REMARK Name = BDB013800 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.768 -1.527 -1.812 0.00 0.00 +0.063 C ATOM 2 C LIG 1 0.986 -2.457 -3.019 0.00 0.00 +0.019 C ATOM 3 C LIG 1 0.960 -3.030 -1.643 0.00 0.00 +0.019 C ENDROOT BRANCH 1 6 ATOM 4 N LIG 1 -1.169 -0.449 -2.801 0.00 0.00 -0.310 N ATOM 5 H LIG 1 -0.628 -0.477 -3.653 0.00 0.00 +0.149 HD ATOM 6 C LIG 1 -0.625 -0.988 -1.659 0.00 0.00 +0.221 C ATOM 7 O LIG 1 -1.187 -1.010 -0.575 0.00 0.00 -0.275 OA BRANCH 4 12 ATOM 8 C LIG 1 -4.668 2.651 -1.428 0.00 0.00 +0.237 C ATOM 9 N LIG 1 -4.058 1.405 -1.528 0.00 0.00 -0.287 N ATOM 10 C LIG 1 -4.760 0.216 -2.041 0.00 0.00 +0.164 C ATOM 11 C LIG 1 -3.642 -0.744 -2.485 0.00 0.00 +0.055 C ATOM 12 C LIG 1 -2.480 0.177 -2.837 0.00 0.00 +0.092 C ATOM 13 C LIG 1 -2.649 1.365 -1.889 0.00 0.00 +0.131 C ATOM 14 O LIG 1 -4.128 3.675 -1.869 0.00 0.00 -0.274 OA BRANCH 10 15 ATOM 15 C LIG 1 -5.673 -0.556 -1.076 0.00 0.00 +0.234 C ATOM 16 N LIG 1 -5.208 -0.652 0.215 0.00 0.00 -0.307 N ATOM 17 H LIG 1 -4.326 -0.188 0.437 0.00 0.00 +0.149 HD ATOM 18 O LIG 1 -6.666 -1.156 -1.495 0.00 0.00 -0.274 OA BRANCH 16 19 ATOM 19 C LIG 1 -5.667 -1.707 1.110 0.00 0.00 +0.103 C ATOM 20 C LIG 1 -4.900 -2.978 0.787 0.00 0.00 -0.024 A ATOM 21 C LIG 1 -3.618 -3.165 1.336 0.00 0.00 -0.042 A ATOM 22 C LIG 1 -2.854 -4.274 0.964 0.00 0.00 +0.004 A ATOM 23 C LIG 1 -3.372 -5.211 0.062 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -4.650 -5.037 -0.474 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -3.090 -2.132 2.296 0.00 0.00 +0.035 C ATOM 26 C LIG 1 -4.194 -1.718 3.261 0.00 0.00 +0.007 C ATOM 27 C LIG 1 -5.408 -3.919 -0.120 0.00 0.00 +0.006 A ATOM 28 C LIG 1 -5.508 -1.288 2.584 0.00 0.00 +0.027 C ENDBRANCH 16 19 ENDBRANCH 10 15 BRANCH 8 29 ATOM 29 C LIG 1 -5.927 2.748 -0.532 0.00 0.00 +0.164 C BRANCH 29 31 ATOM 30 C LIG 1 -4.667 3.186 1.568 0.00 0.00 +0.230 C ATOM 31 N LIG 1 -5.480 3.648 0.548 0.00 0.00 -0.302 N ATOM 32 H LIG 1 -5.309 4.606 0.266 0.00 0.00 +0.150 HD ATOM 33 O LIG 1 -4.478 1.992 1.800 0.00 0.00 -0.274 OA BRANCH 30 34 ATOM 34 C LIG 1 -4.035 4.316 2.421 0.00 0.00 +0.137 C ATOM 35 C LIG 1 -2.640 3.883 2.877 0.00 0.00 +0.034 C BRANCH 34 37 ATOM 36 C LIG 1 -4.575 5.753 4.325 0.00 0.00 +0.101 C ATOM 37 N LIG 1 -4.957 4.590 3.540 0.00 0.00 -0.309 NA ATOM 38 H LIG 1 -5.004 3.755 4.131 0.00 0.00 +0.122 HD ENDBRANCH 34 37 ENDBRANCH 30 34 ENDBRANCH 29 31 BRANCH 29 39 ATOM 39 C LIG 1 -7.207 3.283 -1.251 0.00 0.00 -0.011 C ATOM 40 C LIG 1 -7.613 2.349 -2.406 0.00 0.00 +0.013 C ATOM 41 C LIG 1 -7.055 4.706 -1.827 0.00 0.00 +0.013 C ATOM 42 C LIG 