REMARK Name = BDB055214 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.016 3.014 -1.824 0.00 0.00 +0.165 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -1.677 1.331 -1.179 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -1.055 2.538 -0.951 0.00 0.00 -0.302 N ATOM 4 H LIG 1 -0.996 2.886 0.004 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 -1.508 0.674 -2.207 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -2.589 0.852 -0.032 0.00 0.00 +0.163 C BRANCH 6 8 ATOM 7 C LIG 1 -4.604 0.037 -1.207 0.00 0.00 +0.234 C ATOM 8 N LIG 1 -3.414 -0.240 -0.563 0.00 0.00 -0.302 N ATOM 9 H LIG 1 -2.884 -1.027 -0.912 0.00 0.00 +0.150 HD ATOM 10 O LIG 1 -5.139 1.142 -1.178 0.00 0.00 -0.274 OA BRANCH 7 13 ATOM 11 C LIG 1 -7.767 -0.730 -1.997 0.00 0.00 +0.237 C ATOM 12 N LIG 1 -6.515 -0.876 -2.552 0.00 0.00 -0.288 N ATOM 13 C LIG 1 -5.223 -1.181 -1.930 0.00 0.00 +0.162 C ATOM 14 C LIG 1 -4.343 -1.628 -3.108 0.00 0.00 +0.033 C ATOM 15 C LIG 1 -4.896 -0.824 -4.275 0.00 0.00 +0.021 C ATOM 16 C LIG 1 -6.389 -0.841 -4.002 0.00 0.00 +0.109 C ATOM 17 O LIG 1 -8.733 -0.588 -2.772 0.00 0.00 -0.274 OA BRANCH 11 18 ATOM 18 C LIG 1 -8.005 -0.610 -0.453 0.00 0.00 +0.165 C BRANCH 18 20 ATOM 19 C LIG 1 -10.212 -1.780 -0.484 0.00 0.00 +0.233 C ATOM 20 N LIG 1 -9.474 -0.623 -0.287 0.00 0.00 -0.302 N ATOM 21 H LIG 1 -9.960 0.193 -0.654 0.00 0.00 +0.150 HD ATOM 22 O LIG 1 -9.724 -2.906 -0.504 0.00 0.00 -0.274 OA BRANCH 19 23 ATOM 23 C LIG 1 -11.731 -1.483 -0.695 0.00 0.00 +0.091 C ATOM 24 C LIG 1 -12.357 -1.061 0.638 0.00 0.00 +0.037 C BRANCH 23 25 ATOM 25 N LIG 1 -11.821 -0.310 -1.616 0.00 0.00 -0.318 NA ATOM 26 H LIG 1 -12.776 -0.226 -1.967 0.00 0.00 +0.119 HD ATOM 27 H LIG 1 -11.238 -0.510 -2.440 0.00 0.00 +0.119 HD ENDBRANCH 23 25 BRANCH 23 29 ATOM 28 C LIG 1 -12.690 -3.883 -0.424 0.00 0.00 +0.006 C ATOM 29 C LIG 1 -12.455 -2.688 -1.343 0.00 0.00 +0.028 C ENDBRANCH 23 29 ENDBRANCH 19 23 ENDBRANCH 18 20 BRANCH 18 30 ATOM 30 C LIG 1 -7.284 -1.597 0.472 0.00 0.00 +0.088 C BRANCH 30 31 ATOM 31 C LIG 1 -7.735 -1.535 1.894 0.00 0.00 +0.061 A ATOM 32 N LIG 1 -7.356 -0.491 2.705 0.00 0.00 -0.241 NA ATOM 33 C LIG 1 -7.914 -0.729 3.869 0.00 0.00 +0.196 A ATOM 34 N LIG 1 -8.634 -1.889 3.851 0.00 0.00 -0.351 N ATOM 35 H LIG 1 -9.158 -2.273 4.624 0.00 0.00 +0.166 HD ATOM 36 C LIG 1 -8.517 -2.424 2.601 0.00 0.00 +0.107 A ENDBRANCH 30 31 ENDBRANCH 18 30 ENDBRANCH 11 18 ENDBRANCH 7 13 ENDBRANCH 6 8 BRANCH 6 37 ATOM 37 C LIG 1 -1.724 0.377 1.147 0.00 0.00 +0.067 C BRANCH 37 38 ATOM 38 C LIG 1 -2.521 0.217 2.421 0.00 0.00 -0.045 A ATOM 39 C LIG 1 -3.220 -0.969 2.681 0.00 0.00 +0.004 A ATOM 40 C LIG 1 -3.992 -1.097 3.837 0.00 0.00 +0.000 A ATOM 41 C LIG 1 -4.068 -0.043 4.745 0.00 0.00 +0.000 A ATOM 42 C LIG 1 -3.380 1.142 4.496 0.00 0.00 +0.000 A ATOM 43 C LIG 1 -2.610 1.273 3.338 0.00 0.00 +0.004 A ENDBRANCH 37 38 ENDBRANCH 6 37 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 44 ATOM 44 C LIG 1 1.355 2.349 -1.393 0.00 0.00 +0.234 C