATOM 15 C LIG 1 -4.403 2.709 -1.329 0.00 0.00 +0.093 C ATOM 16 C LIG 1 -5.210 3.127 -0.092 0.00 0.00 +0.131 C ATOM 17 O LIG 1 -8.182 1.288 0.883 0.00 0.00 -0.274 OA BRANCH 13 18 ATOM 18 C LIG 1 -5.681 -0.173 -0.836 0.00 0.00 +0.234 C ATOM 19 N LIG 1 -6.202 -1.183 -1.615 0.00 0.00 -0.307 N ATOM 20 H LIG 1 -6.903 -0.964 -2.313 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 -4.732 -0.348 -0.068 0.00 0.00 -0.274 OA BRANCH 19 22 ATOM 22 C LIG 1 -5.563 -2.488 -1.686 0.00 0.00 +0.103 C ATOM 23 C LIG 1 -6.546 -3.615 -1.951 0.00 0.00 -0.024 A ATOM 24 C LIG 1 -6.018 -4.849 -2.387 0.00 0.00 -0.042 A ATOM 25 C LIG 1 -6.872 -5.933 -2.619 0.00 0.00 +0.004 A ATOM 26 C LIG 1 -8.248 -5.799 -2.426 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -8.772 -4.590 -1.975 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -4.523 -5.011 -2.491 0.00 0.00 +0.035 C ATOM 29 C LIG 1 -3.832 -3.792 -3.098 0.00 0.00 +0.007 C ATOM 30 C LIG 1 -7.929 -3.507 -1.725 0.00 0.00 +0.006 A ATOM 31 C LIG 1 -4.508 -2.450 -2.807 0.00 0.00 +0.027 C ENDBRANCH 19 22 ENDBRANCH 13 18 BRANCH 11 32 ATOM 32 C LIG 1 -7.075 2.939 2.274 0.00 0.00 +0.164 C BRANCH 32 34 ATOM 33 C LIG 1 -8.738 4.711 1.824 0.00 0.00 +0.230 C ATOM 34 N LIG 1 -8.410 3.523 2.455 0.00 0.00 -0.302 N ATOM 35 H LIG 1 -9.156 2.844 2.561 0.00 0.00 +0.150 HD ATOM 36 O LIG 1 -7.878 5.426 1.306 0.00 0.00 -0.274 OA BRANCH 33 37 ATOM 37 C LIG 1 -10.238 5.105 1.900 0.00 0.00 +0.137 C ATOM 38 C LIG 1 -11.166 4.018 1.357 0.00 0.00 +0.034 C BRANCH 37 40 ATOM 39 C LIG 1 -10.482 6.402 -0.195 0.00 0.00 +0.101 C ATOM 40 N LIG 1 -10.460 6.430 1.267 0.00 0.00 -0.309 NA ATOM 41 H LIG 1 -9.672 7.026 1.547 0.00 0.00 +0.122 HD ENDBRANCH 37 40 ENDBRANCH 33 37 ENDBRANCH 32 34 BRANCH 32 42 ATOM 42 C LIG 1 -6.583 2.171 3.543 0.00 0.00 -0.011 C ATOM 43 C LIG 1 -5.180 1.575 3.302 0.00 0.00 +0.013 C ATOM 44 C LIG 1 -6.479 3.159 4.726 0.00 0.00 +0.013 C ATOM 45 C LIG 1 -7.532 1.030 3.964 0.00 0.00 +0.013 C ENDBRANCH 32 42 ENDBRANCH 11 32 ENDBRANCH 7 15 ENDBRANCH 1 9 BRANCH 4 46 ATOM 46 C LIG 1 2.405 -1.115 0.761 0.00 0.00 +0.143 C BRANCH 46 47 ATOM 47 N LIG 1 3.467 -1.234 -0.258 0.00 0.00 -0.289 N ATOM 48 C LIG 1 4.555 -0.353 -0.125 0.00 0.00 +0.237 C ATOM 49 O LIG 1 4.575 0.471 0.790 0.00 0.00 -0.274 