REMARK Name = BDB001896 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.270 0.048 -1.252 0.00 0.00 -0.279 N ATOM 2 C LIG 1 0.993 0.007 -0.710 0.00 0.00 +0.303 C ATOM 3 N LIG 1 1.662 1.169 -0.488 0.00 0.00 -0.299 N ATOM 4 H LIG 1 2.558 0.885 -0.100 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 1.579 -1.034 -0.424 0.00 0.00 -0.253 OA ENDROOT BRANCH 3 6 ATOM 6 C LIG 1 1.829 2.195 -1.515 0.00 0.00 +0.110 C BRANCH 6 7 ATOM 7 C LIG 1 2.716 3.350 -1.040 0.00 0.00 +0.054 C BRANCH 7 8 ATOM 8 C LIG 1 4.174 2.963 -0.967 0.00 0.00 -0.046 A ATOM 9 C LIG 1 4.736 2.495 0.231 0.00 0.00 +0.005 A ATOM 10 C LIG 1 6.071 2.089 0.272 0.00 0.00 +0.015 A ATOM 11 C LIG 1 6.856 2.159 -0.877 0.00 0.00 +0.018 A ATOM 12 BR LIG 1 8.656 1.592 -0.824 0.00 0.00 -0.050 Br ATOM 13 C LIG 1 6.317 2.646 -2.068 0.00 0.00 +0.015 A ATOM 14 C LIG 1 4.980 3.042 -2.113 0.00 0.00 +0.005 A ENDBRANCH 7 8 ENDBRANCH 6 7 ENDBRANCH 3 6 BRANCH 1 15 ATOM 15 C LIG 1 -0.705 -1.098 -2.110 0.00 0.00 +0.095 C BRANCH 15 16 ATOM 16 C LIG 1 -1.130 -2.338 -1.289 0.00 0.00 +0.035 C BRANCH 16 17 ATOM 17 C LIG 1 -2.502 -2.191 -0.627 0.00 0.00 +0.122 C BRANCH 17 18 ATOM 18 C LIG 1 -3.594 -1.881 -1.627 0.00 0.00 +0.305 C ATOM 19 O LIG 1 -3.715 -2.457 -2.702 0.00 0.00 -0.251 OA BRANCH 18 20 ATOM 20 O LIG 1 -4.432 -0.893 -1.264 0.00 0.00 -0.481 OA ATOM 21 H LIG 1 -4.216 -0.421 -0.420 0.00 0.00 +0.295 HD ENDBRANCH 18 20 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 15 16 BRANCH 15 22 ATOM 22 C LIG 1 0.349 -1.415 -3.226 0.00 0.00 +0.131 C BRANCH 22 23 ATOM 23 N LIG 1 0.108 -2.607 -4.054 0.00 0.00 -0.283 N ATOM 24 C LIG 1 0.839 -3.772 -3.895 0.00 0.00 +0.302 C ATOM 25 N LIG 1 2.120 -3.667 -3.441 0.00 0.00 -0.299 N ATOM 26 H LIG 1 2.462 -4.605 -3.262 0.00 0.00 +0.150 HD ATOM 27 O LIG 1 0.397 -4.893 -4.131 0.00 0.00 -0.253 OA BRANCH 23 28 ATOM 28 C LIG 1 -1.192 -2.732 -4.724 0.00 0.00 +0.118 C BRANCH 28 29 ATOM 29 C LIG 1 -1.074 -2.922 -6.232 0.00 0.00 +0.114 C BRANCH 29 30 ATOM 30 C LIG 1 -2.357 -3.442 -6.844 0.00 0.00 +0.212 C ATOM 31 O LIG 1 -2.374 -4.372 -7.649 0.00 0.00 -0.276 OA ATOM 32 N LIG 1 -3.511 -2.794 -6.520 0.00 0.00 -0.329 N ATOM 33 H LIG 1 -4.363 -3.226 -6.858 0.00 0.00 +0.145 HD ATOM 34 H LIG 1 -3.614 -2.235 -5.681 0.00 0.00 +0.145 HD ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 23 28 BRANCH 25 35 ATOM 35 C LIG 1 3.110 -2.832 -4.113 0.00 0.00 +0.110 C BRANCH 35 36 ATOM 36 C LIG 1 4.096 -2.216 -3.115 0.00 0.00 +0.054 C BRANCH 36 37 ATOM 37 C LIG 1 5.196 -1.411 -3.768 0.00 0.00 -0.046 A ATOM 38 C LIG 1 6.540 -1.716 -3.502 0.00 0.00 +0.005 A ATOM 39 C LIG 1 7.567 -0.960 -4.069 0.00 0.00 +0.015 A ATOM 40 C LIG 1 7.256 0.111 -4.900 0.00 0.00 +0.018 A ATOM 41 BR LIG 1 8.641 1.155 -5.649 