REMARK Name = BDB054984 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.776 -1.249 -0.448 0.00 0.00 +0.000 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.724 -1.331 -0.129 0.00 0.00 +0.000 C BRANCH 2 3 ATOM 3 C LIG 1 -1.299 -0.059 0.508 0.00 0.00 +0.009 C BRANCH 3 4 ATOM 4 C LIG 1 -2.833 -0.052 0.537 0.00 0.00 +0.096 C BRANCH 4 15 ATOM 5 C LIG 1 -6.799 1.855 -1.938 0.00 0.00 +0.176 C ATOM 6 C LIG 1 -8.084 0.996 -1.801 0.00 0.00 +0.238 C ATOM 7 O LIG 1 -9.162 1.615 -1.797 0.00 0.00 -0.273 OA ATOM 8 N LIG 1 -8.105 -0.370 -1.678 0.00 0.00 -0.285 N ATOM 9 C LIG 1 -7.022 -1.347 -1.508 0.00 0.00 +0.078 C ATOM 10 C LIG 1 -7.715 -2.723 -1.627 0.00 0.00 +0.025 C ATOM 11 C LIG 1 -9.040 -2.420 -2.317 0.00 0.00 +0.034 C ATOM 12 C LIG 1 -6.279 -1.278 -0.166 0.00 0.00 +0.041 C ATOM 13 C LIG 1 -5.747 0.086 0.241 0.00 0.00 +0.109 C ATOM 14 N LIG 1 -4.842 0.665 -0.748 0.00 0.00 -0.299 N ATOM 15 C LIG 1 -3.466 0.402 -0.772 0.00 0.00 +0.216 C ATOM 16 O LIG 1 -2.795 0.539 -1.795 0.00 0.00 -0.276 OA ATOM 17 C LIG 1 -9.399 -1.044 -1.773 0.00 0.00 +0.162 C ATOM 18 C LIG 1 -5.411 1.205 -1.993 0.00 0.00 +0.139 C BRANCH 17 19 ATOM 19 C LIG 1 -10.114 -1.147 -0.406 0.00 0.00 +0.234 C ATOM 20 N LIG 1 -11.440 -1.525 -0.506 0.00 0.00 -0.303 N ATOM 21 H LIG 1 -11.919 -1.299 -1.370 0.00 0.00 +0.150 HD ATOM 22 O LIG 1 -9.537 -1.005 0.669 0.00 0.00 -0.274 OA BRANCH 20 23 ATOM 23 C LIG 1 -12.293 -1.631 0.671 0.00 0.00 +0.134 C BRANCH 23 24 ATOM 24 C LIG 1 -13.321 -2.765 0.548 0.00 0.00 -0.023 A ATOM 25 C LIG 1 -13.206 -3.778 -0.424 0.00 0.00 +0.006 A ATOM 26 C LIG 1 -14.132 -4.827 -0.489 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -15.186 -4.887 0.417 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -15.307 -3.911 1.402 0.00 0.00 +0.000 A ATOM 29 C LIG 1 -14.377 -2.869 1.481 0.00 0.00 +0.006 A ENDBRANCH 23 24 BRANCH 23 30 ATOM 30 C LIG 1 -12.899 -0.255 0.948 0.00 0.00 -0.023 A ATOM 31 C LIG 1 -13.990 0.237 0.213 0.00 0.00 +0.006 A ATOM 32 C LIG 1 -14.513 1.504 0.475 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -13.940 2.307 1.457 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -12.840 1.845 2.179 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -12.317 0.576 1.924 0.00 0.00 +0.006 A ENDBRANCH 23 30 ENDBRANCH 20 23 ENDBRANCH 17 19 BRANCH 5 37 ATOM 36 C LIG 1 -6.167 4.070 -0.983 0.00 0.00 +0.230 C ATOM 37 N LIG 1 -6.927 2.921 -0.929 0.00 0.00 -0.301 N ATOM 38 H LIG 1 -7.876 3.045 -0.587 0.00 0.00 +0.150 HD ATOM 39 O LIG 1 -5.316 4.265 -1.852 0.00 0.00 -0.274 OA BRANCH 36 40 ATOM 40 C LIG 1 -6.483 5.152 0.079 0.00 0.00 +0.137 C ATOM 41 C LIG 1 -7.333 4.706 1.268 0.00 0.00 +0.034 C BRANCH 40 43 ATOM 42 C LIG 1 -8.269 6.218 -1.257 0.00 0.00 +0.101 C ATOM 43 N LIG 1 -6.993 6.383 -0.572 0.00 0.00 -0.309 NA ATOM 44 H LIG 1 -6.293 6.658 -1.266 0.00 0.00 +0.122 HD ENDBRANCH 40 43 ENDBRANCH 