REMARK Name = BDB012043 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.155 3.557 2.740 0.00 0.00 +0.040 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.080 2.695 2.630 0.00 0.00 -0.047 A ATOM 3 C LIG 1 -1.272 3.222 2.113 0.00 0.00 +0.004 A ATOM 4 C LIG 1 -2.421 2.430 2.026 0.00 0.00 +0.013 A ATOM 5 C LIG 1 -2.389 1.101 2.466 0.00 0.00 +0.037 A ATOM 6 C LIG 1 -1.191 0.565 2.958 0.00 0.00 +0.013 A ATOM 7 C LIG 1 -0.044 1.356 3.038 0.00 0.00 +0.004 A BRANCH 5 8 ATOM 8 C LIG 1 -3.584 0.214 2.421 0.00 0.00 +0.244 C ATOM 9 N LIG 1 -4.820 0.831 2.454 0.00 0.00 -0.307 N ATOM 10 H LIG 1 -4.872 1.826 2.635 0.00 0.00 +0.149 HD ATOM 11 O LIG 1 -3.459 -1.007 2.406 0.00 0.00 -0.270 OA BRANCH 9 12 ATOM 12 C LIG 1 -6.032 0.041 2.511 0.00 0.00 +0.093 C ATOM 13 C LIG 1 -6.384 -0.662 1.196 0.00 0.00 +0.131 C ATOM 14 N LIG 1 -7.815 -0.908 1.304 0.00 0.00 -0.287 N ATOM 15 C LIG 1 -8.372 -2.025 0.716 0.00 0.00 +0.237 C ATOM 16 O LIG 1 -7.759 -2.651 -0.155 0.00 0.00 -0.274 OA ATOM 17 C LIG 1 -8.441 0.036 2.244 0.00 0.00 +0.164 C ATOM 18 C LIG 1 -7.274 0.884 2.777 0.00 0.00 +0.055 C BRANCH 17 19 ATOM 19 C LIG 1 -9.466 0.977 1.584 0.00 0.00 +0.234 C ATOM 20 N LIG 1 -9.136 1.380 0.310 0.00 0.00 -0.307 N ATOM 21 H LIG 1 -8.453 0.819 -0.184 0.00 0.00 +0.149 HD ATOM 22 O LIG 1 -10.405 1.437 2.230 0.00 0.00 -0.274 OA BRANCH 20 23 ATOM 23 C LIG 1 -10.003 2.246 -0.487 0.00 0.00 +0.103 C ATOM 24 C LIG 1 -9.592 2.244 -1.959 0.00 0.00 -0.024 A ATOM 25 C LIG 1 -9.536 3.435 -2.716 0.00 0.00 -0.042 A ATOM 26 C LIG 1 -9.156 3.388 -4.069 0.00 0.00 +0.004 A ATOM 27 C LIG 1 -8.871 2.173 -4.687 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -8.969 0.989 -3.961 0.00 0.00 +0.000 A ATOM 29 C LIG 1 -9.842 4.778 -2.106 0.00 0.00 +0.035 C ATOM 30 C LIG 1 -10.662 4.662 -0.828 0.00 0.00 +0.007 C ATOM 31 C LIG 1 -9.334 1.026 -2.614 0.00 0.00 +0.006 A ATOM 32 C LIG 1 -10.008 3.664 0.115 0.00 0.00 +0.027 C ENDBRANCH 20 23 ENDBRANCH 17 19 BRANCH 15 33 ATOM 33 C LIG 1 -9.768 -2.522 1.181 0.00 0.00 +0.164 C BRANCH 33 34 ATOM 34 N LIG 1 -10.446 -3.006 -0.029 0.00 0.00 -0.302 N ATOM 35 H LIG 1 -9.985 -3.773 -0.507 0.00 0.00 +0.150 HD ATOM 36 C LIG 1 -11.171 -2.151 -0.828 0.00 0.00 +0.230 C ATOM 37 O LIG 1 -11.361 -0.971 -0.539 0.00 0.00 -0.274 OA BRANCH 36 38 ATOM 38 C LIG 1 -11.719 -2.802 -2.118 0.00 0.00 +0.137 C ATOM 39 C LIG 1 -10.590 -2.943 -3.138 0.00 0.00 +0.034 C BRANCH 38 40 ATOM 40 N LIG 1 -12.790 -1.974 -2.713 0.00 0.00 -0.309 NA ATOM 41 H LIG 1 -12.501 -0.993 -2.646 0.00 0.00 +0.122 HD ATOM 42 C LIG 1 -14.051 -2.125 -1.994 0.00 0.00 +0.101 C ENDBRANCH 38 40 ENDBRANCH 36 38 ENDBRANCH 33 34 BRANCH 33 43 ATOM 43 C LIG 1 -9.698 -3.657 2.260 0.00 0.00 -0.011 C ATOM 44 C LIG 1 -11.127 -4.149 2.581 0.00 0.00 +0.013 C ATOM 45 C LIG 1 -8.872 -4.872 1.793 0.00 0.00 +0.013 C ATOM 46 C LIG 1 -9.086 -3.151 