0.00 0.00 -0.050 Br ATOM 42 C LIG 1 5.927 0.430 -5.175 0.00 0.00 +0.015 A ATOM 43 C LIG 1 4.902 -0.326 -4.604 0.00 0.00 +0.005 A ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 25 35 ENDBRANCH 22 23 ENDBRANCH 15 22 ENDBRANCH 1 15 BRANCH 1 44 ATOM 44 C LIG 1 -1.239 1.151 -1.064 0.00 0.00 +0.132 C BRANCH 44 45 ATOM 45 C LIG 1 -1.240 1.900 0.306 0.00 0.00 +0.095 C BRANCH 45 49 ATOM 46 N LIG 1 -3.274 0.148 2.842 0.00 0.00 -0.299 N ATOM 47 H LIG 1 -2.801 0.630 3.598 0.00 0.00 +0.150 HD ATOM 48 C LIG 1 -2.937 0.637 1.611 0.00 0.00 +0.303 C ATOM 49 N LIG 1 -1.626 1.073 1.485 0.00 0.00 -0.279 N ATOM 50 O LIG 1 -3.739 0.655 0.678 0.00 0.00 -0.253 OA BRANCH 49 51 ATOM 51 C LIG 1 -0.546 0.592 2.376 0.00 0.00 +0.132 C BRANCH 51 52 ATOM 52 C LIG 1 0.273 1.702 3.079 0.00 0.00 +0.092 C BRANCH 52 53 ATOM 53 N LIG 1 -0.553 2.737 3.703 0.00 0.00 -0.295 N ATOM 54 H LIG 1 -0.442 3.681 3.352 0.00 0.00 +0.151 HD ATOM 55 C LIG 1 -1.546 2.674 4.607 0.00 0.00 +0.297 C ATOM 56 O LIG 1 -2.178 3.670 4.932 0.00 0.00 -0.253 OA ATOM 57 N LIG 1 -1.839 1.471 5.137 0.00 0.00 -0.313 N ATOM 58 H LIG 1 -1.037 0.962 5.481 0.00 0.00 +0.146 HD ATOM 59 H LIG 1 -2.542 1.571 5.863 0.00 0.00 +0.146 HD ENDBRANCH 52 53 BRANCH 52 60 ATOM 60 C LIG 1 1.319 1.091 4.034 0.00 0.00 +0.035 C BRANCH 60 61 ATOM 61 C LIG 1 2.385 2.084 4.499 0.00 0.00 +0.122 C BRANCH 61 62 ATOM 62 C LIG 1 1.839 3.213 5.328 0.00 0.00 +0.305 C ATOM 63 O LIG 1 1.960 4.401 5.082 0.00 0.00 -0.251 OA BRANCH 62 64 ATOM 64 O LIG 1 1.179 2.797 6.425 0.00 0.00 -0.481 OA ATOM 65 H LIG 1 0.864 3.640 6.825 0.00 0.00 +0.295 HD ENDBRANCH 62 64 ENDBRANCH 61 62 ENDBRANCH 60 61 ENDBRANCH 52 60 ENDBRANCH 51 52 ENDBRANCH 49 51 BRANCH 46 66 ATOM 66 C LIG 1 -4.629 -0.267 3.153 0.00 0.00 +0.106 C BRANCH 66 67 ATOM 67 C LIG 1 -4.978 -1.659 2.625 0.00 0.00 +0.019 C BRANCH 67 68 ATOM 68 C LIG 1 -4.028 -2.796 3.026 0.00 0.00 +0.004 C BRANCH 68 70 ATOM 69 C LIG 1 -3.950 -2.542 5.576 0.00 0.00 +0.007 C ATOM 70 C LIG 1 -4.299 -3.448 4.397 0.00 0.00 -0.017 C ATOM 71 C LIG 1 -3.506 -4.756 4.509 0.00 0.00 +0.007 C ENDBRANCH 68 70 ENDBRANCH 67 68 ENDBRANCH 66 67 ENDBRANCH 46 66 ENDBRANCH 45 49 BRANCH 45 72 ATOM 72 C LIG 1 -2.110 3.184 0.252 0.00 0.00 +0.024 C BRANCH 72 73 ATOM 73 C LIG 1 -1.455 4.325 -0.538 0.00 0.00 +0.003 C BRANCH 73 74 ATOM 74 C LIG 1 -2.276 5.615 -0.420 0.00 0.00 +0.015 C BRANCH 74 75 ATOM 75 C LIG 1 -1.728 6.762 -1.269 0.00 0.00 +0.077 C BRANCH 75 76 ATOM 76 N LIG 1 -0.413 7.218 -0.842 0.00 0.00 -0.330 NA ATOM 77 H LIG 1 0.282 6.488 -0.980 0.00 0.00 +0.118 HD ATOM 78 H LIG 1 -0.423 7.424 0.158 0.00 0.00 +0.118 HD ENDBRANCH 75 76 ENDBRANCH 74 75 ENDBRANCH 73 74 ENDBRANCH 72 73 ENDBRANCH 45 72 ENDBRANCH 44 45 ENDBRANCH 1 44 TORSDOF 35