REMARK Name = BDB006013 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.577 -0.394 -2.463 0.00 0.00 +0.037 A ATOM 2 C LIG 1 0.419 0.242 -2.000 0.00 0.00 +0.046 A ATOM 3 C LIG 1 -0.660 0.477 -2.865 0.00 0.00 +0.037 A ATOM 4 C LIG 1 -0.575 0.050 -4.198 0.00 0.00 +0.023 A ATOM 5 C LIG 1 0.574 -0.584 -4.667 0.00 0.00 +0.004 A ATOM 6 C LIG 1 1.647 -0.799 -3.804 0.00 0.00 +0.023 A ENDROOT BRANCH 1 18 ATOM 7 C LIG 1 5.533 -0.727 2.433 0.00 0.00 +0.176 C ATOM 8 C LIG 1 6.739 -1.687 2.196 0.00 0.00 +0.238 C ATOM 9 O LIG 1 7.806 -1.410 2.777 0.00 0.00 -0.273 OA ATOM 10 N LIG 1 6.750 -2.752 1.330 0.00 0.00 -0.285 N ATOM 11 C LIG 1 5.646 -3.253 0.518 0.00 0.00 +0.078 C ATOM 12 C LIG 1 5.963 -4.731 0.290 0.00 0.00 +0.025 C ATOM 13 C LIG 1 7.476 -4.779 0.302 0.00 0.00 +0.034 C ATOM 14 C LIG 1 5.528 -2.473 -0.794 0.00 0.00 +0.041 C ATOM 15 C LIG 1 5.321 -0.974 -0.579 0.00 0.00 +0.111 C ATOM 16 N LIG 1 4.130 -0.686 0.217 0.00 0.00 -0.283 N ATOM 17 C LIG 1 2.825 -0.570 -0.302 0.00 0.00 +0.307 C ATOM 18 N LIG 1 2.731 -0.621 -1.676 0.00 0.00 -0.269 N ATOM 19 H LIG 1 3.490 -1.057 -2.164 0.00 0.00 +0.156 HD ATOM 20 O LIG 1 1.859 -0.470 0.448 0.00 0.00 -0.252 OA ATOM 21 C LIG 1 7.881 -3.713 1.334 0.00 0.00 +0.162 C ATOM 22 C LIG 1 4.193 -0.833 1.685 0.00 0.00 +0.141 C BRANCH 7 24 ATOM 23 C LIG 1 5.554 1.653 3.138 0.00 0.00 +0.230 C ATOM 24 N LIG 1 6.094 0.641 2.372 0.00 0.00 -0.301 N ATOM 25 H LIG 1 7.092 0.691 2.208 0.00 0.00 +0.150 HD ATOM 26 O LIG 1 4.514 1.495 3.780 0.00 0.00 -0.274 OA BRANCH 23 27 ATOM 27 C LIG 1 6.280 3.028 3.109 0.00 0.00 +0.137 C ATOM 28 C LIG 1 7.715 3.017 2.598 0.00 0.00 +0.034 C BRANCH 27 30 ATOM 29 C LIG 1 6.968 3.044 5.473 0.00 0.00 +0.101 C ATOM 30 N LIG 1 6.167 3.681 4.436 0.00 0.00 -0.309 NA ATOM 31 H LIG 1 5.178 3.604 4.704 0.00 0.00 +0.122 HD ENDBRANCH 27 30 ENDBRANCH 23 27 ENDBRANCH 7 24 BRANCH 21 32 ATOM 32 C LIG 1 9.302 -3.244 0.934 0.00 0.00 +0.234 C ATOM 33 N LIG 1 9.398 -1.942 0.492 0.00 0.00 -0.303 N ATOM 34 H LIG 1 8.785 -1.327 1.013 0.00 0.00 +0.150 HD ATOM 35 O LIG 1 10.253 -4.022 0.966 0.00 0.00 -0.274 OA BRANCH 33 36 ATOM 36 C LIG 1 10.707 -1.372 0.195 0.00 0.00 +0.134 C BRANCH 36 37 ATOM 37 C LIG 1 10.636 0.150 0.273 0.00 0.00 -0.023 A ATOM 38 C LIG 1 11.278 0.820 1.328 0.00 0.00 +0.006 A ATOM 39 C LIG 1 11.247 2.216 1.414 0.00 0.00 +0.000 A ATOM 40 C LIG 1 10.586 2.961 0.445 0.00 0.00 +0.000 A ATOM 41 C LIG 1 9.921 2.311 -0.594 0.00 0.00 +0.000 A ATOM 42 C LIG 1 9.930 0.919 -0.674 0.00 0.00 +0.006 A ENDBRANCH 36 37 BRANCH 36 43 ATOM 43 C LIG 1 11.297 -1.856 -1.129 0.00 0.00 -0.023 A ATOM 44 C LIG 1 10.502 -2.164 -2.246 0.00 0.00 +0.006 A ATOM 45 C LIG 1 11.084 -2.556 -3.459 0.00 0.00 +0.000 A ATOM 46 C LIG 1 12.470 -2.657 -3.563 0.00 0.00 +0.000 A ATOM 