REMARK Name = BDB057765 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.211 1.603 2.379 0.00 0.00 -0.069 C ATOM 2 C LIG 1 0.157 1.601 1.804 0.00 0.00 -0.013 C ENDROOT BRANCH 2 3 ATOM 3 C LIG 1 -1.191 1.579 1.060 0.00 0.00 -0.013 C ATOM 4 C LIG 1 -2.234 1.536 0.466 0.00 0.00 -0.069 C BRANCH 4 5 ATOM 5 C LIG 1 -3.497 1.457 -0.282 0.00 0.00 +0.195 C BRANCH 5 6 ATOM 6 N LIG 1 -4.319 0.337 0.183 0.00 0.00 -0.318 N ATOM 7 C LIG 1 -4.109 -0.968 -0.264 0.00 0.00 +0.035 A ATOM 8 C LIG 1 -5.027 -2.000 0.032 0.00 0.00 -0.006 A ATOM 9 C LIG 1 -4.792 -3.324 -0.394 0.00 0.00 +0.007 A ATOM 10 C LIG 1 -3.650 -3.650 -1.114 0.00 0.00 +0.000 A ATOM 11 C LIG 1 -2.731 -2.656 -1.409 0.00 0.00 +0.002 A ATOM 12 C LIG 1 -6.302 -1.710 0.799 0.00 0.00 +0.106 C ATOM 13 C LIG 1 -6.165 -0.433 1.617 0.00 0.00 +0.046 C ATOM 14 C LIG 1 -2.960 -1.340 -0.987 0.00 0.00 +0.023 A ATOM 15 C LIG 1 -5.623 0.688 0.750 0.00 0.00 +0.108 C BRANCH 12 16 ATOM 16 N LIG 1 -7.420 -1.639 -0.135 0.00 0.00 -0.307 N ATOM 17 H LIG 1 -7.381 -0.922 -0.849 0.00 0.00 +0.149 HD ATOM 18 C LIG 1 -8.256 -2.704 -0.373 0.00 0.00 +0.234 C ATOM 19 O LIG 1 -8.279 -3.719 0.323 0.00 0.00 -0.274 OA BRANCH 18 20 ATOM 20 C LIG 1 -9.119 -2.586 -1.648 0.00 0.00 +0.162 C ATOM 21 N LIG 1 -9.105 -1.249 -2.265 0.00 0.00 -0.288 N ATOM 22 C LIG 1 -9.866 -0.150 -1.927 0.00 0.00 +0.237 C ATOM 23 O LIG 1 -9.733 0.922 -2.527 0.00 0.00 -0.274 OA ATOM 24 C LIG 1 -8.254 -1.219 -3.445 0.00 0.00 +0.109 C ATOM 25 C LIG 1 -7.551 -2.565 -3.460 0.00 0.00 +0.021 C ATOM 26 C LIG 1 -8.536 -3.483 -2.743 0.00 0.00 +0.033 C BRANCH 22 27 ATOM 27 C LIG 1 -10.942 -0.299 -0.825 0.00 0.00 +0.162 C BRANCH 27 28 ATOM 28 C LIG 1 -12.244 -0.915 -1.400 0.00 0.00 +0.018 C ATOM 29 C LIG 1 -12.855 -0.113 -2.571 0.00 0.00 +0.006 C ATOM 30 C LIG 1 -14.344 -0.400 -2.793 0.00 0.00 +0.000 C ATOM 31 C LIG 1 -14.742 -1.789 -2.319 0.00 0.00 +0.000 C ATOM 32 C LIG 1 -14.481 -1.971 -0.825 0.00 0.00 +0.000 C ATOM 33 C LIG 1 -13.293 -1.155 -0.304 0.00 0.00 +0.006 C ENDBRANCH 27 28 BRANCH 27 34 ATOM 34 N LIG 1 -11.171 1.026 -0.242 0.00 0.00 -0.302 N ATOM 35 H LIG 1 -11.493 1.734 -0.892 0.00 0.00 +0.150 HD ATOM 36 C LIG 1 -10.352 1.488 0.768 0.00 0.00 +0.230 C ATOM 37 O LIG 1 -9.502 0.792 1.317 0.00 0.00 -0.274 OA BRANCH 36 38 ATOM 38 C LIG 1 -10.587 2.969 1.136 0.00 0.00 +0.137 C ATOM 39 C LIG 1 -9.758 3.848 0.205 0.00 0.00 +0.034 C BRANCH 38 40 ATOM 40 N LIG 1 -10.187 3.233 2.534 0.00 0.00 -0.309 NA ATOM 41 H LIG 1 -9.295 2.752 2.690 0.00 0.00 +0.122 HD ATOM 42 C LIG 1 -11.164 