REMARK Name = BDB006033 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.586 0.118 0.278 0.00 0.00 +0.035 A ATOM 2 C LIG 1 0.296 1.135 0.651 0.00 0.00 +0.025 A ATOM 3 C LIG 1 1.550 1.220 0.051 0.00 0.00 +0.025 A ATOM 4 C LIG 1 1.935 0.313 -0.941 0.00 0.00 +0.035 A ATOM 5 C LIG 1 1.030 -0.658 -1.363 0.00 0.00 +0.025 A ATOM 6 C LIG 1 -0.228 -0.759 -0.749 0.00 0.00 +0.025 A ENDROOT BRANCH 1 18 ATOM 7 C LIG 1 -4.931 0.949 0.368 0.00 0.00 +0.176 C ATOM 8 C LIG 1 -6.460 1.056 0.368 0.00 0.00 +0.238 C ATOM 9 O LIG 1 -7.010 2.156 0.240 0.00 0.00 -0.273 OA ATOM 10 N LIG 1 -7.193 -0.106 0.503 0.00 0.00 -0.285 N ATOM 11 C LIG 1 -6.726 -1.489 0.723 0.00 0.00 +0.078 C ATOM 12 C LIG 1 -8.001 -2.342 0.532 0.00 0.00 +0.025 C ATOM 13 C LIG 1 -8.978 -1.440 -0.216 0.00 0.00 +0.034 C ATOM 14 C LIG 1 -6.168 -1.733 2.138 0.00 0.00 +0.041 C ATOM 15 C LIG 1 -4.647 -1.860 2.247 0.00 0.00 +0.111 C ATOM 16 N LIG 1 -3.829 -0.744 1.788 0.00 0.00 -0.283 N ATOM 17 C LIG 1 -2.611 -1.043 1.155 0.00 0.00 +0.307 C ATOM 18 N LIG 1 -1.810 0.062 0.968 0.00 0.00 -0.269 N ATOM 19 H LIG 1 -1.919 0.762 1.680 0.00 0.00 +0.156 HD ATOM 20 O LIG 1 -2.303 -2.188 0.844 0.00 0.00 -0.252 OA ATOM 21 C LIG 1 -8.638 -0.051 0.312 0.00 0.00 +0.162 C ATOM 22 C LIG 1 -4.426 0.605 1.778 0.00 0.00 +0.141 C BRANCH 7 24 ATOM 23 C LIG 1 -4.000 2.371 -1.415 0.00 0.00 +0.230 C ATOM 24 N LIG 1 -4.396 2.232 -0.101 0.00 0.00 -0.301 N ATOM 25 H LIG 1 -4.804 3.052 0.336 0.00 0.00 +0.150 HD ATOM 26 O LIG 1 -3.911 1.422 -2.199 0.00 0.00 -0.274 OA BRANCH 23 27 ATOM 27 C LIG 1 -3.647 3.816 -1.844 0.00 0.00 +0.137 C ATOM 28 C LIG 1 -4.711 4.269 -2.853 0.00 0.00 +0.034 C BRANCH 27 30 ATOM 29 C LIG 1 -1.844 5.039 -2.975 0.00 0.00 +0.101 C ATOM 30 N LIG 1 -2.252 3.796 -2.345 0.00 0.00 -0.309 NA ATOM 31 H LIG 1 -2.151 3.012 -2.997 0.00 0.00 +0.122 HD ENDBRANCH 27 30 ENDBRANCH 23 27 ENDBRANCH 7 24 BRANCH 21 32 ATOM 32 C LIG 1 -9.365 0.272 1.640 0.00 0.00 +0.234 C ATOM 33 N LIG 1 -10.729 0.419 1.505 0.00 0.00 -0.310 N ATOM 34 H LIG 1 -11.153 0.180 0.613 0.00 0.00 +0.149 HD ATOM 35 O LIG 1 -8.800 0.372 2.725 0.00 0.00 -0.274 OA BRANCH 33 36 ATOM 36 C LIG 1 -11.599 0.621 2.646 0.00 0.00 +0.080 C ATOM 37 C LIG 1 -13.026 1.123 2.313 0.00 0.00 +0.039 C ATOM 38 C LIG 1 -13.827 0.745 3.570 0.00 0.00 +0.010 C ATOM 39 C LIG 1 -13.068 -0.388 4.268 0.00 0.00 +0.002 C ATOM 40 C LIG 1 -11.829 -0.666 3.434 0.00 0.00 +0.023 C BRANCH 37 41 ATOM 41 C LIG 1 -13.598 0.574 1.011 0.00 0.00 -0.043 A ATOM 42 C LIG 1 -14.177 -0.700 0.912 0.00 0.00 +0.004 A ATOM 43 C LIG 1 -14.613 -1.186 -0.322 0.00 0.00 +0.000 A ATOM 44 