REMARK Name = BDB001903 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.047 3.000 -1.809 0.00 0.00 -0.279 N ATOM 2 C LIG 1 1.808 4.157 -1.854 0.00 0.00 +0.303 C ATOM 3 N LIG 1 3.134 3.939 -2.121 0.00 0.00 -0.299 N ATOM 4 H LIG 1 3.443 3.122 -1.617 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 1.364 5.272 -1.597 0.00 0.00 -0.253 OA ENDROOT BRANCH 1 6 ATOM 6 C LIG 1 -0.153 3.025 -0.960 0.00 0.00 +0.132 C BRANCH 6 7 ATOM 7 C LIG 1 0.027 2.157 0.316 0.00 0.00 +0.095 C BRANCH 7 11 ATOM 8 N LIG 1 -2.742 -0.237 0.127 0.00 0.00 -0.299 N ATOM 9 H LIG 1 -3.405 0.497 -0.057 0.00 0.00 +0.150 HD ATOM 10 C LIG 1 -1.437 0.208 0.111 0.00 0.00 +0.303 C ATOM 11 N LIG 1 -1.238 1.472 0.673 0.00 0.00 -0.279 N ATOM 12 O LIG 1 -0.531 -0.462 -0.379 0.00 0.00 -0.253 OA BRANCH 8 13 ATOM 13 C LIG 1 -3.073 -1.499 -0.506 0.00 0.00 +0.106 C BRANCH 13 14 ATOM 14 C LIG 1 -4.578 -1.758 -0.519 0.00 0.00 +0.023 C BRANCH 14 15 ATOM 15 C LIG 1 -5.203 -1.908 0.873 0.00 0.00 +0.036 C BRANCH 15 19 ATOM 16 C LIG 1 -4.037 -5.547 2.893 0.00 0.00 +0.120 A ATOM 17 C LIG 1 -3.498 -4.321 3.282 0.00 0.00 +0.046 A ATOM 18 C LIG 1 -3.882 -3.143 2.634 0.00 0.00 +0.007 A ATOM 19 C LIG 1 -4.801 -3.177 1.580 0.00 0.00 -0.047 A ATOM 20 C LIG 1 -5.333 -4.411 1.184 0.00 0.00 +0.007 A ATOM 21 C LIG 1 -4.945 -5.585 1.833 0.00 0.00 +0.046 A BRANCH 16 23 ATOM 22 C LIG 1 -3.194 -6.729 4.762 0.00 0.00 +0.277 C ATOM 23 O LIG 1 -3.743 -6.763 3.445 0.00 0.00 -0.495 OA ENDBRANCH 16 23 ENDBRANCH 15 19 ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 8 13 BRANCH 11 24 ATOM 24 C LIG 1 -2.249 2.132 1.517 0.00 0.00 +0.132 C BRANCH 24 25 ATOM 25 C LIG 1 -3.307 2.970 0.753 0.00 0.00 +0.092 C BRANCH 25 26 ATOM 26 N LIG 1 -2.878 4.324 0.431 0.00 0.00 -0.295 N ATOM 27 H LIG 1 -2.711 4.559 -0.536 0.00 0.00 +0.151 HD ATOM 28 C LIG 1 -2.488 5.237 1.361 0.00 0.00 +0.297 C ATOM 29 O LIG 1 -2.411 5.043 2.564 0.00 0.00 -0.253 OA ATOM 30 N LIG 1 -2.205 6.443 0.804 0.00 0.00 -0.313 N ATOM 31 H LIG 1 -2.724 6.706 -0.023 0.00 0.00 +0.146 HD ATOM 32 H LIG 1 -2.075 7.187 1.477 0.00 0.00 +0.146 HD ENDBRANCH 25 26 BRANCH 25 33 ATOM 33 C LIG 1 -4.648 2.959 1.533 0.00 0.00 +0.035 C BRANCH 33 34 ATOM 34 C LIG 1 -5.824 3.500 0.724 0.00 0.00 +0.122 C BRANCH 34 35 ATOM 35 C LIG 1 -6.252 2.498 -0.308 0.00 0.00 +0.305 C ATOM 36 O LIG 1 -5.765 2.363 -1.419 0.00 0.00 -0.251 OA BRANCH 35 37 ATOM 37 O LIG 1 -7.201 1.655 0.142 0.00 0.00 -0.481 OA ATOM 38 H LIG 1 -7.419 1.070 -0.616 0.00 0.00 +0.295 HD ENDBRANCH 35 37 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 25 33 ENDBRANCH 24 25 ENDBRANCH 11 24 ENDBRANCH 7 11 BRANCH 7 39 ATOM 39 C LIG 1 0.708 2.950 1.450 0.00 0.00 +0.024 C