REMARK Name = BDB001906 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.995 -0.206 0.637 0.00 0.00 -0.279 N ATOM 2 C LIG 1 -1.419 -0.453 1.938 0.00 0.00 +0.303 C ATOM 3 N LIG 1 -2.576 0.201 2.263 0.00 0.00 -0.299 N ATOM 4 H LIG 1 -3.213 0.239 1.475 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 -0.815 -1.177 2.720 0.00 0.00 -0.253 OA ENDROOT BRANCH 3 6 ATOM 6 C LIG 1 -3.190 0.026 3.568 0.00 0.00 +0.110 C BRANCH 6 7 ATOM 7 C LIG 1 -4.068 1.219 3.951 0.00 0.00 +0.054 C BRANCH 7 8 ATOM 8 C LIG 1 -3.253 2.477 4.156 0.00 0.00 -0.046 A ATOM 9 C LIG 1 -3.069 3.376 3.097 0.00 0.00 +0.005 A ATOM 10 C LIG 1 -2.257 4.501 3.258 0.00 0.00 +0.015 A ATOM 11 C LIG 1 -1.636 4.735 4.481 0.00 0.00 +0.018 A ATOM 12 BR LIG 1 -0.519 6.247 4.691 0.00 0.00 -0.050 Br ATOM 13 C LIG 1 -1.825 3.863 5.550 0.00 0.00 +0.015 A ATOM 14 C LIG 1 -2.629 2.731 5.385 0.00 0.00 +0.005 A ENDBRANCH 7 8 ENDBRANCH 6 7 ENDBRANCH 3 6 BRANCH 1 15 ATOM 15 C LIG 1 -0.120 -1.204 0.004 0.00 0.00 +0.132 C BRANCH 15 16 ATOM 16 C LIG 1 -0.679 -2.637 -0.348 0.00 0.00 +0.095 C BRANCH 16 17 ATOM 17 N LIG 1 -1.409 -2.698 -1.650 0.00 0.00 -0.279 N ATOM 18 C LIG 1 -2.530 -1.923 -1.824 0.00 0.00 +0.303 C ATOM 19 N LIG 1 -2.906 -1.543 -3.075 0.00 0.00 -0.299 N ATOM 20 H LIG 1 -3.717 -0.940 -3.013 0.00 0.00 +0.150 HD ATOM 21 O LIG 1 -3.210 -1.524 -0.883 0.00 0.00 -0.253 OA BRANCH 17 22 ATOM 22 C LIG 1 -1.004 -3.768 -2.588 0.00 0.00 +0.132 C BRANCH 22 23 ATOM 23 C LIG 1 -2.146 -4.677 -3.131 0.00 0.00 +0.092 C BRANCH 23 24 ATOM 24 N LIG 1 -1.808 -5.406 -4.361 0.00 0.00 -0.295 N ATOM 25 H LIG 1 -2.522 -5.404 -5.085 0.00 0.00 +0.151 HD ATOM 26 C LIG 1 -0.702 -6.035 -4.794 0.00 0.00 +0.297 C ATOM 27 O LIG 1 -0.667 -6.532 -5.911 0.00 0.00 -0.253 OA ATOM 28 N LIG 1 0.368 -6.081 -3.986 0.00 0.00 -0.313 N ATOM 29 H LIG 1 0.235 -6.270 -3.010 0.00 0.00 +0.146 HD ATOM 30 H LIG 1 1.135 -6.607 -4.392 0.00 0.00 +0.146 HD ENDBRANCH 23 24 BRANCH 23 31 ATOM 31 C LIG 1 -2.813 -5.606 -2.101 0.00 0.00 +0.035 C BRANCH 31 32 ATOM 32 C LIG 1 -1.921 -6.690 -1.513 0.00 0.00 +0.122 C BRANCH 32 33 ATOM 33 C LIG 1 -2.627 -7.428 -0.404 0.00 0.00 +0.305 C ATOM 34 O LIG 1 -2.389 -7.250 0.780 0.00 0.00 -0.251 OA BRANCH 33 35 ATOM 35 O LIG 1 -3.557 -8.303 -0.840 0.00 0.00 -0.481 OA ATOM 36 H LIG 1 -3.652 -8.344 -1.812 0.00 0.00 +0.295 HD ENDBRANCH 33 35 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 23 31 ENDBRANCH 22 23 ENDBRANCH 17 22 BRANCH 19 37 ATOM 37 C LIG 1 -2.109 -1.368 -4.288 0.00 0.00 +0.106 C BRANCH 37 38 ATOM 38 C LIG 1 -0.952 -0.391 -4.092 0.00 0.00 +0.019 C BRANCH 38 39 ATOM 39 C LIG 1 0.057 -0.420 -5.241 0.00 0.00 +0.005 C BRANCH 39 40 ATOM 40 C LIG 1 1.358 0.345 -4.905 0.00 0.00 -0.011 C ATOM 41 C LIG 1 1.125 1.826 -4.584 0.00 0.00 +0.003 C ATOM 42 C LIG 1 2.410 2.538 -4.154 0.00 0.00 +0.000 C ATOM 43 C LIG 1 3.680 