C LIG 1 -14.482 -0.407 -1.471 0.00 0.00 +0.000 A ATOM 45 C LIG 1 -13.928 0.867 -1.383 0.00 0.00 +0.000 A ATOM 46 C LIG 1 -13.487 1.357 -0.155 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 3.268 0.409 -1.381 0.00 0.00 -0.269 N ATOM 48 H LIG 1 3.827 1.054 -0.834 0.00 0.00 +0.156 HD ATOM 49 C LIG 1 3.861 -0.212 -2.450 0.00 0.00 +0.307 C ATOM 50 N LIG 1 5.263 -0.149 -2.461 0.00 0.00 -0.283 N ATOM 51 C LIG 1 6.096 0.262 -1.320 0.00 0.00 +0.141 C ATOM 52 C LIG 1 6.131 -0.754 -0.166 0.00 0.00 +0.176 C ATOM 53 C LIG 1 7.225 -1.814 -0.384 0.00 0.00 +0.238 C ATOM 54 O LIG 1 8.182 -1.883 0.402 0.00 0.00 -0.273 OA ATOM 55 N LIG 1 7.163 -2.666 -1.466 0.00 0.00 -0.285 N ATOM 56 C LIG 1 5.949 -2.991 -2.210 0.00 0.00 +0.078 C ATOM 57 C LIG 1 6.026 -4.514 -2.355 0.00 0.00 +0.025 C ATOM 58 C LIG 1 7.519 -4.773 -2.537 0.00 0.00 +0.034 C ATOM 59 C LIG 1 5.899 -2.315 -3.584 0.00 0.00 +0.041 C ATOM 60 C LIG 1 8.191 -3.717 -1.641 0.00 0.00 +0.162 C ATOM 61 C LIG 1 5.957 -0.787 -3.573 0.00 0.00 +0.111 C ATOM 62 O LIG 1 3.255 -0.809 -3.333 0.00 0.00 -0.252 OA BRANCH 52 63 ATOM 63 N LIG 1 6.464 -0.095 1.102 0.00 0.00 -0.301 N ATOM 64 H LIG 1 7.350 -0.358 1.522 0.00 0.00 +0.150 HD ATOM 65 C LIG 1 5.542 0.645 1.813 0.00 0.00 +0.230 C ATOM 66 O LIG 1 4.442 0.931 1.334 0.00 0.00 -0.274 OA BRANCH 65 67 ATOM 67 C LIG 1 6.003 1.072 3.228 0.00 0.00 +0.137 C ATOM 68 C LIG 1 6.170 -0.163 4.118 0.00 0.00 +0.034 C BRANCH 67 69 ATOM 69 N LIG 1 5.022 1.971 3.880 0.00 0.00 -0.309 NA ATOM 70 H LIG 1 4.092 1.558 3.785 0.00 0.00 +0.122 HD ATOM 71 C LIG 1 5.014 3.310 3.293 0.00 0.00 +0.101 C ENDBRANCH 67 69 ENDBRANCH 65 67 ENDBRANCH 52 63 BRANCH 60 72 ATOM 72 C LIG 1 9.502 -3.171 -2.272 0.00 0.00 +0.234 C ATOM 73 N LIG 1 10.016 -2.045 -1.657 0.00 0.00 -0.310 N ATOM 74 H LIG 1 9.621 -1.802 -0.745 0.00 0.00 +0.149 HD ATOM 75 O LIG 1 10.073 -3.726 -3.206 0.00 0.00 -0.274 OA BRANCH 73 76 ATOM 76 C LIG 1 11.249 -1.404 -2.075 0.00 0.00 +0.080 C ATOM 77 C LIG 1 11.354 0.102 -1.755 0.00 0.00 +0.039 C ATOM 78 C LIG 1 12.871 0.334 -1.842 0.00 0.00 +0.010 C ATOM 79 C LIG 1 13.530 -0.937 -1.303 0.00 0.00 +0.002 C ATOM 80 C LIG 1 12.498 -2.055 -1.470 0.00 0.00 +0.023 C BRANCH 77 81 ATOM 81 C LIG 1 10.743 0.631 -0.462 0.00 0.00 -0.043 A ATOM 82 C LIG 1 9.912 1.763 -0.516 0.00 0.00 +0.004 A ATOM 83 C LIG 1 9.370 2.313 0.643 0.00 0.00 +0.000 A ATOM 84 C LIG 1 9.656 1.734 1.874 0.00 0.00 +0.000 A ATOM 85 C LIG 1 10.458 0.603 1.951 0.00 0.00 +0.000 A ATOM 86 C LIG 1 10.999 0.058 0.789 0.00 0.00 +0.004 A ENDBRANCH 77 81 ENDBRANCH 73 76 ENDBRANCH 60 72 ENDBRANCH 4 47 TORSDOF 14