REMARK Name = BDB044668 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.599 1.656 4.277 0.00 0.00 +0.252 C ATOM 2 N LIG 1 -1.307 2.044 4.025 0.00 0.00 -0.236 N ATOM 3 H LIG 1 -0.882 2.666 4.695 0.00 0.00 +0.160 HD ATOM 4 O LIG 1 -3.172 1.995 5.311 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 12 ATOM 5 C LIG 1 -6.682 1.303 -1.824 0.00 0.00 +0.237 C ATOM 6 N LIG 1 -6.115 0.632 -0.729 0.00 0.00 -0.284 N ATOM 7 C LIG 1 -6.366 -0.799 -0.416 0.00 0.00 +0.167 C ATOM 8 C LIG 1 -5.155 -1.505 0.220 0.00 0.00 +0.067 C ATOM 9 C LIG 1 -4.593 -0.703 1.359 0.00 0.00 -0.040 A ATOM 10 C LIG 1 -4.498 0.686 1.178 0.00 0.00 -0.026 A ATOM 11 C LIG 1 -3.859 1.460 2.152 0.00 0.00 +0.018 A ATOM 12 C LIG 1 -3.336 0.845 3.293 0.00 0.00 +0.037 A ATOM 13 C LIG 1 -3.478 -0.528 3.499 0.00 0.00 +0.013 A ATOM 14 C LIG 1 -4.101 -1.307 2.522 0.00 0.00 +0.005 A ATOM 15 C LIG 1 -4.968 1.301 -0.114 0.00 0.00 +0.144 C ATOM 16 O LIG 1 -6.074 2.235 -2.356 0.00 0.00 -0.274 OA BRANCH 7 17 ATOM 17 C LIG 1 -7.641 -0.998 0.445 0.00 0.00 +0.234 C ATOM 18 N LIG 1 -8.044 -2.311 0.603 0.00 0.00 -0.307 N ATOM 19 H LIG 1 -7.410 -3.063 0.374 0.00 0.00 +0.149 HD ATOM 20 O LIG 1 -8.312 -0.064 0.879 0.00 0.00 -0.274 OA BRANCH 18 21 ATOM 21 C LIG 1 -9.162 -2.656 1.472 0.00 0.00 +0.103 C ATOM 22 C LIG 1 -9.807 -3.977 1.091 0.00 0.00 -0.024 A ATOM 23 C LIG 1 -10.663 -4.579 2.033 0.00 0.00 -0.042 A ATOM 24 C LIG 1 -11.334 -5.766 1.719 0.00 0.00 +0.004 A ATOM 25 C LIG 1 -11.153 -6.365 0.476 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -10.327 -5.765 -0.470 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -10.902 -3.879 3.344 0.00 0.00 +0.035 C ATOM 28 C LIG 1 -9.593 -3.370 3.937 0.00 0.00 +0.007 C ATOM 29 C LIG 1 -9.670 -4.571 -0.171 0.00 0.00 +0.006 A ATOM 30 C LIG 1 -8.670 -2.672 2.933 0.00 0.00 +0.027 C ENDBRANCH 18 21 ENDBRANCH 7 17 BRANCH 5 31 ATOM 31 C LIG 1 -8.108 0.864 -2.282 0.00 0.00 +0.164 C BRANCH 31 32 ATOM 32 C LIG 1 -8.431 0.988 -3.811 0.00 0.00 -0.011 C ATOM 33 C LIG 1 -7.358 0.206 -4.608 0.00 0.00 +0.013 C ATOM 34 C LIG 1 -9.796 0.317 -4.090 0.00 0.00 +0.013 C ATOM 35 C LIG 1 -8.489 2.409 -4.388 0.00 0.00 +0.013 C ENDBRANCH 31 32 BRANCH 31 37 ATOM 36 C LIG 1 -9.480 2.685 -1.171 0.00 0.00 +0.230 C ATOM 37 N LIG 1 -9.109 1.363 -1.330 0.00 0.00 -0.302 N ATOM 38 H LIG 1 -9.136 0.855 -0.443 0.00 0.00 +0.150 HD ATOM 39 O LIG 1 -9.047 3.610 -1.851 0.00 0.00 -0.274 OA BRANCH 36 40 ATOM 40 C LIG 1 -10.556 2.880 -0.073 0.00 0.00 +0.137 C ATOM 41 C LIG 1 -11.874 3.325 -0.713 0.00 0.00 +0.034 C BRANCH 40 43 ATOM 42 C LIG 1 -9.865 5.134 0.678 0.00 0.00 +0.101 C ATOM 43 N LIG 1 -10.089 3.739 1.041 0.00 0.00 -0.309 NA ATOM 44 H LIG 1 -10.789 3.709 1.780 0.00 0.00 +0.122 HD ENDBRANCH 40 43 ENDBRANCH 36 40 ENDBRANCH 