1.895 -4.704 0.00 0.00 +0.000 C ATOM 44 C LIG 1 3.444 1.293 -6.082 0.00 0.00 +0.000 C ATOM 45 C LIG 1 2.374 0.199 -6.057 0.00 0.00 +0.003 C ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 19 37 ENDBRANCH 16 17 BRANCH 16 46 ATOM 46 C LIG 1 -1.403 -3.420 0.760 0.00 0.00 +0.024 C BRANCH 46 47 ATOM 47 C LIG 1 -0.429 -4.020 1.781 0.00 0.00 +0.003 C BRANCH 47 48 ATOM 48 C LIG 1 -1.168 -4.587 2.992 0.00 0.00 +0.015 C BRANCH 48 49 ATOM 49 C LIG 1 -0.196 -5.252 3.965 0.00 0.00 +0.077 C BRANCH 49 50 ATOM 50 N LIG 1 -0.908 -5.780 5.123 0.00 0.00 -0.330 NA ATOM 51 H LIG 1 -1.619 -6.439 4.804 0.00 0.00 +0.118 HD ATOM 52 H LIG 1 -0.261 -6.315 5.701 0.00 0.00 +0.118 HD ENDBRANCH 49 50 ENDBRANCH 48 49 ENDBRANCH 47 48 ENDBRANCH 46 47 ENDBRANCH 16 46 ENDBRANCH 15 16 ENDBRANCH 1 15 BRANCH 1 53 ATOM 53 C LIG 1 -0.965 1.226 0.186 0.00 0.00 +0.095 C BRANCH 53 54 ATOM 54 C LIG 1 -2.039 1.465 -0.895 0.00 0.00 +0.035 C BRANCH 54 55 ATOM 55 C LIG 1 -2.493 2.920 -1.031 0.00 0.00 +0.122 C BRANCH 55 56 ATOM 56 C LIG 1 -1.822 3.632 -2.176 0.00 0.00 +0.305 C ATOM 57 O LIG 1 -2.025 3.351 -3.348 0.00 0.00 -0.251 OA BRANCH 56 58 ATOM 58 O LIG 1 -0.955 4.593 -1.809 0.00 0.00 -0.481 OA ATOM 59 H LIG 1 -0.789 4.650 -0.834 0.00 0.00 +0.295 HD ENDBRANCH 56 58 ENDBRANCH 55 56 ENDBRANCH 54 55 ENDBRANCH 53 54 BRANCH 53 60 ATOM 60 C LIG 1 0.440 1.761 -0.224 0.00 0.00 +0.131 C BRANCH 60 61 ATOM 61 N LIG 1 1.173 2.457 0.839 0.00 0.00 -0.283 N ATOM 62 C LIG 1 0.867 3.781 1.075 0.00 0.00 +0.302 C ATOM 63 N LIG 1 1.733 4.492 1.856 0.00 0.00 -0.299 N ATOM 64 H LIG 1 1.299 5.354 2.164 0.00 0.00 +0.150 HD ATOM 65 O LIG 1 -0.128 4.337 0.608 0.00 0.00 -0.253 OA BRANCH 61 66 ATOM 66 C LIG 1 1.924 1.639 1.807 0.00 0.00 +0.118 C BRANCH 66 67 ATOM 67 C LIG 1 1.254 1.536 3.171 0.00 0.00 +0.114 C BRANCH 67 68 ATOM 68 C LIG 1 1.919 0.440 3.967 0.00 0.00 +0.212 C ATOM 69 O LIG 1 3.133 0.311 4.057 0.00 0.00 -0.276 OA ATOM 70 N LIG 1 1.070 -0.413 4.612 0.00 0.00 -0.329 N ATOM 71 H LIG 1 1.521 -1.209 5.046 0.00 0.00 +0.145 HD ATOM 72 H LIG 1 0.198 -0.650 4.136 0.00 0.00 +0.145 HD ENDBRANCH 67 68 ENDBRANCH 66 67 ENDBRANCH 61 66 BRANCH 63 73 ATOM 73 C LIG 1 3.099 4.715 1.391 0.00 0.00 +0.106 C BRANCH 73 74 ATOM 74 C LIG 1 3.166 5.925 0.452 0.00 0.00 +0.023 C BRANCH 74 75 ATOM 75 C LIG 1 4.486 6.019 -0.315 0.00 0.00 +0.036 C BRANCH 75 76 ATOM 76 C LIG 1 5.703 6.201 0.557 0.00 0.00 -0.047 A ATOM 77 C LIG 1 6.672 5.191 0.642 0.00 0.00 +0.005 A ATOM 78 C LIG 1 7.813 5.370 1.426 0.00 0.00 +0.015 A ATOM 79 C LIG 1 7.991 6.561 2.128 0.00 0.00 +0.018 A ATOM 80 BR LIG 1 9.546 6.808 3.171 0.00 0.00 -0.050 Br ATOM 81 C LIG 1 7.029 7.565 2.068 0.00 0.00 +0.015 A ATOM 82 C LIG 1 5.891 7.387 1.279 0.00 0.00 +0.005 A ENDBRANCH 75 76 ENDBRANCH 74 75 ENDBRANCH 73 74 ENDBRANCH 63 73 ENDBRANCH 60 61 ENDBRANCH 53 60 ENDBRANCH 1 53 TORSDOF 36