REMARK Name = BDB006045 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.197 2.554 -1.445 0.00 0.00 +0.002 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.142 2.346 -0.252 0.00 0.00 +0.002 C BRANCH 2 3 ATOM 3 C LIG 1 -0.987 1.007 0.476 0.00 0.00 +0.019 C BRANCH 3 4 ATOM 4 C LIG 1 -1.566 -0.176 -0.293 0.00 0.00 +0.106 C BRANCH 4 5 ATOM 5 N LIG 1 -3.015 -0.208 -0.174 0.00 0.00 -0.299 N ATOM 6 H LIG 1 -3.339 -0.228 0.777 0.00 0.00 +0.150 HD ATOM 7 C LIG 1 -3.776 -0.924 -1.062 0.00 0.00 +0.302 C ATOM 8 N LIG 1 -5.151 -0.921 -0.815 0.00 0.00 -0.283 N ATOM 9 C LIG 1 -5.942 -1.846 -1.646 0.00 0.00 +0.141 C ATOM 10 C LIG 1 -7.459 -1.652 -1.764 0.00 0.00 +0.176 C ATOM 11 C LIG 1 -8.409 -1.608 -0.530 0.00 0.00 +0.238 C ATOM 12 O LIG 1 -9.512 -1.050 -0.630 0.00 0.00 -0.273 OA ATOM 13 N LIG 1 -8.103 -2.208 0.668 0.00 0.00 -0.285 N ATOM 14 C LIG 1 -6.798 -2.591 1.203 0.00 0.00 +0.078 C ATOM 15 C LIG 1 -7.112 -3.364 2.502 0.00 0.00 +0.025 C ATOM 16 C LIG 1 -8.598 -3.691 2.399 0.00 0.00 +0.034 C ATOM 17 C LIG 1 -5.901 -1.380 1.514 0.00 0.00 +0.041 C ATOM 18 C LIG 1 -9.159 -2.486 1.651 0.00 0.00 +0.162 C ATOM 19 C LIG 1 -5.758 -0.359 0.387 0.00 0.00 +0.111 C ATOM 20 O LIG 1 -3.277 -1.514 -2.016 0.00 0.00 -0.253 OA BRANCH 18 21 ATOM 21 C LIG 1 -9.443 -1.292 2.598 0.00 0.00 +0.234 C ATOM 22 N LIG 1 -9.559 -0.069 1.964 0.00 0.00 -0.310 N ATOM 23 H LIG 1 -9.756 -0.115 0.961 0.00 0.00 +0.149 HD ATOM 24 O LIG 1 -9.642 -1.430 3.803 0.00 0.00 -0.274 OA BRANCH 22 25 ATOM 25 C LIG 1 -10.023 1.119 2.685 0.00 0.00 +0.082 C ATOM 26 C LIG 1 -11.567 1.147 2.783 0.00 0.00 +0.058 C ATOM 27 C LIG 1 -11.931 1.959 1.575 0.00 0.00 -0.042 A ATOM 28 C LIG 1 -10.830 2.682 1.107 0.00 0.00 -0.042 A ATOM 29 C LIG 1 -10.950 3.553 0.036 0.00 0.00 +0.004 A ATOM 30 C LIG 1 -12.198 3.676 -0.579 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -13.301 2.941 -0.116 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -13.174 2.079 0.975 0.00 0.00 +0.004 A ATOM 33 C LIG 1 -9.618 2.414 1.948 0.00 0.00 +0.058 C ENDBRANCH 22 25 ENDBRANCH 18 21 BRANCH 10 34 ATOM 34 N LIG 1 -7.736 -0.457 -2.580 0.00 0.00 -0.301 N ATOM 35 H LIG 1 -7.718 0.434 -2.105 0.00 0.00 +0.150 HD ATOM 36 C LIG 1 -8.368 -0.540 -3.801 0.00 0.00 +0.230 C ATOM 37 O LIG 1 -8.691 -1.618 -4.304 0.00 0.00 -0.274 OA BRANCH 36 38 ATOM 38 C LIG 1 -8.713 0.798 -4.497 0.00 0.00 +0.137 C ATOM 39 C LIG 1 -7.859 1.998 -4.093 0.00 0.00 +0.034 C BRANCH 38 40 ATOM 40 N LIG 1 -10.165 1.073 -4.437 0.00 0.00 -0.309 NA ATOM 41 H LIG 1 -10.640 0.269 -4.855 0.00 0.00 +0.122 HD ATOM 42 C LIG 1 -10.690 