REMARK Name = BDB055139 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 0.565 -1.717 0.893 0.00 0.00 -0.375 OA ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.694 -1.331 -0.484 0.00 0.00 +0.188 C BRANCH 2 3 ATOM 3 C LIG 1 -0.433 -0.401 -0.954 0.00 0.00 +0.188 C BRANCH 3 4 ATOM 4 O LIG 1 -1.564 -1.110 -1.471 0.00 0.00 -0.377 OA BRANCH 4 5 ATOM 5 C LIG 1 -2.341 -1.771 -0.471 0.00 0.00 +0.161 C BRANCH 5 6 ATOM 6 C LIG 1 -3.548 -2.377 -1.178 0.00 0.00 +0.047 C BRANCH 6 7 ATOM 7 C LIG 1 -4.508 -3.086 -0.228 0.00 0.00 +0.106 C BRANCH 7 8 ATOM 8 N LIG 1 -5.418 -2.181 0.452 0.00 0.00 -0.313 N ATOM 9 H LIG 1 -5.385 -2.121 1.461 0.00 0.00 +0.149 HD ATOM 10 C LIG 1 -6.515 -1.644 -0.203 0.00 0.00 +0.238 C ATOM 11 O LIG 1 -6.740 -1.832 -1.401 0.00 0.00 -0.273 OA BRANCH 10 12 ATOM 12 C LIG 1 -7.479 -0.831 0.697 0.00 0.00 +0.189 C BRANCH 12 13 ATOM 13 C LIG 1 -8.458 -1.704 1.464 0.00 0.00 -0.018 A ATOM 14 C LIG 1 -8.876 -1.299 2.744 0.00 0.00 +0.006 A ATOM 15 C LIG 1 -9.802 -2.054 3.464 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -10.341 -3.209 2.908 0.00 0.00 +0.000 A ATOM 17 C LIG 1 -9.954 -3.612 1.632 0.00 0.00 +0.000 A ATOM 18 C LIG 1 -9.023 -2.862 0.908 0.00 0.00 +0.006 A ENDBRANCH 12 13 BRANCH 12 19 ATOM 19 N LIG 1 -8.239 0.082 -0.135 0.00 0.00 -0.299 N ATOM 20 H LIG 1 -8.707 -0.316 -0.940 0.00 0.00 +0.150 HD ATOM 21 C LIG 1 -8.171 1.449 -0.004 0.00 0.00 +0.234 C ATOM 22 O LIG 1 -7.400 2.008 0.773 0.00 0.00 -0.274 OA BRANCH 21 23 ATOM 23 C LIG 1 -9.024 2.206 -1.041 0.00 0.00 +0.162 C ATOM 24 N LIG 1 -10.340 1.642 -1.376 0.00 0.00 -0.285 N ATOM 25 C LIG 1 -10.991 2.647 -2.225 0.00 0.00 +0.077 C ATOM 26 C LIG 1 -12.524 2.662 -2.243 0.00 0.00 +0.023 C ATOM 27 C LIG 1 -13.152 1.369 -2.755 0.00 0.00 +0.007 C ATOM 28 C LIG 1 -12.541 0.066 -2.204 0.00 0.00 +0.020 C ATOM 29 C LIG 1 -12.211 0.142 -0.691 0.00 0.00 +0.162 C ATOM 30 C LIG 1 -10.432 4.005 -1.736 0.00 0.00 +0.025 C ATOM 31 C LIG 1 -11.138 1.199 -0.313 0.00 0.00 +0.237 C ATOM 32 O LIG 1 -10.979 1.569 0.851 0.00 0.00 -0.274 OA ATOM 33 C LIG 1 -9.293 3.672 -0.767 0.00 0.00 +0.034 C BRANCH 29 34 ATOM 34 N LIG 1 -13.373 0.390 0.166 