REMARK Name = BDB006005 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.606 -0.478 -2.381 0.00 0.00 -0.030 A ATOM 2 C LIG 1 -0.806 -1.341 -1.614 0.00 0.00 +0.010 A ATOM 3 C LIG 1 0.584 -1.152 -1.510 0.00 0.00 -0.030 A ATOM 4 C LIG 1 1.160 -0.071 -2.192 0.00 0.00 +0.005 A ATOM 5 C LIG 1 0.374 0.803 -2.947 0.00 0.00 +0.001 A ATOM 6 C LIG 1 -1.002 0.600 -3.041 0.00 0.00 +0.005 A ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 -3.094 -0.698 -2.481 0.00 0.00 +0.141 C BRANCH 7 19 ATOM 8 C LIG 1 -7.740 0.149 0.353 0.00 0.00 +0.176 C ATOM 9 C LIG 1 -8.179 0.852 -0.954 0.00 0.00 +0.238 C ATOM 10 O LIG 1 -8.468 0.213 -1.970 0.00 0.00 -0.273 OA ATOM 11 N LIG 1 -8.335 2.227 -0.931 0.00 0.00 -0.285 N ATOM 12 C LIG 1 -7.812 3.160 0.062 0.00 0.00 +0.078 C ATOM 13 C LIG 1 -8.566 4.458 -0.254 0.00 0.00 +0.025 C ATOM 14 C LIG 1 -8.722 4.408 -1.775 0.00 0.00 +0.034 C ATOM 15 C LIG 1 -6.280 3.375 -0.015 0.00 0.00 +0.041 C ATOM 16 C LIG 1 -5.432 2.292 -0.696 0.00 0.00 +0.111 C ATOM 17 N LIG 1 -5.373 0.953 -0.092 0.00 0.00 -0.283 N ATOM 18 C LIG 1 -4.739 -0.109 -0.749 0.00 0.00 +0.303 C ATOM 19 N LIG 1 -3.816 0.271 -1.682 0.00 0.00 -0.295 N ATOM 20 H LIG 1 -3.324 1.129 -1.494 0.00 0.00 +0.151 HD ATOM 21 O LIG 1 -5.016 -1.286 -0.533 0.00 0.00 -0.253 OA ATOM 22 C LIG 1 -8.971 2.927 -2.064 0.00 0.00 +0.162 C ATOM 23 C LIG 1 -6.372 0.584 0.914 0.00 0.00 +0.141 C BRANCH 8 25 ATOM 24 C LIG 1 -7.999 -2.177 1.151 0.00 0.00 +0.230 C ATOM 25 N LIG 1 -7.774 -1.295 0.126 0.00 0.00 -0.301 N ATOM 26 H LIG 1 -7.257 -1.621 -0.686 0.00 0.00 +0.150 HD ATOM 27 O LIG 1 -8.248 -1.795 2.296 0.00 0.00 -0.274 OA BRANCH 24 28 ATOM 28 C LIG 1 -7.841 -3.678 0.795 0.00 0.00 +0.137 C ATOM 29 C LIG 1 -8.527 -4.033 -0.523 0.00 0.00 +0.034 C BRANCH 28 31 ATOM 30 C LIG 1 -7.731 -5.725 2.109 0.00 0.00 +0.101 C ATOM 31 N LIG 1 -8.454 -4.482 1.881 0.00 0.00 -0.309 NA ATOM 32 H LIG 1 -8.412 -3.914 2.735 0.00 0.00 +0.122 HD ENDBRANCH 28 31 ENDBRANCH 24 28 ENDBRANCH 8 25 BRANCH 22 33 ATOM 33 C LIG 1 -10.495 2.666 -2.144 0.00 0.00 +0.234 C ATOM 34 N LIG 1 -11.059 2.240 -0.962 0.00 0.00 -0.307 N ATOM 35 H LIG 1 -10.423 1.953 -0.232 0.00 0.00 +0.149 HD ATOM 36 O LIG 1 -11.156 2.942 -3.141 0.00 0.00 -0.274 OA BRANCH 34 37 ATOM 37 C LIG 1 -12.430 1.775 -0.859 0.00 0.00 +0.103 C ATOM 38 C LIG 1 -12.482 0.750 0.260 0.00 0.00 -0.024 A ATOM 39 C LIG 1 -12.999 1.068 1.531 0.00 0.00 -0.042 A ATOM 40 C LIG 1 -12.951 0.110 2.552 0.00 0.00 +0.004 A ATOM 41 C LIG 1 -12.377 -1.142 2.329 0.00 0.00 +0.000 A ATOM 42 C LIG 1 -11.856 -1.455 1.076 0.00 0.00 +0.000 A ATOM 43 C LIG 1 -13.657 2.397 1.805 0.00 0.00 +0.035 C ATOM 44 C LIG 