1.255 -3.090 0.00 0.00 +0.101 C ENDBRANCH 38 40 ENDBRANCH 36 38 ENDBRANCH 10 34 ENDBRANCH 4 5 ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 43 ATOM 43 C LIG 1 1.285 2.603 -1.049 0.00 0.00 +0.019 C BRANCH 43 44 ATOM 44 C LIG 1 2.049 1.330 -1.419 0.00 0.00 +0.106 C BRANCH 44 56 ATOM 45 C LIG 1 6.718 0.428 -0.378 0.00 0.00 +0.176 C ATOM 46 C LIG 1 7.183 -0.816 0.397 0.00 0.00 +0.238 C ATOM 47 O LIG 1 7.149 -1.947 -0.096 0.00 0.00 -0.273 OA ATOM 48 N LIG 1 7.764 -0.565 1.635 0.00 0.00 -0.285 N ATOM 49 C LIG 1 6.959 -0.809 2.833 0.00 0.00 +0.078 C ATOM 50 C LIG 1 7.541 -2.101 3.406 0.00 0.00 +0.025 C ATOM 51 C LIG 1 9.029 -1.868 3.204 0.00 0.00 +0.034 C ATOM 52 C LIG 1 5.435 -0.864 2.691 0.00 0.00 +0.041 C ATOM 53 C LIG 1 4.817 0.522 2.505 0.00 0.00 +0.111 C ATOM 54 N LIG 1 4.709 0.942 1.109 0.00 0.00 -0.283 N ATOM 55 C LIG 1 3.479 0.766 0.494 0.00 0.00 +0.302 C ATOM 56 N LIG 1 3.344 1.291 -0.762 0.00 0.00 -0.299 N ATOM 57 H LIG 1 4.012 1.986 -1.057 0.00 0.00 +0.150 HD ATOM 58 O LIG 1 2.549 0.183 1.050 0.00 0.00 -0.253 OA ATOM 59 C LIG 1 9.085 -1.203 1.825 0.00 0.00 +0.162 C ATOM 60 C LIG 1 5.939 1.448 0.472 0.00 0.00 +0.141 C BRANCH 45 62 ATOM 61 C LIG 1 5.755 0.723 -2.654 0.00 0.00 +0.230 C ATOM 62 N LIG 1 6.003 -0.063 -1.559 0.00 0.00 -0.301 N ATOM 63 H LIG 1 5.883 -1.071 -1.608 0.00 0.00 +0.150 HD ATOM 64 O LIG 1 5.935 1.942 -2.623 0.00 0.00 -0.274 OA BRANCH 61 65 ATOM 65 C LIG 1 5.132 0.004 -3.881 0.00 0.00 +0.137 C ATOM 66 C LIG 1 5.761 -1.356 -4.187 0.00 0.00 +0.034 C BRANCH 65 68 ATOM 67 C LIG 1 6.443 1.071 -5.682 0.00 0.00 +0.101 C ATOM 68 N LIG 1 5.132 0.912 -5.058 0.00 0.00 -0.309 NA ATOM 69 H LIG 1 4.843 1.834 -4.715 0.00 0.00 +0.122 HD ENDBRANCH 65 68 ENDBRANCH 61 65 ENDBRANCH 45 62 BRANCH 59 70 ATOM 70 C LIG 1 10.188 -0.132 1.688 0.00 0.00 +0.234 C ATOM 71 N LIG 1 11.414 -0.494 2.211 0.00 0.00 -0.310 N ATOM 72 H LIG 1 11.585 -1.475 2.403 0.00 0.00 +0.149 HD ATOM 73 O LIG 1 10.006 0.939 1.110 0.00 0.00 -0.274 OA BRANCH 71 74 ATOM 74 C LIG 1 12.601 0.351 2.028 0.00 0.00 +0.082 C ATOM 75 C LIG 1 13.631 0.098 3.152 0.00 0.00 +0.058 C ATOM 76 C LIG 1 14.463 -0.996 2.554 0.00 0.00 -0.042 A ATOM 77 C LIG 1 14.287 -1.052 1.166 0.00 0.00 -0.042 A ATOM 78 C LIG 1 14.990 -1.961 0.396 0.00 0.00 +0.004 A ATOM 79 C LIG 1 15.872 -2.832 1.040 0.00 0.00 +0.000 A ATOM 80 C LIG 1 16.049 -2.774 2.433 0.00 0.00 +0.000 A ATOM 81 C LIG 1 15.346 -1.844 3.202 0.00 0.00 +0.004 A ATOM 82 C LIG 1 13.324 0.004 0.705 0.00 0.00 +0.058 C ENDBRANCH 71 74 ENDBRANCH 59 70 ENDBRANCH 44 56 ENDBRANCH 43 44 ENDBRANCH 1 43 TORSDOF 17