REMARK Name = BDB042348 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.049 -0.870 0.164 0.00 0.00 +0.244 C ATOM 2 N LIG 1 1.716 -1.190 0.057 0.00 0.00 -0.305 N ATOM 3 H LIG 1 1.502 -2.145 -0.233 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 3.464 0.272 0.340 0.00 0.00 -0.273 OA ENDROOT BRANCH 1 7 ATOM 5 N LIG 1 6.086 -2.986 -0.866 0.00 0.00 -0.296 NA ATOM 6 C LIG 1 5.319 -1.766 -0.569 0.00 0.00 +0.125 C ATOM 7 C LIG 1 3.964 -2.111 0.108 0.00 0.00 +0.217 C ATOM 8 O LIG 1 3.257 -3.223 -0.484 0.00 0.00 -0.365 OA ATOM 9 C LIG 1 3.785 -3.589 -1.754 0.00 0.00 +0.176 C ATOM 10 C LIG 1 5.278 -3.941 -1.657 0.00 0.00 +0.112 C BRANCH 5 11 ATOM 11 C LIG 1 7.397 -2.755 -1.498 0.00 0.00 +0.104 C BRANCH 11 17 ATOM 12 C LIG 1 11.776 -3.367 0.697 0.00 0.00 +0.025 C ATOM 13 C LIG 1 10.674 -3.967 -0.186 0.00 0.00 +0.065 C ATOM 14 N LIG 1 9.414 -4.124 0.563 0.00 0.00 -0.311 NA ATOM 15 H LIG 1 9.600 -4.513 1.486 0.00 0.00 +0.122 HD ATOM 16 C LIG 1 8.711 -2.839 0.718 0.00 0.00 +0.101 C ATOM 17 C LIG 1 8.490 -2.063 -0.613 0.00 0.00 +0.085 C ATOM 18 N LIG 1 9.815 -1.858 -1.277 0.00 0.00 -0.287 NA ATOM 19 C LIG 1 10.487 -3.156 -1.501 0.00 0.00 +0.103 C BRANCH 18 20 ATOM 20 C LIG 1 9.728 -1.031 -2.496 0.00 0.00 +0.181 C BRANCH 20 21 ATOM 21 C LIG 1 11.083 -0.774 -3.166 0.00 0.00 +0.234 C ATOM 22 N LIG 1 12.162 -0.268 -2.467 0.00 0.00 -0.268 N ATOM 23 C LIG 1 12.315 0.257 -1.207 0.00 0.00 +0.057 A ATOM 24 C LIG 1 13.612 0.415 -0.911 0.00 0.00 +0.048 A ATOM 25 N LIG 1 14.030 0.872 0.306 0.00 0.00 -0.324 N ATOM 26 H LIG 1 15.014 0.933 0.532 0.00 0.00 +0.169 HD ATOM 27 C LIG 1 13.154 1.189 1.319 0.00 0.00 +0.253 A ATOM 28 C LIG 1 11.693 1.115 0.974 0.00 0.00 +0.023 A ATOM 29 O LIG 1 13.554 1.506 2.434 0.00 0.00 -0.268 OA ATOM 30 C LIG 1 14.529 -0.008 -2.020 0.00 0.00 +0.023 C ATOM 31 C LIG 1 15.309 -1.275 -1.646 0.00 0.00 +0.019 C ATOM 32 C LIG 1 15.491 1.100 -2.456 0.00 0.00 +0.019 C ATOM 33 C LIG 1 11.327 0.653 -0.241 0.00 0.00 +0.034 A ATOM 34 C LIG 1 13.486 -0.307 -3.123 0.00 0.00 +0.126 C ATOM 35 O LIG 1 11.206 -1.068 -4.365 0.00 0.00 -0.274 OA BRANCH 28 36 ATOM 36 C LIG 1 10.714 1.528 2.035 0.00 0.00 +0.075 C BRANCH 36 37 ATOM 37 C LIG 1 10.504 3.026 2.107 0.00 0.00 -0.043 A ATOM 38 C LIG 1 9.515 3.650 1.331 0.00 0.00 +0.007 A ATOM 39 C LIG 1 9.337 5.035 1.396 0.00 0.00 +0.038 A ATOM 40 C LIG 1 10.149 5.795 2.231 0.00 0.00 +0.123 A ATOM 41 F LIG 1 9.978 7.123 2.285 0.00 0.00 -0.205 F ATOM 42 C LIG 1 11.137 5.199 3.002 0.00 0.00 +0.038 A ATOM 43 C LIG 1 11.312 3.817 2.942 0.00 0.00 +0.007 A ENDBRANCH 36 37 ENDBRANCH 28 36 ENDBRANCH 20 21 ENDBRANCH 18 20 ENDBRANCH 11 17 ENDBRANCH 5 11 ENDBRANCH 