3.578 0.00 0.00 +0.013 C ENDBRANCH 33 43 ENDBRANCH 15 33 ENDBRANCH 9 12 ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 47 ATOM 47 C LIG 1 1.970 3.633 1.445 0.00 0.00 +0.040 C BRANCH 47 51 ATOM 48 C LIG 1 4.360 0.128 0.593 0.00 0.00 -0.045 A ATOM 49 C LIG 1 4.736 1.013 1.610 0.00 0.00 +0.004 A ATOM 50 C LIG 1 3.958 2.138 1.892 0.00 0.00 +0.004 A ATOM 51 C LIG 1 2.790 2.396 1.164 0.00 0.00 -0.047 A ATOM 52 C LIG 1 2.399 1.491 0.172 0.00 0.00 +0.004 A ATOM 53 C LIG 1 3.178 0.370 -0.115 0.00 0.00 +0.004 A BRANCH 48 54 ATOM 54 C LIG 1 5.251 -1.038 0.218 0.00 0.00 +0.067 C BRANCH 54 55 ATOM 55 C LIG 1 6.247 -0.641 -0.880 0.00 0.00 +0.163 C BRANCH 55 56 ATOM 56 C LIG 1 7.394 0.232 -0.332 0.00 0.00 +0.237 C ATOM 57 N LIG 1 7.739 1.288 -1.199 0.00 0.00 -0.284 N ATOM 58 C LIG 1 9.153 1.684 -1.223 0.00 0.00 +0.167 C ATOM 59 C LIG 1 9.534 2.451 0.046 0.00 0.00 +0.067 C ATOM 60 C LIG 1 8.489 3.493 0.407 0.00 0.00 -0.040 A ATOM 61 C LIG 1 7.198 3.459 -0.164 0.00 0.00 -0.027 A ATOM 62 C LIG 1 6.254 4.425 0.215 0.00 0.00 +0.005 A ATOM 63 C LIG 1 6.572 5.395 1.165 0.00 0.00 +0.000 A ATOM 64 C LIG 1 7.842 5.416 1.739 0.00 0.00 +0.000 A ATOM 65 C LIG 1 8.796 4.470 1.365 0.00 0.00 +0.004 A ATOM 66 C LIG 1 6.830 2.425 -1.214 0.00 0.00 +0.144 C ATOM 67 O LIG 1 8.104 -0.105 0.612 0.00 0.00 -0.274 OA BRANCH 58 68 ATOM 68 C LIG 1 10.014 0.454 -1.615 0.00 0.00 +0.234 C ATOM 69 N LIG 1 11.338 0.487 -1.239 0.00 0.00 -0.307 N ATOM 70 H LIG 1 11.629 1.106 -0.494 0.00 0.00 +0.149 HD ATOM 71 O LIG 1 9.555 -0.460 -2.307 0.00 0.00 -0.274 OA BRANCH 69 72 ATOM 72 C LIG 1 12.196 -0.674 -1.446 0.00 0.00 +0.103 C ATOM 73 C LIG 1 13.662 -0.264 -1.447 0.00 0.00 -0.024 A ATOM 74 C LIG 1 14.640 -1.040 -0.791 0.00 0.00 -0.042 A ATOM 75 C LIG 1 15.985 -0.635 -0.825 0.00 0.00 +0.004 A ATOM 76 C LIG 1 16.369 0.502 -1.532 0.00 0.00 +0.000 A ATOM 77 C LIG 1 15.416 1.250 -2.216 0.00 0.00 +0.000 A ATOM 78 C LIG 1 14.281 -2.282 -0.014 0.00 0.00 +0.035 C ATOM 79 C LIG 1 12.916 -2.846 -0.397 0.00 0.00 +0.007 C ATOM 80 C LIG 1 14.074 0.868 -2.177 0.00 0.00 +0.006 A ATOM 81 C LIG 1 11.873 -1.742 -0.385 0.00 0.00 +0.027 C ENDBRANCH 69 72 ENDBRANCH 58 68 ENDBRANCH 55 56 BRANCH 55 83 ATOM 82 C LIG 1 7.263 -2.953 -1.031 0.00 0.00 +0.230 C ATOM 83 N LIG 1 6.936 -1.729 -1.599 0.00 0.00 -0.302 N ATOM 84 H LIG 1 7.643 -1.381 -2.244 0.00 0.00 +0.150 HD ATOM 85 O LIG 1 6.758 -3.364 0.009 0.00 0.00 -0.274 OA BRANCH 82 86 ATOM 86 C LIG 1 8.298 -3.748 -1.881 0.00 0.00 +0.137 C ATOM 87 C LIG 1 7.735 -4.109 -3.255 0.00 0.00 +0.034 C BRANCH 86 89 ATOM 88 C LIG 1 7.976 -6.027 -0.975 0.00 0.00 +0.101 C ATOM 89 N LIG 1 8.883 -4.905 -1.166 0.00 0.00 -0.309 NA ATOM 90 H LIG 1 9.701 -5.226 -1.679 0.00 0.00 +0.122 HD ENDBRANCH 86 89 ENDBRANCH 82 86 ENDBRANCH 55 83 ENDBRANCH 54 55 ENDBRANCH 48 54 ENDBRANCH 47 51 ENDBRANCH 1 47 TORSDOF 20