REMARK Name = BDB001907 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.286 2.042 -0.826 0.00 0.00 -0.279 N ATOM 2 C LIG 1 1.423 2.841 -0.705 0.00 0.00 +0.303 C ATOM 3 N LIG 1 2.503 2.458 -1.451 0.00 0.00 -0.299 N ATOM 4 H LIG 1 2.309 1.936 -2.293 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 1.447 3.852 -0.004 0.00 0.00 -0.253 OA ENDROOT BRANCH 3 6 ATOM 6 C LIG 1 3.715 3.268 -1.503 0.00 0.00 +0.110 C BRANCH 6 7 ATOM 7 C LIG 1 4.100 3.680 -2.930 0.00 0.00 +0.054 C BRANCH 7 8 ATOM 8 C LIG 1 2.979 4.281 -3.755 0.00 0.00 -0.046 A ATOM 9 C LIG 1 2.147 5.290 -3.245 0.00 0.00 +0.005 A ATOM 10 C LIG 1 1.123 5.830 -4.029 0.00 0.00 +0.015 A ATOM 11 C LIG 1 0.928 5.362 -5.327 0.00 0.00 +0.018 A ATOM 12 BR LIG 1 -0.462 6.090 -6.384 0.00 0.00 -0.050 Br ATOM 13 C LIG 1 1.751 4.371 -5.852 0.00 0.00 +0.015 A ATOM 14 C LIG 1 2.783 3.841 -5.072 0.00 0.00 +0.005 A ENDBRANCH 7 8 ENDBRANCH 6 7 ENDBRANCH 3 6 BRANCH 1 15 ATOM 15 C LIG 1 0.260 0.677 -1.413 0.00 0.00 +0.132 C BRANCH 15 16 ATOM 16 C LIG 1 0.717 -0.453 -0.441 0.00 0.00 +0.095 C BRANCH 16 17 ATOM 17 N LIG 1 2.174 -0.725 -0.343 0.00 0.00 -0.279 N ATOM 18 C LIG 1 2.785 -0.340 0.858 0.00 0.00 +0.303 C ATOM 19 N LIG 1 3.924 -1.064 1.132 0.00 0.00 -0.299 N ATOM 20 H LIG 1 3.884 -2.004 0.778 0.00 0.00 +0.150 HD ATOM 21 O LIG 1 2.309 0.479 1.637 0.00 0.00 -0.253 OA BRANCH 17 22 ATOM 22 C LIG 1 3.024 -0.923 -1.548 0.00 0.00 +0.132 C BRANCH 22 23 ATOM 23 C LIG 1 2.951 -2.308 -2.253 0.00 0.00 +0.092 C BRANCH 23 24 ATOM 24 N LIG 1 1.736 -2.547 -3.045 0.00 0.00 -0.295 N ATOM 25 H LIG 1 1.246 -3.415 -2.879 0.00 0.00 +0.151 HD ATOM 26 C LIG 1 1.182 -1.662 -3.939 0.00 0.00 +0.304 C ATOM 27 N LIG 1 -0.136 -1.959 -4.184 0.00 0.00 -0.269 N ATOM 28 H LIG 1 -0.448 -2.889 -3.950 0.00 0.00 +0.156 HD ATOM 29 O LIG 1 1.796 -0.688 -4.359 0.00 0.00 -0.253 OA BRANCH 27 30 ATOM 30 C LIG 1 -1.129 -1.078 -4.667 0.00 0.00 +0.035 A ATOM 31 C LIG 1 -2.433 -1.580 -4.774 0.00 0.00 +0.023 A ATOM 32 C LIG 1 -3.484 -0.749 -5.173 0.00 0.00 +0.002 A ATOM 33 C LIG 1 -3.236 0.589 -5.475 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -1.944 1.089 -5.378 0.00 0.00 +0.002 A ATOM 35 C LIG 1 -0.892 0.265 -4.972 0.00 0.00 +0.023 A ENDBRANCH 27 30 ENDBRANCH 23 24 BRANCH 23 36 ATOM 36 C LIG 1 4.224 -2.685 -3.037 0.00 0.00 +0.035 C BRANCH 36 37 ATOM 37 C LIG 1 4.559 -1.922 -4.313 0.00 0.00 +0.122 C BRANCH 37 38 ATOM 38 C LIG 1 4.957 -0.492 -4.076 0.00 0.00 +0.305 C ATOM 39 O LIG 1 6.006 -0.172 -3.535 0.00 0.00 -0.251 OA BRANCH 38 40 ATOM 40 O LIG 1 4.042 0.418 -4.468 0.00 0.00 -0.481 OA ATOM 41 H LIG 1 3.172 0.018 -4.726 0.00 0.00 +0.295 HD ENDBRANCH 38 40 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 23 36 ENDBRANCH 22 23 ENDBRANCH 17 22 BRANCH 19 42 ATOM 42 C LIG 1 4.668 -0.885 2.369 0.00 0.00 +0.106 C BRANCH 42 43 ATOM 43 C LIG 1 3.817 -1.116 3.625 0.00 0.00 +0.019 C BRANCH 43 44 ATOM 44 C LIG 1 4.651 -1.374 4.883 0.00 0.00 +0.005 C BRANCH 44 45 ATOM 45 C LIG 1 3.892 -1.025 6.187 0.00 0.00 -0.011 C ATOM 46 