36 40 ENDBRANCH 5 37 ENDBRANCH 4 15 ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 45 ATOM 45 C LIG 1 1.740 -1.625 0.688 0.00 0.00 +0.000 C BRANCH 45 46 ATOM 46 C LIG 1 1.735 -0.648 1.865 0.00 0.00 +0.000 C BRANCH 46 47 ATOM 47 C LIG 1 2.847 -0.888 2.895 0.00 0.00 +0.009 C BRANCH 47 48 ATOM 48 C LIG 1 4.281 -0.691 2.401 0.00 0.00 +0.096 C BRANCH 48 49 ATOM 49 C LIG 1 4.613 0.739 1.991 0.00 0.00 +0.216 C ATOM 50 N LIG 1 5.866 0.953 1.403 0.00 0.00 -0.299 N ATOM 51 C LIG 1 6.996 0.032 1.573 0.00 0.00 +0.139 C ATOM 52 C LIG 1 7.101 -0.980 0.430 0.00 0.00 +0.176 C ATOM 53 C LIG 1 8.270 -0.633 -0.507 0.00 0.00 +0.238 C ATOM 54 O LIG 1 9.312 -1.304 -0.479 0.00 0.00 -0.273 OA ATOM 55 N LIG 1 8.150 0.436 -1.363 0.00 0.00 -0.285 N ATOM 56 C LIG 1 7.106 1.481 -1.372 0.00 0.00 +0.078 C ATOM 57 C LIG 1 7.360 2.248 -2.685 0.00 0.00 +0.025 C ATOM 58 C LIG 1 8.165 1.286 -3.549 0.00 0.00 +0.034 C ATOM 59 C LIG 1 7.231 2.427 -0.165 0.00 0.00 +0.041 C ATOM 60 C LIG 1 9.040 0.567 -2.528 0.00 0.00 +0.162 C ATOM 61 C LIG 1 6.119 2.289 0.874 0.00 0.00 +0.109 C ATOM 62 O LIG 1 3.817 1.662 2.161 0.00 0.00 -0.276 OA BRANCH 60 63 ATOM 63 C LIG 1 10.329 1.342 -2.180 0.00 0.00 +0.234 C ATOM 64 N LIG 1 11.060 0.765 -1.164 0.00 0.00 -0.303 N ATOM 65 H LIG 1 10.675 -0.062 -0.730 0.00 0.00 +0.150 HD ATOM 66 O LIG 1 10.705 2.336 -2.800 0.00 0.00 -0.274 OA BRANCH 64 67 ATOM 67 C LIG 1 12.173 1.446 -0.535 0.00 0.00 +0.134 C BRANCH 67 68 ATOM 68 C LIG 1 13.239 0.489 -0.015 0.00 0.00 -0.023 A ATOM 69 C LIG 1 12.936 -0.750 0.570 0.00 0.00 +0.006 A ATOM 70 C LIG 1 13.950 -1.590 1.038 0.00 0.00 +0.000 A ATOM 71 C LIG 1 15.284 -1.208 0.933 0.00 0.00 +0.000 A ATOM 72 C LIG 1 15.605 0.025 0.370 0.00 0.00 +0.000 A ATOM 73 C LIG 1 14.593 0.868 -0.095 0.00 0.00 +0.006 A ENDBRANCH 67 68 BRANCH 67 74 ATOM 74 C LIG 1 11.634 2.414 0.518 0.00 0.00 -0.023 A ATOM 75 C LIG 1 11.094 1.972 1.741 0.00 0.00 +0.006 A ATOM 76 C LIG 1 10.553 2.884 2.652 0.00 0.00 +0.000 A ATOM 77 C LIG 1 10.539 4.245 2.357 0.00 0.00 +0.000 A ATOM 78 C LIG 1 11.069 4.702 1.153 0.00 0.00 +0.000 A ATOM 79 C LIG 1 11.603 3.794 0.234 0.00 0.00 +0.006 A ENDBRANCH 67 74 ENDBRANCH 64 67 ENDBRANCH 60 63 BRANCH 52 80 ATOM 80 N LIG 1 7.388 -2.323 0.959 0.00 0.00 -0.301 N ATOM 81 H LIG 1 8.366 -2.501 1.153 0.00 0.00 +0.150 HD ATOM 82 C LIG 1 6.613 -3.412 0.622 0.00 0.00 +0.230 C ATOM 83 O LIG 1 5.530 -3.288 0.053 0.00 0.00 -0.274 OA BRANCH 82 84 ATOM 84 C LIG 1 7.158 -4.779 1.120 0.00 0.00 +0.137 C ATOM 85 C LIG 1 8.608 -5.037 0.709 0.00 0.00 +0.034 C BRANCH 84 86 ATOM 86 N LIG 1 6.242 -5.882 0.743 0.00 0.00 -0.309 NA ATOM 87 H LIG 1 5.288 -5.554 0.931 0.00 0.00 +0.122 HD ATOM 88 C LIG 1 6.303 -6.253 -0.668 0.00 0.00 +0.101 C ENDBRANCH 84 86 ENDBRANCH 82 84 ENDBRANCH 52 80 ENDBRANCH 48 49 ENDBRANCH 47 48 ENDBRANCH 46 47 ENDBRANCH 45 46 ENDBRANCH 1 45 TORSDOF 23