2.699 3.478 0.00 0.00 +0.101 C ENDBRANCH 38 40 ENDBRANCH 36 38 ENDBRANCH 27 34 ENDBRANCH 22 27 ENDBRANCH 18 20 ENDBRANCH 12 16 ENDBRANCH 5 6 ENDBRANCH 4 5 ENDBRANCH 2 3 BRANCH 1 43 ATOM 43 C LIG 1 2.487 1.618 3.115 0.00 0.00 +0.195 C BRANCH 43 50 ATOM 44 C LIG 1 5.945 -0.174 1.146 0.00 0.00 +0.106 C ATOM 45 C LIG 1 5.921 0.164 2.617 0.00 0.00 -0.006 A ATOM 46 C LIG 1 4.744 0.622 3.252 0.00 0.00 +0.035 A ATOM 47 C LIG 1 4.847 0.908 4.627 0.00 0.00 +0.023 A ATOM 48 C LIG 1 6.054 0.791 5.330 0.00 0.00 +0.002 A ATOM 49 C LIG 1 7.201 0.364 4.680 0.00 0.00 +0.000 A ATOM 50 N LIG 1 3.523 0.730 2.547 0.00 0.00 -0.318 N ATOM 51 C LIG 1 3.618 0.679 1.080 0.00 0.00 +0.108 C ATOM 52 C LIG 1 7.136 0.048 3.331 0.00 0.00 +0.007 A ATOM 53 C LIG 1 4.543 -0.432 0.622 0.00 0.00 +0.046 C BRANCH 44 55 ATOM 54 C LIG 1 7.289 0.678 -0.758 0.00 0.00 +0.234 C ATOM 55 N LIG 1 6.611 0.901 0.420 0.00 0.00 -0.307 N ATOM 56 H LIG 1 6.679 1.794 0.888 0.00 0.00 +0.149 HD ATOM 57 O LIG 1 7.267 -0.394 -1.355 0.00 0.00 -0.274 OA BRANCH 54 60 ATOM 58 C LIG 1 10.314 0.943 -1.981 0.00 0.00 +0.237 C ATOM 59 N LIG 1 9.107 1.561 -2.226 0.00 0.00 -0.288 N ATOM 60 C LIG 1 8.072 1.914 -1.254 0.00 0.00 +0.162 C ATOM 61 C LIG 1 7.145 2.851 -2.027 0.00 0.00 +0.033 C ATOM 62 C LIG 1 7.252 2.331 -3.458 0.00 0.00 +0.021 C ATOM 63 C LIG 1 8.713 1.924 -3.574 0.00 0.00 +0.109 C ATOM 64 O LIG 1 11.102 0.668 -2.894 0.00 0.00 -0.274 OA BRANCH 58 65 ATOM 65 C LIG 1 10.700 0.647 -0.514 0.00 0.00 +0.162 C BRANCH 65 66 ATOM 66 C LIG 1 11.366 1.886 0.140 0.00 0.00 +0.018 C ATOM 67 C LIG 1 12.742 2.230 -0.476 0.00 0.00 +0.006 C ATOM 68 C LIG 1 13.546 3.147 0.439 0.00 0.00 +0.000 C ATOM 69 C LIG 1 13.855 2.481 1.782 0.00 0.00 +0.000 C ATOM 70 C LIG 1 12.818 1.434 2.196 0.00 0.00 +0.000 C ATOM 71 C LIG 1 11.426 1.777 1.682 0.00 0.00 +0.006 C ENDBRANCH 65 66 BRANCH 65 73 ATOM 72 C LIG 1 11.462 -1.557 0.369 0.00 0.00 +0.230 C ATOM 73 N LIG 1 11.567 -0.527 -0.538 0.00 0.00 -0.302 N ATOM 74 H LIG 1 12.102 -0.653 -1.390 0.00 0.00 +0.150 HD ATOM 75 O LIG 1 10.735 -1.485 1.361 0.00 0.00 -0.274 OA BRANCH 72 76 ATOM 76 C LIG 1 12.398 -2.762 0.082 0.00 0.00 +0.137 C ATOM 77 C LIG 1 12.131 -3.394 -1.285 0.00 0.00 +0.034 C BRANCH 76 79 ATOM 78 C LIG 1 11.195 -4.599 1.211 0.00 0.00 +0.101 C ATOM 79 N LIG 1 12.370 -3.731 1.205 0.00 0.00 -0.309 NA ATOM 80 H LIG 1 12.348 -3.179 2.070 0.00 0.00 +0.122 HD ENDBRANCH 76 79 ENDBRANCH 72 76 ENDBRANCH 65 73 ENDBRANCH 58 65 ENDBRANCH 54 60 ENDBRANCH 44 55 ENDBRANCH 43 50 ENDBRANCH 1 43 TORSDOF 19