REMARK Name = BDB006031 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.487 0.976 0.066 0.00 0.00 +0.035 A ATOM 2 C LIG 1 -0.918 1.548 1.204 0.00 0.00 +0.025 A ATOM 3 C LIG 1 0.474 1.630 1.343 0.00 0.00 +0.025 A ATOM 4 C LIG 1 1.315 1.110 0.354 0.00 0.00 +0.035 A ATOM 5 C LIG 1 0.748 0.594 -0.810 0.00 0.00 +0.025 A ATOM 6 C LIG 1 -0.642 0.541 -0.960 0.00 0.00 +0.025 A ENDROOT BRANCH 1 18 ATOM 7 C LIG 1 -6.987 0.512 -1.433 0.00 0.00 +0.176 C ATOM 8 C LIG 1 -7.987 -0.630 -1.126 0.00 0.00 +0.238 C ATOM 9 O LIG 1 -9.131 -0.505 -1.597 0.00 0.00 -0.273 OA ATOM 10 N LIG 1 -7.697 -1.741 -0.379 0.00 0.00 -0.285 N ATOM 11 C LIG 1 -6.516 -2.104 0.417 0.00 0.00 +0.078 C ATOM 12 C LIG 1 -6.781 -3.557 0.875 0.00 0.00 +0.025 C ATOM 13 C LIG 1 -7.880 -4.064 -0.050 0.00 0.00 +0.034 C ATOM 14 C LIG 1 -6.258 -1.236 1.657 0.00 0.00 +0.041 C ATOM 15 C LIG 1 -6.158 0.262 1.409 0.00 0.00 +0.111 C ATOM 16 N LIG 1 -5.154 0.594 0.398 0.00 0.00 -0.283 N ATOM 17 C LIG 1 -3.844 0.801 0.861 0.00 0.00 +0.307 C ATOM 18 N LIG 1 -2.875 0.805 -0.123 0.00 0.00 -0.269 N ATOM 19 H LIG 1 -3.136 0.414 -1.011 0.00 0.00 +0.156 HD ATOM 20 O LIG 1 -3.605 0.919 2.063 0.00 0.00 -0.252 OA ATOM 21 C LIG 1 -8.696 -2.809 -0.328 0.00 0.00 +0.162 C ATOM 22 C LIG 1 -5.511 0.431 -1.020 0.00 0.00 +0.141 C BRANCH 7 24 ATOM 23 C LIG 1 -7.310 2.964 -1.658 0.00 0.00 +0.230 C ATOM 24 N LIG 1 -7.653 1.771 -1.063 0.00 0.00 -0.301 N ATOM 25 H LIG 1 -8.624 1.661 -0.791 0.00 0.00 +0.150 HD ATOM 26 O LIG 1 -6.329 3.060 -2.400 0.00 0.00 -0.274 OA BRANCH 23 27 ATOM 27 C LIG 1 -8.177 4.201 -1.278 0.00 0.00 +0.137 C ATOM 28 C LIG 1 -9.642 3.900 -0.959 0.00 0.00 +0.034 C BRANCH 27 30 ATOM 29 C LIG 1 -8.703 4.928 -3.578 0.00 0.00 +0.101 C ATOM 30 N LIG 1 -8.043 5.255 -2.318 0.00 0.00 -0.309 NA ATOM 31 H LIG 1 -7.039 5.341 -2.510 0.00 0.00 +0.122 HD ENDBRANCH 27 30 ENDBRANCH 23 27 ENDBRANCH 7 24 BRANCH 21 32 ATOM 32 C LIG 1 -9.747 -2.565 0.778 0.00 0.00 +0.234 C ATOM 33 N LIG 1 -10.927 -3.267 0.600 0.00 0.00 -0.310 N ATOM 34 H LIG 1 -11.117 -3.627 -0.327 0.00 0.00 +0.149 HD ATOM 35 O LIG 1 -9.524 -1.872 1.768 0.00 0.00 -0.274 OA BRANCH 33 36 ATOM 36 C LIG 1 -12.065 -3.040 1.483 0.00 0.00 +0.080 C ATOM 37 C LIG 1 -12.979 -1.892 0.978 0.00 0.00 +0.039 C ATOM 38 C LIG 1 -14.383 -2.350 1.383 0.00 0.00 +0.010 C ATOM 39 C LIG 1 -14.350 -3.837 1.076 0.00 0.00 +0.002 C ATOM 40 C LIG 1 -12.971 -4.284 1.550 0.00 0.00 +0.023 C BRANCH 37 41 ATOM 41 C LIG 1 -12.671 -0.494 1.464 0.00 0.00 -0.043 A ATOM 42 C LIG 1 -12.666 0.568 0.544 0.00 0.00 +0.004 A ATOM 43 C LIG 1 -12.400 1.873 0.958 0.00 0.00 +0.000 A ATOM 44 C LIG 1 -12.138 