ATOM 45 N LIG 1 2.480 2.815 -2.047 0.00 0.00 -0.308 N ATOM 46 H LIG 1 2.464 3.777 -2.349 0.00 0.00 +0.149 HD ATOM 47 O LIG 1 1.417 1.431 -0.574 0.00 0.00 -0.274 OA BRANCH 45 48 ATOM 48 C LIG 1 3.817 2.288 -1.777 0.00 0.00 +0.102 C BRANCH 48 49 ATOM 49 C LIG 1 4.479 2.930 -0.515 0.00 0.00 +0.143 C BRANCH 49 50 ATOM 50 O LIG 1 3.822 4.158 -0.160 0.00 0.00 -0.389 OA ATOM 51 H LIG 1 2.914 3.920 0.107 0.00 0.00 +0.210 HD ENDBRANCH 49 50 BRANCH 49 52 ATOM 52 C LIG 1 4.466 2.011 0.712 0.00 0.00 +0.129 C BRANCH 52 53 ATOM 53 C LIG 1 5.435 0.856 0.569 0.00 0.00 +0.216 C ATOM 54 N LIG 1 5.457 0.024 1.665 0.00 0.00 -0.304 N ATOM 55 H LIG 1 4.829 0.219 2.434 0.00 0.00 +0.149 HD ATOM 56 O LIG 1 6.136 0.690 -0.424 0.00 0.00 -0.276 OA BRANCH 54 57 ATOM 57 C LIG 1 6.343 -1.133 1.780 0.00 0.00 +0.159 C BRANCH 57 58 ATOM 58 C LIG 1 7.821 -0.782 1.444 0.00 0.00 +0.234 C ATOM 59 N LIG 1 8.645 -1.810 1.047 0.00 0.00 -0.302 N ATOM 60 H LIG 1 8.225 -2.660 0.704 0.00 0.00 +0.150 HD ATOM 61 O LIG 1 8.267 0.360 1.596 0.00 0.00 -0.274 OA BRANCH 59 62 ATOM 62 C LIG 1 10.011 -1.534 0.579 0.00 0.00 +0.163 C BRANCH 62 63 ATOM 63 C LIG 1 9.899 -1.042 -0.879 0.00 0.00 +0.231 C ATOM 64 O LIG 1 10.063 -1.758 -1.863 0.00 0.00 -0.274 OA ATOM 65 N LIG 1 9.503 0.262 -1.021 0.00 0.00 -0.328 N ATOM 66 H LIG 1 9.225 0.541 -1.953 0.00 0.00 +0.145 HD ATOM 67 H LIG 1 8.967 0.688 -0.261 0.00 0.00 +0.145 HD ENDBRANCH 62 63 BRANCH 62 68 ATOM 68 C LIG 1 10.894 -2.791 0.629 0.00 0.00 +0.067 C BRANCH 68 69 ATOM 69 C LIG 1 11.195 -3.256 2.035 0.00 0.00 -0.045 A ATOM 70 C LIG 1 12.088 -2.538 2.843 0.00 0.00 +0.004 A ATOM 71 C LIG 1 12.368 -2.966 4.141 0.00 0.00 +0.000 A ATOM 72 C LIG 1 11.764 -4.117 4.643 0.00 0.00 +0.000 A ATOM 73 C LIG 1 10.877 -4.840 3.848 0.00 0.00 +0.000 A ATOM 74 C LIG 1 10.592 -4.411 2.551 0.00 0.00 +0.004 A ENDBRANCH 68 69 ENDBRANCH 62 68 ENDBRANCH 59 62 ENDBRANCH 57 58 BRANCH 57 75 ATOM 75 C LIG 1 5.733 -2.470 1.313 0.00 0.00 +0.034 C BRANCH 75 76 ATOM 76 C LIG 1 5.262 -2.728 -0.135 0.00 0.00 -0.015 C ATOM 77 C LIG 1 3.974 -1.995 -0.506 0.00 0.00 +0.007 C ATOM 78 C LIG 1 6.330 -2.549 -1.208 0.00 0.00 +0.007 C ENDBRANCH 75 76 ENDBRANCH 57 75 ENDBRANCH 54 57 ENDBRANCH 52 53 ENDBRANCH 49 52 ENDBRANCH 48 49 BRANCH 48 79 ATOM 79 C LIG 1 4.712 2.330 -3.040 0.00 0.00 +0.028 C BRANCH 79 80 ATOM 80 C LIG 1 4.864 3.614 -3.888 0.00 0.00 -0.015 C ATOM 81 C LIG 1 3.689 3.858 -4.840 0.00 0.00 +0.007 C ATOM 82 C LIG 1 5.180 4.875 -3.091 0.00 0.00 +0.007 C ENDBRANCH 79 80 ENDBRANCH 48 79 ENDBRANCH 45 48 ENDBRANCH 1 44 BRANCH 1 83 ATOM 83 C LIG 1 0.054 4.549 -1.824 0.00 0.00 +0.088 C BRANCH 83 84 ATOM 84 C LIG 1 0.516 5.156 -0.540 0.00 0.00 +0.061 A ATOM 85 N LIG 1 0.385 4.488 0.658 0.00 0.00 -0.241 NA ATOM 86 C LIG 1 0.884 5.293 1.569 0.00 0.00 +0.196 A ATOM 87 N LIG 1 1.359 6.447 1.008 0.00 0.00 -0.351 N ATOM 88 H LIG 1 1.803 7.208 1.505 0.00 0.00 +0.166 HD ATOM 89 C LIG 1 1.123 6.376 -0.336 0.00 0.00 +0.107 A ENDBRANCH 83 84 ENDBRANCH 1 83 TORSDOF 31