REMARK Name = BDB001900 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.372 1.547 -0.333 0.00 0.00 -0.279 N ATOM 2 C LIG 1 3.591 1.182 -0.908 0.00 0.00 +0.303 C ATOM 3 N LIG 1 3.815 -0.166 -0.977 0.00 0.00 -0.299 N ATOM 4 H LIG 1 2.972 -0.634 -1.267 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 4.381 1.982 -1.403 0.00 0.00 -0.253 OA ENDROOT BRANCH 1 6 ATOM 6 C LIG 1 2.065 2.994 -0.416 0.00 0.00 +0.132 C BRANCH 6 7 ATOM 7 C LIG 1 0.596 3.368 -0.757 0.00 0.00 +0.095 C BRANCH 7 8 ATOM 8 N LIG 1 0.150 2.953 -2.125 0.00 0.00 -0.279 N ATOM 9 C LIG 1 -1.110 2.355 -2.192 0.00 0.00 +0.303 C ATOM 10 N LIG 1 -1.769 2.482 -3.391 0.00 0.00 -0.299 N ATOM 11 H LIG 1 -1.546 3.313 -3.927 0.00 0.00 +0.150 HD ATOM 12 O LIG 1 -1.600 1.735 -1.253 0.00 0.00 -0.253 OA BRANCH 8 13 ATOM 13 C LIG 1 0.815 3.578 -3.286 0.00 0.00 +0.132 C BRANCH 13 14 ATOM 14 C LIG 1 1.054 2.621 -4.486 0.00 0.00 +0.092 C BRANCH 14 15 ATOM 15 N LIG 1 1.366 3.354 -5.706 0.00 0.00 -0.295 N ATOM 16 H LIG 1 2.278 3.794 -5.762 0.00 0.00 +0.151 HD ATOM 17 C LIG 1 0.379 4.048 -6.343 0.00 0.00 +0.297 C ATOM 18 O LIG 1 -0.801 4.048 -6.019 0.00 0.00 -0.253 OA ATOM 19 N LIG 1 0.844 4.758 -7.397 0.00 0.00 -0.313 N ATOM 20 H LIG 1 0.116 5.186 -7.957 0.00 0.00 +0.146 HD ATOM 21 H LIG 1 1.598 4.342 -7.931 0.00 0.00 +0.146 HD ENDBRANCH 14 15 BRANCH 14 22 ATOM 22 C LIG 1 2.147 1.587 -4.198 0.00 0.00 +0.035 C BRANCH 22 23 ATOM 23 C LIG 1 1.913 0.284 -4.963 0.00 0.00 +0.122 C BRANCH 23 24 ATOM 24 C LIG 1 1.345 -0.763 -4.039 0.00 0.00 +0.305 C ATOM 25 O LIG 1 2.033 -1.600 -3.466 0.00 0.00 -0.251 OA BRANCH 24 26 ATOM 26 O LIG 1 0.011 -0.679 -3.826 0.00 0.00 -0.481 OA ATOM 27 H LIG 1 -0.428 0.049 -4.318 0.00 0.00 +0.295 HD ENDBRANCH 24 26 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 14 22 ENDBRANCH 13 14 ENDBRANCH 8 13 BRANCH 10 28 ATOM 28 C LIG 1 -3.165 2.089 -3.510 0.00 0.00 +0.106 C BRANCH 28 29 ATOM 29 C LIG 1 -3.343 0.586 -3.721 0.00 0.00 +0.019 C BRANCH 29 30 ATOM 30 C LIG 1 -4.823 0.248 -3.937 0.00 0.00 +0.004 C BRANCH 30 31 ATOM 31 C LIG 1 -5.141 -1.240 -4.165 0.00 0.00 -0.017 C ATOM 32 C LIG 1 -4.738 -2.121 -2.982 0.00 0.00 +0.007 C ATOM 33 C LIG 1 -4.521 -1.771 -5.459 0.00 0.00 +0.007 C ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 10 28 ENDBRANCH 7 8 BRANCH 7 34 ATOM 34 C LIG 1 0.389 4.893 -0.550 0.00 0.00 +0.024 C BRANCH 34 35 ATOM 35 C LIG 1 -1.076 5.328 -0.400 0.00 0.00 +0.003 C BRANCH 35 36 ATOM 36 C LIG 1 -1.860 4.731 0.779 0.00 0.00 +0.015 C BRANCH 36 37 ATOM 37 C LIG 1 -1.365 5.117 2.175 0.00 0.00 +0.077 C BRANCH 37 38 ATOM 38 N LIG 1 -0.074 4.534 2.509 0.00 0.00 -0.330 NA ATOM 39 H LIG 1 -0.167 3.505 2.548 0.00 0.00 +0.118 HD ATOM 40 H LIG 1 0.163 4.771 3.472 0.00 0.00 +0.118 HD ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 