2.140 2.299 0.00 0.00 +0.000 A ATOM 45 C LIG 1 -12.147 1.101 3.227 0.00 0.00 +0.000 A ATOM 46 C LIG 1 -12.415 -0.207 2.813 0.00 0.00 +0.004 A ENDBRANCH 37 41 ENDBRANCH 33 36 ENDBRANCH 21 32 ENDBRANCH 1 18 BRANCH 4 47 ATOM 47 N LIG 1 2.709 1.138 0.576 0.00 0.00 -0.269 N ATOM 48 H LIG 1 3.002 1.546 1.449 0.00 0.00 +0.156 HD ATOM 49 C LIG 1 3.606 0.233 0.050 0.00 0.00 +0.307 C ATOM 50 N LIG 1 4.940 0.491 0.364 0.00 0.00 -0.283 N ATOM 51 C LIG 1 5.873 -0.640 0.291 0.00 0.00 +0.141 C ATOM 52 C LIG 1 6.285 -1.010 -1.138 0.00 0.00 +0.176 C ATOM 53 C LIG 1 7.631 -0.417 -1.629 0.00 0.00 +0.238 C ATOM 54 O LIG 1 8.511 -1.158 -2.085 0.00 0.00 -0.273 OA ATOM 55 N LIG 1 7.855 0.947 -1.641 0.00 0.00 -0.285 N ATOM 56 C LIG 1 6.989 2.047 -1.183 0.00 0.00 +0.078 C ATOM 57 C LIG 1 7.706 3.312 -1.694 0.00 0.00 +0.025 C ATOM 58 C LIG 1 8.454 2.839 -2.927 0.00 0.00 +0.034 C ATOM 59 C LIG 1 6.843 2.131 0.344 0.00 0.00 +0.041 C ATOM 60 C LIG 1 8.930 1.450 -2.520 0.00 0.00 +0.162 C ATOM 61 C LIG 1 5.444 1.770 0.841 0.00 0.00 +0.111 C ATOM 62 O LIG 1 3.298 -0.752 -0.618 0.00 0.00 -0.252 OA BRANCH 52 63 ATOM 63 N LIG 1 6.359 -2.474 -1.324 0.00 0.00 -0.301 N ATOM 64 H LIG 1 6.253 -2.799 -2.276 0.00 0.00 +0.150 HD ATOM 65 C LIG 1 7.131 -3.256 -0.483 0.00 0.00 +0.230 C ATOM 66 O LIG 1 7.635 -2.826 0.555 0.00 0.00 -0.274 OA BRANCH 65 67 ATOM 67 C LIG 1 7.272 -4.722 -0.943 0.00 0.00 +0.137 C ATOM 68 C LIG 1 6.034 -5.500 -0.503 0.00 0.00 +0.034 C BRANCH 67 69 ATOM 69 N LIG 1 8.476 -5.344 -0.350 0.00 0.00 -0.309 NA ATOM 70 H LIG 1 8.515 -5.049 0.632 0.00 0.00 +0.122 HD ATOM 71 C LIG 1 9.692 -4.872 -1.005 0.00 0.00 +0.101 C ENDBRANCH 67 69 ENDBRANCH 65 67 ENDBRANCH 52 63 BRANCH 60 72 ATOM 72 C LIG 1 10.338 1.493 -1.880 0.00 0.00 +0.234 C ATOM 73 N LIG 1 10.414 0.963 -0.606 0.00 0.00 -0.310 N ATOM 74 H LIG 1 9.695 0.267 -0.424 0.00 0.00 +0.149 HD ATOM 75 O LIG 1 11.310 1.950 -2.480 0.00 0.00 -0.274 OA BRANCH 73 76 ATOM 76 C LIG 1 11.706 0.720 0.031 0.00 0.00 +0.080 C ATOM 77 C LIG 1 12.458 2.023 0.405 0.00 0.00 +0.039 C ATOM 78 C LIG 1 11.780 2.451 1.716 0.00 0.00 +0.010 C ATOM 79 C LIG 1 11.261 1.176 2.380 0.00 0.00 +0.002 C ATOM 80 C LIG 1 11.504 0.038 1.389 0.00 0.00 +0.023 C BRANCH 77 81 ATOM 81 C LIG 1 13.963 1.793 0.456 0.00 0.00 -0.043 A ATOM 82 C LIG 1 14.682 1.584 1.641 0.00 0.00 +0.004 A ATOM 83 C LIG 1 16.061 1.350 1.609 0.00 0.00 +0.000 A ATOM 84 C LIG 1 16.738 1.319 0.393 0.00 0.00 +0.000 A ATOM 85 C LIG 1 16.041 1.528 -0.793 0.00 0.00 +0.000 A ATOM 86 C LIG 1 14.664 1.763 -0.763 0.00 0.00 +0.004 A ENDBRANCH 77 81 ENDBRANCH 73 76 ENDBRANCH 60 72 ENDBRANCH 4 47 TORSDOF 14