OA BRANCH 48 50 ATOM 50 C LIG 1 5.728 -0.411 -1.142 0.00 0.00 +0.167 C ATOM 51 N LIG 1 6.567 0.798 -1.377 0.00 0.00 -0.284 N ATOM 52 C LIG 1 7.403 1.454 -0.469 0.00 0.00 +0.237 C ATOM 53 O LIG 1 8.231 2.286 -0.875 0.00 0.00 -0.274 OA ATOM 54 C LIG 1 7.082 0.793 -2.748 0.00 0.00 +0.144 C ATOM 55 C LIG 1 7.826 -0.509 -3.022 0.00 0.00 -0.027 A ATOM 56 C LIG 1 7.604 -1.663 -2.226 0.00 0.00 -0.040 A ATOM 57 C LIG 1 8.296 -2.847 -2.512 0.00 0.00 +0.004 A ATOM 58 C LIG 1 9.174 -2.902 -3.591 0.00 0.00 +0.000 A ATOM 59 C LIG 1 9.377 -1.779 -4.389 0.00 0.00 +0.000 A ATOM 60 C LIG 1 8.708 -0.587 -4.108 0.00 0.00 +0.005 A ATOM 61 C LIG 1 6.649 -1.630 -1.040 0.00 0.00 +0.067 C BRANCH 52 62 ATOM 62 C LIG 1 7.438 1.089 1.036 0.00 0.00 +0.164 C BRANCH 62 63 ATOM 63 N LIG 1 8.793 0.540 1.205 0.00 0.00 -0.302 N ATOM 64 H LIG 1 9.537 1.050 0.740 0.00 0.00 +0.150 HD ATOM 65 C LIG 1 9.065 -0.676 1.778 0.00 0.00 +0.230 C ATOM 66 O LIG 1 8.199 -1.418 2.245 0.00 0.00 -0.274 OA BRANCH 65 67 ATOM 67 C LIG 1 10.561 -1.058 1.751 0.00 0.00 +0.137 C ATOM 68 C LIG 1 10.879 -1.683 0.395 0.00 0.00 +0.034 C BRANCH 67 69 ATOM 69 N LIG 1 10.878 -2.036 2.815 0.00 0.00 -0.309 NA ATOM 70 H LIG 1 10.137 -2.747 2.802 0.00 0.00 +0.122 HD ATOM 71 C LIG 1 10.895 -1.413 4.133 0.00 0.00 +0.101 C ENDBRANCH 67 69 ENDBRANCH 65 67 ENDBRANCH 62 63 BRANCH 62 72 ATOM 72 C LIG 1 7.216 2.315 1.992 0.00 0.00 -0.011 C ATOM 73 C LIG 1 5.992 3.159 1.578 0.00 0.00 +0.013 C ATOM 74 C LIG 1 8.431 3.270 2.062 0.00 0.00 +0.013 C ATOM 75 C LIG 1 6.961 1.783 3.418 0.00 0.00 +0.013 C ENDBRANCH 62 72 ENDBRANCH 52 62 ENDBRANCH 48 50 BRANCH 47 76 ATOM 76 C LIG 1 3.201 -2.049 -1.474 0.00 0.00 +0.106 C ATOM 77 C LIG 1 2.522 -1.210 -2.574 0.00 0.00 +0.033 C BRANCH 76 78 ATOM 78 C LIG 1 2.532 -3.387 -1.185 0.00 0.00 +0.011 A ATOM 79 C LIG 1 3.243 -4.359 -0.465 0.00 0.00 +0.163 A ATOM 80 F LIG 1 4.491 -4.098 -0.049 0.00 0.00 -0.202 F ATOM 81 C LIG 1 2.673 -5.592 -0.164 0.00 0.00 +0.159 A ATOM 82 F LIG 1 3.363 -6.500 0.539 0.00 0.00 -0.202 F ATOM 83 C LIG 1 1.385 -5.898 -0.584 0.00 0.00 +0.041 A ATOM 84 C LIG 1 0.663 -4.957 -1.315 0.00 0.00 +0.003 A ATOM 85 C LIG 1 1.230 -3.711 -1.613 0.00 0.00 +0.008 A ENDBRANCH 76 78 ENDBRANCH 47 76 ENDBRANCH 46 47 ENDBRANCH 4 46 TORSDOF 19