1 7 BRANCH 2 44 ATOM 44 C LIG 1 0.635 -0.224 0.055 0.00 0.00 +0.200 C BRANCH 44 45 ATOM 45 C LIG 1 -0.532 -0.762 -0.788 0.00 0.00 +0.233 C ATOM 46 N LIG 1 -1.726 -0.061 -0.763 0.00 0.00 -0.297 N ATOM 47 C LIG 1 -2.829 -0.551 -1.591 0.00 0.00 +0.126 C ATOM 48 C LIG 1 -4.175 0.201 -1.376 0.00 0.00 +0.071 C ATOM 49 C LIG 1 -5.274 -0.572 -2.116 0.00 0.00 +0.026 C ATOM 50 N LIG 1 -4.402 0.379 0.073 0.00 0.00 -0.295 NA ATOM 51 C LIG 1 -3.329 1.202 0.679 0.00 0.00 +0.103 C ATOM 52 C LIG 1 -1.970 1.192 -0.058 0.00 0.00 +0.123 C ATOM 53 O LIG 1 -0.401 -1.789 -1.464 0.00 0.00 -0.274 OA BRANCH 50 54 ATOM 54 C LIG 1 -5.733 0.866 0.484 0.00 0.00 +0.105 C BRANCH 54 55 ATOM 55 C LIG 1 -6.721 -0.270 0.890 0.00 0.00 +0.085 C ATOM 56 N LIG 1 -8.059 0.346 1.133 0.00 0.00 -0.287 NA ATOM 57 C LIG 1 -8.627 -0.067 2.427 0.00 0.00 +0.103 C ATOM 58 C LIG 1 -7.629 0.180 3.594 0.00 0.00 +0.065 C ATOM 59 C LIG 1 -8.237 -0.288 4.919 0.00 0.00 +0.025 C ATOM 60 N LIG 1 -6.298 -0.431 3.409 0.00 0.00 -0.311 NA ATOM 61 H LIG 1 -6.088 -1.101 4.148 0.00 0.00 +0.122 HD ATOM 62 C LIG 1 -6.174 -1.089 2.103 0.00 0.00 +0.101 C BRANCH 56 63 ATOM 63 C LIG 1 -8.986 0.107 0.008 0.00 0.00 +0.181 C BRANCH 63 64 ATOM 64 C LIG 1 -10.255 0.992 0.064 0.00 0.00 +0.234 C ATOM 65 N LIG 1 -11.304 0.573 -0.759 0.00 0.00 -0.268 N ATOM 66 C LIG 1 -12.550 1.153 -0.865 0.00 0.00 +0.057 A ATOM 67 C LIG 1 -13.299 0.550 -1.794 0.00 0.00 +0.048 A ATOM 68 N LIG 1 -14.572 0.962 -2.071 0.00 0.00 -0.324 N ATOM 69 H LIG 1 -15.125 0.513 -2.789 0.00 0.00 +0.169 HD ATOM 70 C LIG 1 -15.170 2.021 -1.423 0.00 0.00 +0.253 A ATOM 71 C LIG 1 -14.354 2.684 -0.346 0.00 0.00 +0.023 A ATOM 72 O LIG 1 -16.296 2.400 -1.725 0.00 0.00 -0.268 OA ATOM 73 C LIG 1 -12.591 -0.585 -2.473 0.00 0.00 +0.023 C ATOM 74 C LIG 1 -12.366 -0.300 -3.961 0.00 0.00 +0.019 C ATOM 75 C LIG 1 -13.324 -1.917 -2.286 0.00 0.00 +0.019 C ATOM 76 C LIG 1 -13.093 2.258 -0.121 0.00 0.00 +0.034 A ATOM 77 C LIG 1 -11.243 -0.573 -1.697 0.00 0.00 +0.126 C ATOM 78 O LIG 1 -10.312 2.003 0.767 0.00 0.00 -0.274 OA BRANCH 71 79 ATOM 79 C LIG 1 -14.989 3.824 0.398 0.00 0.00 +0.075 C BRANCH 79 80 ATOM 80 C LIG 1 -15.853 3.367 1.554 0.00 0.00 -0.043 A ATOM 81 C LIG 1 -17.225 3.135 1.367 0.00 0.00 +0.007 A ATOM 82 C LIG 1 -18.020 2.699 2.426 0.00 0.00 +0.038 A ATOM 83 C LIG 1 -17.443 2.489 3.673 0.00 0.00 +0.123 A ATOM 84 F LIG 1 -18.205 2.072 4.692 0.00 0.00 -0.205 F ATOM 85 C LIG 1 -16.086 2.702 3.878 0.00 0.00 +0.038 A ATOM 86 C LIG 1 -15.289 3.141 2.820 0.00 0.00 +0.007 A ENDBRANCH 79 80 ENDBRANCH 71 79 ENDBRANCH 63 64 ENDBRANCH 56 63 ENDBRANCH 54 55 ENDBRANCH 50 54 ENDBRANCH 44 45 ENDBRANCH 2 44 TORSDOF 15