1 -8.367 3.301 -0.232 0.00 0.00 +0.013 C ENDBRANCH 29 39 ENDBRANCH 8 29 ENDBRANCH 4 12 ENDBRANCH 1 6 BRANCH 1 43 ATOM 43 C LIG 1 1.922 -0.596 -1.445 0.00 0.00 +0.124 C BRANCH 43 44 ATOM 44 N LIG 1 2.162 -0.393 0.001 0.00 0.00 -0.292 N ATOM 45 C LIG 1 3.458 -0.602 0.503 0.00 0.00 +0.237 C ATOM 46 O LIG 1 4.037 0.214 1.221 0.00 0.00 -0.274 OA BRANCH 45 47 ATOM 47 C LIG 1 4.082 -2.002 0.244 0.00 0.00 +0.167 C ATOM 48 N LIG 1 5.555 -2.002 0.498 0.00 0.00 -0.284 N ATOM 49 C LIG 1 6.485 -1.248 -0.203 0.00 0.00 +0.237 C ATOM 50 O LIG 1 7.637 -1.094 0.220 0.00 0.00 -0.274 OA ATOM 51 C LIG 1 6.046 -2.810 1.615 0.00 0.00 +0.144 C ATOM 52 C LIG 1 5.421 -4.187 1.575 0.00 0.00 -0.027 A ATOM 53 C LIG 1 4.035 -4.267 1.351 0.00 0.00 -0.040 A ATOM 54 C LIG 1 3.390 -5.507 1.327 0.00 0.00 +0.004 A ATOM 55 C LIG 1 4.131 -6.674 1.517 0.00 0.00 +0.000 A ATOM 56 C LIG 1 5.509 -6.601 1.734 0.00 0.00 +0.000 A ATOM 57 C LIG 1 6.154 -5.358 1.768 0.00 0.00 +0.005 A ATOM 58 C LIG 1 3.310 -2.963 1.194 0.00 0.00 +0.067 C BRANCH 49 59 ATOM 59 C LIG 1 6.073 -0.557 -1.526 0.00 0.00 +0.164 C BRANCH 59 60 ATOM 60 N LIG 1 6.446 0.846 -1.352 0.00 0.00 -0.302 N ATOM 61 H LIG 1 7.284 1.003 -0.797 0.00 0.00 +0.150 HD ATOM 62 C LIG 1 5.526 1.866 -1.455 0.00 0.00 +0.230 C ATOM 63 O LIG 1 4.397 1.702 -1.912 0.00 0.00 -0.274 OA BRANCH 62 64 ATOM 64 C LIG 1 6.049 3.229 -0.952 0.00 0.00 +0.137 C ATOM 65 C LIG 1 5.998 3.260 0.574 0.00 0.00 +0.034 C BRANCH 64 66 ATOM 66 N LIG 1 5.227 4.335 -1.479 0.00 0.00 -0.309 NA ATOM 67 H LIG 1 4.249 4.036 -1.427 0.00 0.00 +0.122 HD ATOM 68 C LIG 1 5.540 4.617 -2.878 0.00 0.00 +0.101 C ENDBRANCH 64 66 ENDBRANCH 62 64 ENDBRANCH 59 60 BRANCH 59 69 ATOM 69 C LIG 1 6.722 -1.204 -2.789 0.00 0.00 -0.011 C ATOM 70 C LIG 1 8.263 -1.171 -2.763 0.00 0.00 +0.013 C ATOM 71 C LIG 1 6.250 -0.450 -4.053 0.00 0.00 +0.013 C ATOM 72 C LIG 1 6.260 -2.671 -2.917 0.00 0.00 +0.013 C ENDBRANCH 59 69 ENDBRANCH 49 59 ENDBRANCH 45 47 BRANCH 44 73 ATOM 73 C LIG 1 1.339 0.638 0.686 0.00 0.00 +0.106 C ATOM 74 C LIG 1 1.759 2.073 0.328 0.00 0.00 +0.033 C BRANCH 73 75 ATOM 75 C LIG 1 1.202 0.361 2.185 0.00 0.00 +0.011 A ATOM 76 C LIG 1 0.596 -0.825 2.620 0.00 0.00 +0.163 A ATOM 77 F LIG 1 0.159 -1.725 1.728 0.00 0.00 -0.202 F ATOM 78 C LIG 1 0.465 -1.115 3.978 0.00 0.00 +0.159 A ATOM 79 F LIG 1 -0.102 -2.267 4.362 0.00 0.00 -0.202 F ATOM 80 C LIG 1 0.930 -0.233 4.943 0.00 0.00 +0.041 A ATOM 81 C LIG 1 1.544 0.948 4.540 0.00 0.00 +0.003 A ATOM 82 C LIG 1 1.680 1.240 3.175 0.00 0.00 +0.008 A ENDBRANCH 73 75 ENDBRANCH 44 73 ENDBRANCH 43 44 ENDBRANCH 1 43 TORSDOF 19