C LIG 1 4.824 -1.215 7.400 0.00 0.00 +0.003 C ATOM 47 C LIG 1 4.047 -1.171 8.711 0.00 0.00 +0.000 C ATOM 48 C LIG 1 3.004 -2.285 8.801 0.00 0.00 +0.000 C ATOM 49 C LIG 1 2.598 -2.852 7.442 0.00 0.00 +0.000 C ATOM 50 C LIG 1 2.544 -1.768 6.367 0.00 0.00 +0.003 C ENDBRANCH 44 45 ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 19 42 ENDBRANCH 16 17 BRANCH 16 51 ATOM 51 C LIG 1 -0.078 -1.774 -0.587 0.00 0.00 +0.024 C BRANCH 51 52 ATOM 52 C LIG 1 -0.697 -2.244 0.740 0.00 0.00 +0.003 C BRANCH 52 53 ATOM 53 C LIG 1 -1.274 -3.655 0.608 0.00 0.00 +0.015 C BRANCH 53 54 ATOM 54 C LIG 1 -2.068 -4.103 1.837 0.00 0.00 +0.077 C BRANCH 54 55 ATOM 55 N LIG 1 -1.252 -4.207 3.037 0.00 0.00 -0.330 NA ATOM 56 H LIG 1 -0.443 -4.802 2.865 0.00 0.00 +0.118 HD ATOM 57 H LIG 1 -0.889 -3.299 3.312 0.00 0.00 +0.118 HD ENDBRANCH 54 55 ENDBRANCH 53 54 ENDBRANCH 52 53 ENDBRANCH 51 52 ENDBRANCH 16 51 ENDBRANCH 15 16 ENDBRANCH 1 15 BRANCH 1 58 ATOM 58 C LIG 1 -0.958 2.576 -0.203 0.00 0.00 +0.095 C BRANCH 58 59 ATOM 59 C LIG 1 -2.024 2.918 -1.263 0.00 0.00 +0.035 C BRANCH 59 60 ATOM 60 C LIG 1 -1.516 3.916 -2.297 0.00 0.00 +0.122 C BRANCH 60 61 ATOM 61 C LIG 1 -2.658 4.409 -3.135 0.00 0.00 +0.305 C ATOM 62 O LIG 1 -3.116 3.863 -4.129 0.00 0.00 -0.251 OA BRANCH 61 63 ATOM 63 O LIG 1 -3.219 5.531 -2.642 0.00 0.00 -0.481 OA ATOM 64 H LIG 1 -3.974 5.710 -3.241 0.00 0.00 +0.295 HD ENDBRANCH 61 63 ENDBRANCH 60 61 ENDBRANCH 59 60 ENDBRANCH 58 59 BRANCH 58 65 ATOM 65 C LIG 1 -1.514 1.660 0.920 0.00 0.00 +0.131 C BRANCH 65 66 ATOM 66 N LIG 1 -2.477 2.300 1.834 0.00 0.00 -0.283 N ATOM 67 C LIG 1 -3.849 2.250 1.588 0.00 0.00 +0.302 C ATOM 68 N LIG 1 -4.259 1.067 1.005 0.00 0.00 -0.299 N ATOM 69 H LIG 1 -3.801 0.261 1.414 0.00 0.00 +0.150 HD ATOM 70 O LIG 1 -4.622 3.159 1.872 0.00 0.00 -0.253 OA BRANCH 66 71 ATOM 71 C LIG 1 -1.995 3.415 2.680 0.00 0.00 +0.118 C BRANCH 71 72 ATOM 72 C LIG 1 -0.623 3.169 3.309 0.00 0.00 +0.114 C BRANCH 72 73 ATOM 73 C LIG 1 -0.255 4.236 4.313 0.00 0.00 +0.212 C ATOM 74 O LIG 1 -1.040 5.044 4.798 0.00 0.00 -0.276 OA ATOM 75 N LIG 1 1.055 4.192 4.710 0.00 0.00 -0.329 N ATOM 76 H LIG 1 1.359 4.938 5.322 0.00 0.00 +0.145 HD ATOM 77 H LIG 1 1.758 3.771 4.109 0.00 0.00 +0.145 HD ENDBRANCH 72 73 ENDBRANCH 71 72 ENDBRANCH 66 71 BRANCH 68 78 ATOM 78 C LIG 1 -5.644 0.866 0.624 0.00 0.00 +0.106 C BRANCH 78 79 ATOM 79 C LIG 1 -5.891 1.221 -0.842 0.00 0.00 +0.023 C BRANCH 79 80 ATOM 80 C LIG 1 -5.087 0.371 -1.831 0.00 0.00 +0.036 C BRANCH 80 81 ATOM 81 C LIG 1 -5.488 -1.085 -1.863 0.00 0.00 -0.047 A ATOM 82 C LIG 1 -4.710 -2.051 -1.207 0.00 0.00 +0.005 A ATOM 83 C LIG 1 -5.093 -3.395 -1.218 0.00 0.00 +0.015 A ATOM 84 C LIG 1 -6.253 -3.776 -1.892 0.00 0.00 +0.018 A ATOM 85 BR LIG 1 -6.769 -5.597 -1.899 0.00 0.00 -0.050 Br ATOM 86 C LIG 1 -7.035 -2.832 -2.551 0.00 0.00 +0.015 A ATOM 87 C LIG 1 -6.652 -1.488 -2.535 0.00 0.00 +0.005 A ENDBRANCH 80 81 ENDBRANCH 79 80 ENDBRANCH 78 79 ENDBRANCH 68 78 ENDBRANCH 65 66 ENDBRANCH 58 65 ENDBRANCH 1 58 TORSDOF 37