1 -13.274 3.480 0.802 0.00 0.00 +0.007 C ATOM 45 C LIG 1 -11.909 -0.519 0.046 0.00 0.00 +0.006 A ATOM 46 C LIG 1 -13.389 2.951 -0.625 0.00 0.00 +0.027 C ENDBRANCH 34 37 ENDBRANCH 22 33 ENDBRANCH 7 19 ENDBRANCH 1 7 BRANCH 3 47 ATOM 47 C LIG 1 1.401 -2.164 -0.732 0.00 0.00 +0.141 C BRANCH 47 48 ATOM 48 N LIG 1 2.713 -1.703 -0.320 0.00 0.00 -0.295 N ATOM 49 H LIG 1 2.941 -1.878 0.648 0.00 0.00 +0.151 HD ATOM 50 C LIG 1 3.804 -1.914 -1.124 0.00 0.00 +0.303 C ATOM 51 N LIG 1 5.008 -1.478 -0.576 0.00 0.00 -0.283 N ATOM 52 C LIG 1 6.210 -1.832 -1.336 0.00 0.00 +0.141 C ATOM 53 C LIG 1 7.543 -1.984 -0.594 0.00 0.00 +0.176 C ATOM 54 C LIG 1 8.007 -0.753 0.198 0.00 0.00 +0.238 C ATOM 55 O LIG 1 8.438 -0.820 1.350 0.00 0.00 -0.273 OA ATOM 56 N LIG 1 8.021 0.448 -0.555 0.00 0.00 -0.285 N ATOM 57 C LIG 1 6.938 1.386 -0.254 0.00 0.00 +0.078 C ATOM 58 C LIG 1 7.368 2.039 1.065 0.00 0.00 +0.025 C ATOM 59 C LIG 1 8.905 2.056 0.980 0.00 0.00 +0.034 C ATOM 60 C LIG 1 5.470 0.953 -0.329 0.00 0.00 +0.041 C ATOM 61 C LIG 1 9.233 1.240 -0.283 0.00 0.00 +0.162 C ATOM 62 C LIG 1 5.076 -0.347 0.369 0.00 0.00 +0.111 C ATOM 63 O LIG 1 3.721 -2.435 -2.232 0.00 0.00 -0.253 OA BRANCH 53 64 ATOM 64 N LIG 1 7.730 -3.219 0.183 0.00 0.00 -0.301 N ATOM 65 H LIG 1 8.697 -3.512 0.247 0.00 0.00 +0.150 HD ATOM 66 C LIG 1 6.928 -3.624 1.228 0.00 0.00 +0.230 C ATOM 67 O LIG 1 5.856 -3.111 1.536 0.00 0.00 -0.274 OA BRANCH 66 68 ATOM 68 C LIG 1 7.497 -4.843 1.994 0.00 0.00 +0.137 C ATOM 69 C LIG 1 7.027 -6.120 1.302 0.00 0.00 +0.034 C BRANCH 68 70 ATOM 70 N LIG 1 7.026 -4.847 3.397 0.00 0.00 -0.309 NA ATOM 71 H LIG 1 6.022 -4.634 3.376 0.00 0.00 +0.122 HD ATOM 72 C LIG 1 7.690 -3.810 4.183 0.00 0.00 +0.101 C ENDBRANCH 68 70 ENDBRANCH 66 68 ENDBRANCH 53 64 BRANCH 61 73 ATOM 73 C LIG 1 10.580 0.476 -0.307 0.00 0.00 +0.234 C ATOM 74 N LIG 1 11.641 1.179 0.221 0.00 0.00 -0.307 N ATOM 75 H LIG 1 11.523 2.162 0.413 0.00 0.00 +0.149 HD ATOM 76 O LIG 1 10.703 -0.631 -0.833 0.00 0.00 -0.274 OA BRANCH 74 77 ATOM 77 C LIG 1 13.013 0.696 0.129 0.00 0.00 +0.103 C ATOM 78 C LIG 1 13.747 1.512 -0.919 0.00 0.00 -0.024 A ATOM 79 C LIG 1 14.650 2.532 -0.564 0.00 0.00 -0.042 A ATOM 80 C LIG 1 15.280 3.275 -1.574 0.00 0.00 +0.004 A ATOM 81 C LIG 1 15.011 3.023 -2.919 0.00 0.00 +0.000 A ATOM 82 C LIG 1 14.111 2.022 -3.272 0.00 0.00 +0.000 A ATOM 83 C LIG 1 15.024 2.798 0.874 0.00 0.00 +0.035 C ATOM 84 C LIG 1 14.048 2.199 1.883 0.00 0.00 +0.007 C ATOM 85 C LIG 1 13.482 1.273 -2.280 0.00 0.00 +0.006 A ATOM 86 C LIG 1 13.694 0.763 1.505 0.00 0.00 +0.027 C ENDBRANCH 74 77 ENDBRANCH 61 73 ENDBRANCH 47 48 ENDBRANCH 3 47 TORSDOF 14