REMARK Name = BDB006021 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.557 -1.540 1.166 0.00 0.00 +0.075 C ATOM 2 C LIG 1 -0.653 -0.676 2.060 0.00 0.00 +0.024 C ATOM 3 C LIG 1 0.574 -1.466 2.492 0.00 0.00 +0.024 C ATOM 4 C LIG 1 1.456 -1.872 1.298 0.00 0.00 +0.075 C ATOM 5 C LIG 1 0.677 -1.939 -0.022 0.00 0.00 +0.024 C ATOM 6 C LIG 1 -0.757 -2.420 0.183 0.00 0.00 +0.024 C ENDROOT BRANCH 1 18 ATOM 7 C LIG 1 -6.394 2.286 0.380 0.00 0.00 +0.176 C ATOM 8 C LIG 1 -7.817 1.750 0.149 0.00 0.00 +0.238 C ATOM 9 O LIG 1 -8.748 2.084 0.898 0.00 0.00 -0.273 OA ATOM 10 N LIG 1 -8.010 0.862 -0.889 0.00 0.00 -0.285 N ATOM 11 C LIG 1 -7.059 0.492 -1.948 0.00 0.00 +0.078 C ATOM 12 C LIG 1 -7.934 -0.294 -2.944 0.00 0.00 +0.025 C ATOM 13 C LIG 1 -9.351 0.209 -2.698 0.00 0.00 +0.034 C ATOM 14 C LIG 1 -5.869 -0.383 -1.502 0.00 0.00 +0.041 C ATOM 15 C LIG 1 -4.615 0.393 -1.087 0.00 0.00 +0.111 C ATOM 16 N LIG 1 -4.475 0.580 0.361 0.00 0.00 -0.283 N ATOM 17 C LIG 1 -3.603 -0.181 1.142 0.00 0.00 +0.302 C ATOM 18 N LIG 1 -2.527 -0.707 0.464 0.00 0.00 -0.296 N ATOM 19 H LIG 1 -2.152 -0.086 -0.238 0.00 0.00 +0.151 HD ATOM 20 O LIG 1 -3.773 -0.368 2.345 0.00 0.00 -0.253 OA ATOM 21 C LIG 1 -9.370 0.404 -1.192 0.00 0.00 +0.162 C ATOM 22 C LIG 1 -5.595 1.188 1.106 0.00 0.00 +0.141 C BRANCH 7 24 ATOM 23 C LIG 1 -6.852 4.695 0.555 0.00 0.00 +0.230 C ATOM 24 N LIG 1 -6.512 3.511 1.186 0.00 0.00 -0.301 N ATOM 25 H LIG 1 -6.928 3.370 2.102 0.00 0.00 +0.150 HD ATOM 26 O LIG 1 -6.885 4.783 -0.669 0.00 0.00 -0.274 OA BRANCH 23 27 ATOM 27 C LIG 1 -7.253 5.819 1.538 0.00 0.00 +0.137 C ATOM 28 C LIG 1 -8.775 5.878 1.652 0.00 0.00 +0.034 C BRANCH 27 30 ATOM 29 C LIG 1 -7.043 7.701 -0.045 0.00 0.00 +0.101 C ATOM 30 N LIG 1 -6.612 7.114 1.216 0.00 0.00 -0.309 NA ATOM 31 H LIG 1 -6.828 7.771 1.966 0.00 0.00 +0.122 HD ENDBRANCH 27 30 ENDBRANCH 23 27 ENDBRANCH 7 24 BRANCH 21 32 ATOM 32 C LIG 1 -9.710 -0.919 -0.469 0.00 0.00 +0.234 C ATOM 33 N LIG 1 -11.042 -1.277 -0.538 0.00 0.00 -0.303 N ATOM 34 H LIG 1 -11.732 -0.582 -0.786 0.00 0.00 +0.150 HD ATOM 35 O LIG 1 -8.858 -1.619 0.074 0.00 0.00 -0.274 OA BRANCH 33 36 ATOM 36 C LIG 1 -11.536 -2.487 0.106 0.00 0.00 +0.134 C BRANCH 36 37 ATOM 37 C LIG 1 -11.378 -3.737 -0.758 0.00 0.00 -0.023 A ATOM 38 C LIG 1 -11.449 -5.001 -0.146 0.00 0.00 +0.006 A ATOM 39 C LIG 1 -11.348 -6.171 -0.903 0.00 0.00 +0.000 A ATOM 40 C LIG 1 -11.177 -6.096 -2.283 0.00 0.00 +0.000 A ATOM 41 C LIG 1 -11.094 -4.854 -2.906 0.00 0.00 +0.000 A ATOM 42 C LIG 1 -11.205 -3.681 -2.154 0.00 0.00 +0.006 A ENDBRANCH 36 37 BRANCH 36 43 ATOM 43 C LIG 1 -12.970 -2.248 0.575 0.00 0.00 -0.023 A ATOM 44 C LIG 1 -14.055 -2.380 -0.306 0.00 0.00 +0.006 A ATOM 45 C LIG 1 -15.355 -2.121 0.132 0.00 0.00 +0.000 A ATOM 46 C LIG 1 -15.584 -1.720 1.452 0.00 0.00 +0.000 A ATOM 47 C LIG 1 -14.510 -1.549 2.323 0.00 0.00 +0.000 A ATOM 48 C LIG 1 -13.211 -1.804 1.884 0.00 0.00 +0.006 A ENDBRANCH 36 43 ENDBRANCH 33 36 ENDBRANCH 21 32 ENDBRANCH 1 18 BRANCH 4 49 ATOM 49 N LIG 1 2.582 -0.959 1.168 0.00 0.00 -0.296 N ATOM 50 H LIG 1 2.360 -0.005 0.926 0.00 0.00 +0.151 HD ATOM 51 C LIG 1 3.842 -1.380 0.822 0.00 0.00 +0.302 C ATOM 52 N LIG 1 4.833 -0.398 0.908 0.00 0.00 -0.283 N ATOM 53 C LIG 1 6.193 -0.772 0.484 0.00 0.00 +0.141 C ATOM 54 C LIG 1 6.718 0.059 -0.706 0.00 0.00 +0.176 C ATOM 55 C LIG 1 7.979 0.838 -0.267 0.00 0.00 +0.238 C ATOM 56 O LIG 1 9.090 0.622 -0.771 0.00 0.00 -0.273 OA ATOM 57 N LIG 1 7.844 1.744 0.771 0.00 0.00 -0.285 N ATOM 58 C LIG 1 6.606 2.476 1.051 0.00 0.00 +0.078 C ATOM 59 C LIG 1 7.111 3.819 1.592 0.00 0.00 +0.025 C ATOM 60 C LIG 1 8.410 3.461 2.294 0.00 0.00 +0.034 C ATOM 61 C LIG 1 5.709 1.735 2.057 0.00 0.00 +0.041 C ATOM 62 C LIG 1 9.015 2.400 1.371 0.00 0.00 +0.162 C ATOM 63 C LIG 1 4.570 0.965 1.387 0.00 0.00 +0.111 C ATOM 64 O LIG 1 4.068 -2.544 0.524 0.00 0.00 -0.253 OA BRANCH 54 65 ATOM 65 N LIG 1 7.122 -0.776 -1.836 0.00 0.00 -0.301 N ATOM 66 H LIG 1 7.860 -1.448 -1.637 0.00 0.00 +0.150 HD ATOM 67 C LIG 1 7.110 -0.239 -3.115 0.00 0.00 +0.230 C ATOM 68 O LIG 1 6.468 0.775 -3.388 0.00 0.00 -0.274 OA BRANCH 67 69 ATOM 69 C LIG 1 7.904 -1.051 -4.175 0.00 0.00 +0.137 C ATOM 70 C LIG 1 9.378 -1.240 -3.798 0.00 0.00 +0.034 C BRANCH 69 71 ATOM 71 N LIG 1 7.708 -0.472 -5.530 0.00 0.00 -0.309 NA ATOM 72 H LIG 1 6.721 -0.196 -5.590 0.00 0.00 +0.122 HD ATOM 73 C LIG 1 8.499 0.718 -5.804 0.00 0.00 +0.101 C ENDBRANCH 69 71 ENDBRANCH 67 69 ENDBRANCH 54 65 BRANCH 62 74 ATOM 74 C LIG 1 9.907 1.412 2.162 0.00 0.00 +0.234 C ATOM 75 N LIG 1 10.721 0.660 1.353 0.00 0.00 -0.303 N ATOM 76 H LIG 1 10.478 0.634 0.359 0.00 0.00 +0.150 HD ATOM 77 O LIG 1 9.861 1.286 3.381 0.00 0.00 -0.274 OA BRANCH 75 78 ATOM 78 C LIG 1 11.643 -0.362 1.832 0.00 0.00 +0.134 C BRANCH 78 79 ATOM 79 C LIG 1 11.133 -1.747 1.425 0.00 0.00 -0.023 A ATOM 80 C LIG 1 9.874 -2.165 1.902 0.00 0.00 +0.006 A ATOM 81 C LIG 1 9.356 -3.412 1.558 0.00 0.00 +0.000 A ATOM 82 C LIG 1 10.077 -4.270 0.729 0.00 0.00 +0.000 A ATOM 83 C LIG 1 11.329 -3.881 0.264 0.00 0.00 +0.000 A ATOM 84 C LIG 1 11.857 -2.630 0.608 0.00 0.00 +0.006 A ENDBRANCH 78 79 BRANCH 78 85 ATOM 85 C LIG 1 13.053 0.003 1.366 0.00 0.00 -0.023 A ATOM 86 C LIG 1 14.127 -0.042 2.268 0.00 0.00 +0.006 A ATOM 87 C LIG 1 15.423 0.314 1.862 0.00 0.00 +0.000 A ATOM 88 C LIG 1 15.657 0.712 0.547 0.00 0.00 +0.000 A ATOM 89 C LIG 1 14.606 0.746 -0.365 0.00 0.00 +0.000 A ATOM 90 C LIG 1 13.317 0.393 0.039 0.00 0.00 +0.006 A ENDBRANCH 78 85 ENDBRANCH 75 78 ENDBRANCH 62 74 ENDBRANCH 4 49 TORSDOF 16