47 C LIG 1 13.276 -2.364 -2.462 0.00 0.00 +0.000 A ATOM 48 C LIG 1 12.695 -1.957 -1.260 0.00 0.00 +0.006 A ENDBRANCH 36 43 ENDBRANCH 33 36 ENDBRANCH 21 32 ENDBRANCH 1 18 BRANCH 3 49 ATOM 49 N LIG 1 -1.833 1.178 -2.505 0.00 0.00 -0.269 N ATOM 50 H LIG 1 -2.519 1.259 -3.231 0.00 0.00 +0.156 HD ATOM 51 C LIG 1 -2.226 1.606 -1.254 0.00 0.00 +0.307 C ATOM 52 N LIG 1 -3.272 2.548 -1.266 0.00 0.00 -0.283 N ATOM 53 C LIG 1 -3.732 3.083 0.030 0.00 0.00 +0.141 C ATOM 54 C LIG 1 -5.074 2.519 0.527 0.00 0.00 +0.176 C ATOM 55 C LIG 1 -6.239 3.153 -0.256 0.00 0.00 +0.238 C ATOM 56 O LIG 1 -6.567 4.331 -0.111 0.00 0.00 -0.273 OA ATOM 57 N LIG 1 -6.811 2.358 -1.257 0.00 0.00 -0.285 N ATOM 58 C LIG 1 -6.411 2.636 -2.632 0.00 0.00 +0.078 C ATOM 59 C LIG 1 -7.478 1.913 -3.450 0.00 0.00 +0.025 C ATOM 60 C LIG 1 -8.753 2.229 -2.679 0.00 0.00 +0.034 C ATOM 61 C LIG 1 -5.004 2.184 -3.026 0.00 0.00 +0.041 C ATOM 62 C LIG 1 -8.286 2.314 -1.222 0.00 0.00 +0.162 C ATOM 63 C LIG 1 -3.904 3.092 -2.471 0.00 0.00 +0.111 C ATOM 64 O LIG 1 -1.713 1.227 -0.209 0.00 0.00 -0.252 OA BRANCH 54 65 ATOM 65 N LIG 1 -5.094 1.057 0.523 0.00 0.00 -0.301 N ATOM 66 H LIG 1 -5.313 0.607 -0.358 0.00 0.00 +0.150 HD ATOM 67 C LIG 1 -5.128 0.322 1.681 0.00 0.00 +0.230 C ATOM 68 O LIG 1 -5.184 0.856 2.792 0.00 0.00 -0.274 OA BRANCH 67 69 ATOM 69 C LIG 1 -4.982 -1.222 1.539 0.00 0.00 +0.137 C ATOM 70 C LIG 1 -5.295 -1.819 0.169 0.00 0.00 +0.034 C BRANCH 69 71 ATOM 71 N LIG 1 -5.720 -1.906 2.635 0.00 0.00 -0.309 NA ATOM 72 H LIG 1 -5.444 -1.419 3.493 0.00 0.00 +0.122 HD ATOM 73 C LIG 1 -7.173 -1.808 2.516 0.00 0.00 +0.101 C ENDBRANCH 69 71 ENDBRANCH 67 69 ENDBRANCH 54 65 BRANCH 62 74 ATOM 74 C LIG 1 -8.802 1.147 -0.361 0.00 0.00 +0.234 C ATOM 75 N LIG 1 -10.173 1.135 -0.211 0.00 0.00 -0.303 N ATOM 76 H LIG 1 -10.711 1.939 -0.510 0.00 0.00 +0.150 HD ATOM 77 O LIG 1 -8.062 0.323 0.170 0.00 0.00 -0.274 OA BRANCH 75 78 ATOM 78 C LIG 1 -10.812 0.256 0.758 0.00 0.00 +0.134 C BRANCH 78 79 ATOM 79 C LIG 1 -12.130 0.894 1.189 0.00 0.00 -0.023 A ATOM 80 C LIG 1 -13.342 0.647 0.523 0.00 0.00 +0.006 A ATOM 81 C LIG 1 -14.516 1.291 0.921 0.00 0.00 +0.000 A ATOM 82 C LIG 1 -14.491 2.197 1.981 0.00 0.00 +0.000 A ATOM 83 C LIG 1 -13.296 2.464 2.641 0.00 0.00 +0.000 A ATOM 84 C LIG 1 -12.122 1.821 2.247 0.00 0.00 +0.006 A ENDBRANCH 78 79 BRANCH 78 85 ATOM 85 C LIG 1 -10.933 -1.191 0.285 0.00 0.00 -0.023 A ATOM 86 C LIG 1 -10.978 -1.547 -1.073 0.00 0.00 +0.006 A ATOM 87 C LIG 1 -11.095 -2.885 -1.458 0.00 0.00 +0.000 A ATOM 88 C LIG 1 -11.162 -3.889 -0.490 0.00 0.00 +0.000 A ATOM 89 C LIG 1 -11.135 -3.552 0.861 0.00 0.00 +0.000 A ATOM 90 C LIG 1 -11.027 -2.214 1.246 0.00 0.00 +0.006 A ENDBRANCH 78 85 ENDBRANCH 75 78 ENDBRANCH 62 74 ENDBRANCH 3 49 TORSDOF 16