7 34 ENDBRANCH 6 7 ENDBRANCH 1 6 BRANCH 3 41 ATOM 41 C LIG 1 4.975 -0.660 -1.701 0.00 0.00 +0.110 C BRANCH 41 42 ATOM 42 C LIG 1 5.130 -2.171 -1.538 0.00 0.00 +0.054 C BRANCH 42 43 ATOM 43 C LIG 1 6.110 -2.731 -2.539 0.00 0.00 -0.046 A ATOM 44 C LIG 1 7.492 -2.589 -2.345 0.00 0.00 +0.005 A ATOM 45 C LIG 1 8.393 -3.075 -3.295 0.00 0.00 +0.015 A ATOM 46 C LIG 1 7.914 -3.704 -4.443 0.00 0.00 +0.018 A ATOM 47 BR LIG 1 9.136 -4.351 -5.738 0.00 0.00 -0.050 Br ATOM 48 C LIG 1 6.544 -3.853 -4.651 0.00 0.00 +0.015 A ATOM 49 C LIG 1 5.643 -3.362 -3.701 0.00 0.00 +0.005 A ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 3 41 BRANCH 1 50 ATOM 50 C LIG 1 1.761 0.824 0.843 0.00 0.00 +0.095 C BRANCH 50 51 ATOM 51 C LIG 1 1.393 -0.669 0.649 0.00 0.00 +0.035 C BRANCH 51 52 ATOM 52 C LIG 1 0.580 -0.950 -0.612 0.00 0.00 +0.122 C BRANCH 52 53 ATOM 53 C LIG 1 -0.807 -1.504 -0.380 0.00 0.00 +0.305 C ATOM 54 O LIG 1 -1.301 -1.778 0.702 0.00 0.00 -0.251 OA BRANCH 53 55 ATOM 55 O LIG 1 -1.438 -1.756 -1.554 0.00 0.00 -0.481 OA ATOM 56 H LIG 1 -0.911 -1.470 -2.334 0.00 0.00 +0.295 HD ENDBRANCH 53 55 ENDBRANCH 52 53 ENDBRANCH 51 52 ENDBRANCH 50 51 BRANCH 50 57 ATOM 57 C LIG 1 2.635 1.027 2.124 0.00 0.00 +0.131 C BRANCH 57 61 ATOM 58 N LIG 1 0.422 0.238 4.941 0.00 0.00 -0.299 N ATOM 59 H LIG 1 1.101 0.036 5.670 0.00 0.00 +0.150 HD ATOM 60 C LIG 1 0.902 0.890 3.839 0.00 0.00 +0.302 C ATOM 61 N LIG 1 2.105 0.406 3.345 0.00 0.00 -0.283 N ATOM 62 O LIG 1 0.281 1.797 3.290 0.00 0.00 -0.253 OA BRANCH 61 63 ATOM 63 C LIG 1 2.749 -0.831 3.806 0.00 0.00 +0.118 C BRANCH 63 64 ATOM 64 C LIG 1 3.861 -0.577 4.819 0.00 0.00 +0.114 C BRANCH 64 65 ATOM 65 C LIG 1 3.400 -0.956 6.205 0.00 0.00 +0.212 C ATOM 66 O LIG 1 2.486 -0.377 6.787 0.00 0.00 -0.276 OA ATOM 67 N LIG 1 4.035 -2.016 6.780 0.00 0.00 -0.329 N ATOM 68 H LIG 1 3.687 -2.332 7.674 0.00 0.00 +0.145 HD ATOM 69 H LIG 1 4.655 -2.631 6.269 0.00 0.00 +0.145 HD ENDBRANCH 64 65 ENDBRANCH 63 64 ENDBRANCH 61 63 BRANCH 58 70 ATOM 70 C LIG 1 -0.955 0.379 5.370 0.00 0.00 +0.106 C BRANCH 70 71 ATOM 71 C LIG 1 -1.719 -0.911 5.075 0.00 0.00 +0.023 C BRANCH 71 72 ATOM 72 C LIG 1 -3.228 -0.722 5.232 0.00 0.00 +0.036 C BRANCH 72 76 ATOM 73 C LIG 1 -5.388 -4.455 4.824 0.00 0.00 +0.120 A ATOM 74 C LIG 1 -5.430 -3.746 6.026 0.00 0.00 +0.046 A ATOM 75 C LIG 1 -4.733 -2.538 6.152 0.00 0.00 +0.007 A ATOM 76 C LIG 1 -3.986 -2.022 5.085 0.00 0.00 -0.047 A ATOM 77 C LIG 1 -3.968 -2.729 3.876 0.00 0.00 +0.007 A ATOM 78 C LIG 1 -4.662 -3.936 3.753 0.00 0.00 +0.046 A BRANCH 73 80 ATOM 79 C LIG 1 -6.652 -6.281 5.669 0.00 0.00 +0.277 C ATOM 80 O LIG 1 -6.010 -5.648 4.573 0.00 0.00 -0.495 OA ENDBRANCH 73 80 ENDBRANCH 72 76 ENDBRANCH 71 72 ENDBRANCH 70 71 ENDBRANCH 58 70 ENDBRANCH 57 61 ENDBRANCH 50 57 ENDBRANCH 1 50 TORSDOF 37