0.00 0.00 -0.302 N ATOM 35 H LIG 1 -13.335 1.254 0.696 0.00 0.00 +0.150 HD ATOM 36 C LIG 1 -14.058 -0.653 0.764 0.00 0.00 +0.231 C ATOM 37 O LIG 1 -13.893 -1.831 0.447 0.00 0.00 -0.274 OA BRANCH 36 38 ATOM 38 C LIG 1 -15.094 -0.204 1.832 0.00 0.00 +0.140 C BRANCH 38 39 ATOM 39 N LIG 1 -16.079 -1.282 2.109 0.00 0.00 -0.309 NA ATOM 40 H LIG 1 -16.289 -1.728 1.214 0.00 0.00 +0.122 HD ATOM 41 C LIG 1 -15.626 -2.319 3.021 0.00 0.00 +0.101 C ENDBRANCH 38 39 BRANCH 38 42 ATOM 42 C LIG 1 -14.449 0.470 3.061 0.00 0.00 +0.025 C ATOM 43 C LIG 1 -13.186 -0.184 3.612 0.00 0.00 +0.006 C ENDBRANCH 38 42 ENDBRANCH 36 38 ENDBRANCH 29 34 BRANCH 28 44 ATOM 44 C LIG 1 -13.408 -1.178 -2.528 0.00 0.00 +0.020 C BRANCH 44 45 ATOM 45 C LIG 1 -13.453 -1.584 -4.005 0.00 0.00 +0.078 C BRANCH 45 46 ATOM 46 N LIG 1 -14.294 -0.711 -4.811 0.00 0.00 -0.330 NA ATOM 47 H LIG 1 -14.356 -1.085 -5.756 0.00 0.00 +0.118 HD ATOM 48 H LIG 1 -15.245 -0.724 -4.446 0.00 0.00 +0.118 HD ENDBRANCH 45 46 ENDBRANCH 44 45 ENDBRANCH 28 44 ENDBRANCH 21 23 ENDBRANCH 12 19 ENDBRANCH 10 12 ENDBRANCH 7 8 ENDBRANCH 6 7 ENDBRANCH 5 6 ENDBRANCH 4 5 ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 49 ATOM 49 C LIG 1 0.945 -0.715 1.848 0.00 0.00 +0.188 C BRANCH 49 50 ATOM 50 C LIG 1 2.461 -0.488 1.931 0.00 0.00 +0.188 C BRANCH 50 51 ATOM 51 O LIG 1 2.955 0.366 0.894 0.00 0.00 -0.377 OA BRANCH 51 52 ATOM 52 C LIG 1 2.772 1.758 1.153 0.00 0.00 +0.161 C BRANCH 52 53 ATOM 53 C LIG 1 3.140 2.560 -0.095 0.00 0.00 +0.047 C BRANCH 53 54 ATOM 54 C LIG 1 4.584 3.061 -0.101 0.00 0.00 +0.106 C BRANCH 54 56 ATOM 55 C LIG 1 5.839 1.252 -1.225 0.00 0.00 +0.238 C ATOM 56 N LIG 1 5.595 2.030 -0.111 0.00 0.00 -0.313 N ATOM 57 H LIG 1 6.421 2.181 0.477 0.00 0.00 +0.149 HD ATOM 58 O LIG 1 5.156 1.319 -2.248 0.00 0.00 -0.273 OA BRANCH 55 59 ATOM 59 C LIG 1 7.107 0.355 -1.140 0.00 0.00 +0.189 C BRANCH 59 60 ATOM 60 C LIG 1 7.221 -0.494 0.119 0.00 0.00 -0.018 A ATOM 61 C LIG 1 6.108 -1.252 0.536 0.00 0.00 +0.006 A ATOM 62 C LIG 1 6.189 -2.120 1.626 0.00 0.00 +0.000 A ATOM 63 C LIG 1 7.386 -2.259 2.319 0.00 0.00 +0.000 A ATOM 64 C LIG 1 8.496 -1.520 1.925 0.00 0.00 +0.000 A ATOM 65 C LIG 1 8.413 -0.645 0.839 0.00 0.00 +0.006 A ENDBRANCH 59 60 BRANCH 59 67 ATOM 66 C LIG 1 8.754 2.233 -0.917 0.00 0.00 +0.234 C ATOM 67 N LIG 1 8.300 1.102 -1.554 0.00 0.00 -0.299 N ATOM 68 H LIG 1 9.047 0.522 -1.934 0.00 0.00 +0.150 HD ATOM 69 O LIG 1 8.232 2.680 0.103 0.00 0.00 -0.274 OA BRANCH 66 77 ATOM 70 C LIG 1 12.638 0.808 0.271 0.00 0.00 +0.162 C ATOM 71 C LIG 1 13.672 1.934 0.524 0.00 0.00 +0.020 C ATOM 72 C LIG 1 14.483 2.318 -0.728 0.00 0.00 +0.007 C ATOM 73 C LIG 1 13.679 2.437 -2.026 0.00 0.00 +0.023 C ATOM 74 C LIG 1 12.329 3.147 -1.864 0.00 0.00 +0.077 C ATOM 75 C LIG 1 11.629 3.334 -3.232 0.00 0.00 +0.025 C ATOM 76 C LIG 1 10.194 2.828 -3.043 0.00 0.00 +0.034 C ATOM 77 C LIG 1 10.020 2.876 -1.535 0.00 0.00 +0.162 C ATOM 78 N LIG 1 11.331 2.485 -1.011 0.00 0.00 -0.285 N ATOM 79 C LIG 1 11.559 1.120 -0.805 0.00 0.00 +0.237 C ATOM 80 O LIG 1 10.901 0.242 -1.368 0.00 0.00 -0.274 OA BRANCH 70 82 ATOM 81 C LIG 1 12.764 -1.654 0.422 0.00 0.00 +0.231 C ATOM 82 N LIG 1 13.279 -0.460 -0.048 0.00 0.00 -0.302 N ATOM 83 H LIG 1 13.935 -0.509 -0.824 0.00 0.00 +0.150 HD ATOM 84 O LIG 1 11.887 -1.710 1.283 0.00 0.00 -0.274 OA BRANCH 81 85 ATOM 85 C LIG 1 13.447 -2.899 -0.190 0.00 0.00 +0.140 C BRANCH 85 86 ATOM 86 N LIG 1 14.845 -3.015 0.304 0.00 0.00 -0.309 NA ATOM 87 H LIG 1 15.241 -3.874 -0.071 0.00 0.00 +0.122 HD ATOM 88 C LIG 1 14.935 -3.070 1.764 0.00 0.00 +0.101 C ENDBRANCH 85 86 BRANCH 85 90 ATOM 89 C LIG 1 11.373 -4.218 -0.833 0.00 0.00 +0.006 C ATOM 90 C LIG 1 12.636 -4.191 0.025 0.00 0.00 +0.025 C ENDBRANCH 85 90 ENDBRANCH 81 85 ENDBRANCH 70 82 BRANCH 71 91 ATOM 91 C LIG 1 14.598 1.562 1.709 0.00 0.00 +0.020 C BRANCH 91 92 ATOM 92 C LIG 1 15.594 2.642 2.148 0.00 0.00 +0.078 C BRANCH 92 93 ATOM 93 N LIG 1 14.948 3.867 2.604 0.00 0.00 -0.330 NA ATOM 94 H LIG 1 14.409 4.289 1.851 0.00 0.00 +0.118 HD ATOM 95 H LIG 1 14.280 3.644 3.344 0.00 0.00 +0.118 HD ENDBRANCH 92 93 ENDBRANCH 91 92 ENDBRANCH 71 91 ENDBRANCH 66 77 ENDBRANCH 59 67 ENDBRANCH 55 59 ENDBRANCH 54 56 ENDBRANCH 53 54 ENDBRANCH 52 53 ENDBRANCH 51 52 ENDBRANCH 50 51 ENDBRANCH 49 50 ENDBRANCH 1 49 TORSDOF 36