31 37 ENDBRANCH 5 31 ENDBRANCH 1 12 BRANCH 2 45 ATOM 45 C LIG 1 -0.521 1.600 3.006 0.00 0.00 +0.295 A ATOM 46 O LIG 1 0.733 2.138 2.953 0.00 0.00 -0.420 OA ATOM 47 C LIG 1 1.326 1.538 1.867 0.00 0.00 +0.211 A ATOM 48 C LIG 1 0.397 0.671 1.340 0.00 0.00 +0.167 A ATOM 49 N LIG 1 -0.760 0.714 2.067 0.00 0.00 -0.203 NA BRANCH 47 50 ATOM 50 C LIG 1 2.667 1.912 1.494 0.00 0.00 +0.281 C ATOM 51 N LIG 1 3.240 1.127 0.509 0.00 0.00 -0.304 N ATOM 52 H LIG 1 2.764 0.295 0.194 0.00 0.00 +0.149 HD ATOM 53 O LIG 1 3.277 2.855 1.991 0.00 0.00 -0.267 OA BRANCH 51 54 ATOM 54 C LIG 1 4.535 1.437 -0.061 0.00 0.00 +0.093 C ATOM 55 C LIG 1 4.878 0.600 -1.292 0.00 0.00 +0.131 C ATOM 56 N LIG 1 6.319 0.689 -1.384 0.00 0.00 -0.287 N ATOM 57 C LIG 1 6.962 0.497 -2.584 0.00 0.00 +0.237 C ATOM 58 O LIG 1 6.337 0.113 -3.579 0.00 0.00 -0.274 OA ATOM 59 C LIG 1 6.910 0.981 -0.074 0.00 0.00 +0.164 C ATOM 60 C LIG 1 5.712 1.148 0.875 0.00 0.00 +0.055 C BRANCH 59 61 ATOM 61 C LIG 1 7.790 -0.175 0.447 0.00 0.00 +0.234 C ATOM 62 N LIG 1 8.704 0.226 1.395 0.00 0.00 -0.307 N ATOM 63 H LIG 1 8.801 1.206 1.620 0.00 0.00 +0.149 HD ATOM 64 O LIG 1 7.665 -1.336 0.065 0.00 0.00 -0.274 OA BRANCH 62 65 ATOM 65 C LIG 1 9.726 -0.668 1.920 0.00 0.00 +0.103 C ATOM 66 C LIG 1 10.909 0.167 2.361 0.00 0.00 -0.024 A ATOM 67 C LIG 1 11.129 0.470 3.719 0.00 0.00 -0.042 A ATOM 68 C LIG 1 12.211 1.288 4.073 0.00 0.00 +0.004 A ATOM 69 C LIG 1 13.056 1.817 3.095 0.00 0.00 +0.000 A ATOM 70 C LIG 1 12.833 1.528 1.752 0.00 0.00 +0.000 A ATOM 71 C LIG 1 10.278 -0.123 4.813 0.00 0.00 +0.035 C ATOM 72 C LIG 1 8.958 -0.711 4.319 0.00 0.00 +0.007 C ATOM 73 C LIG 1 11.768 0.705 1.385 0.00 0.00 +0.006 A ATOM 74 C LIG 1 9.172 -1.539 3.057 0.00 0.00 +0.027 C ENDBRANCH 62 65 ENDBRANCH 59 61 BRANCH 57 75 ATOM 75 C LIG 1 8.489 0.738 -2.675 0.00 0.00 +0.164 C BRANCH 75 76 ATOM 76 C LIG 1 8.876 2.018 -3.478 0.00 0.00 -0.011 C ATOM 77 C LIG 1 8.292 3.270 -2.795 0.00 0.00 +0.013 C ATOM 78 C LIG 1 8.383 1.984 -4.940 0.00 0.00 +0.013 C ATOM 79 C LIG 1 10.414 2.163 -3.491 0.00 0.00 +0.013 C ENDBRANCH 75 76 BRANCH 75 80 ATOM 80 N LIG 1 9.016 -0.488 -3.275 0.00 0.00 -0.302 N ATOM 81 H LIG 1 8.430 -0.906 -3.991 0.00 0.00 +0.150 HD ATOM 82 C LIG 1 9.957 -1.260 -2.627 0.00 0.00 +0.230 C ATOM 83 O LIG 1 10.627 -0.818 -1.692 0.00 0.00 -0.274 OA BRANCH 82 84 ATOM 84 C LIG 1 10.173 -2.675 -3.225 0.00 0.00 +0.137 C ATOM 85 C LIG 1 8.867 -3.451 -3.398 0.00 0.00 +0.034 C BRANCH 84 86 ATOM 86 N LIG 1 11.191 -3.425 -2.445 0.00 0.00 -0.309 NA ATOM 87 H LIG 1 11.944 -2.762 -2.240 0.00 0.00 +0.122 HD ATOM 88 C LIG 1 10.700 -3.938 -1.167 0.00 0.00 +0.101 C ENDBRANCH 84 86 ENDBRANCH 82 84 ENDBRANCH 75 80 ENDBRANCH 57 75 ENDBRANCH 51 54 ENDBRANCH 47 50 ENDBRANCH 2 45 TORSDOF 18