BRANCH 39 40 ATOM 40 C LIG 1 1.153 2.041 2.605 0.00 0.00 +0.003 C BRANCH 40 41 ATOM 41 C LIG 1 1.982 2.787 3.659 0.00 0.00 +0.015 C BRANCH 41 42 ATOM 42 C LIG 1 1.210 3.833 4.478 0.00 0.00 +0.077 C BRANCH 42 43 ATOM 43 N LIG 1 0.177 3.238 5.317 0.00 0.00 -0.330 NA ATOM 44 H LIG 1 -0.660 3.028 4.767 0.00 0.00 +0.118 HD ATOM 45 H LIG 1 0.503 2.345 5.684 0.00 0.00 +0.118 HD ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 7 39 ENDBRANCH 6 7 ENDBRANCH 1 6 BRANCH 3 46 ATOM 46 C LIG 1 4.062 5.051 -2.002 0.00 0.00 +0.110 C BRANCH 46 47 ATOM 47 C LIG 1 5.526 4.601 -2.120 0.00 0.00 +0.054 C BRANCH 47 48 ATOM 48 C LIG 1 5.911 3.515 -1.134 0.00 0.00 -0.046 A ATOM 49 C LIG 1 5.640 3.653 0.237 0.00 0.00 +0.005 A ATOM 50 C LIG 1 5.934 2.617 1.125 0.00 0.00 +0.015 A ATOM 51 C LIG 1 6.524 1.445 0.651 0.00 0.00 +0.018 A ATOM 52 BR LIG 1 6.898 0.037 1.857 0.00 0.00 -0.050 Br ATOM 53 C LIG 1 6.835 1.310 -0.698 0.00 0.00 +0.015 A ATOM 54 C LIG 1 6.533 2.342 -1.589 0.00 0.00 +0.005 A ENDBRANCH 47 48 ENDBRANCH 46 47 ENDBRANCH 3 46 BRANCH 1 55 ATOM 55 C LIG 1 1.199 1.826 -2.730 0.00 0.00 +0.095 C BRANCH 55 56 ATOM 56 C LIG 1 2.493 0.991 -2.547 0.00 0.00 +0.131 C BRANCH 56 57 ATOM 57 N LIG 1 2.642 -0.312 -3.240 0.00 0.00 -0.283 N ATOM 58 C LIG 1 1.531 -1.064 -3.610 0.00 0.00 +0.302 C ATOM 59 N LIG 1 1.790 -2.360 -3.963 0.00 0.00 -0.299 N ATOM 60 H LIG 1 2.637 -2.553 -4.478 0.00 0.00 +0.150 HD ATOM 61 O LIG 1 0.375 -0.642 -3.605 0.00 0.00 -0.253 OA BRANCH 59 62 ATOM 62 C LIG 1 0.745 -3.369 -4.059 0.00 0.00 +0.106 C BRANCH 62 63 ATOM 63 C LIG 1 0.871 -4.373 -2.907 0.00 0.00 +0.023 C BRANCH 63 64 ATOM 64 C LIG 1 0.439 -3.791 -1.552 0.00 0.00 +0.036 C BRANCH 64 65 ATOM 65 C LIG 1 1.026 -4.562 -0.391 0.00 0.00 -0.047 A ATOM 66 C LIG 1 0.615 -5.875 -0.123 0.00 0.00 +0.005 A ATOM 67 C LIG 1 1.189 -6.592 0.932 0.00 0.00 +0.015 A ATOM 68 C LIG 1 2.186 -6.007 1.714 0.00 0.00 +0.018 A ATOM 69 BR LIG 1 2.966 -6.994 3.126 0.00 0.00 -0.050 Br ATOM 70 C LIG 1 2.601 -4.699 1.468 0.00 0.00 +0.015 A ATOM 71 C LIG 1 2.012 -3.980 0.424 0.00 0.00 +0.005 A ENDBRANCH 64 65 ENDBRANCH 63 64 ENDBRANCH 62 63 ENDBRANCH 59 62 BRANCH 57 72 ATOM 72 C LIG 1 4.003 -0.885 -3.157 0.00 0.00 +0.118 C BRANCH 72 73 ATOM 73 C LIG 1 4.212 -1.781 -1.939 0.00 0.00 +0.114 C BRANCH 73 74 ATOM 74 C LIG 1 5.643 -2.243 -1.845 0.00 0.00 +0.212 C ATOM 75 O LIG 1 6.567 -1.761 -2.498 0.00 0.00 -0.276 OA ATOM 76 N LIG 1 5.865 -3.221 -0.924 0.00 0.00 -0.329 N ATOM 77 H LIG 1 5.117 -3.727 -0.456 0.00 0.00 +0.145 HD ATOM 78 H LIG 1 6.813 -3.569 -0.813 0.00 0.00 +0.145 HD ENDBRANCH 73 74 ENDBRANCH 72 73 ENDBRANCH 57 72 ENDBRANCH 56 57 ENDBRANCH 55 56 BRANCH 55 79 ATOM 79 C LIG 1 1.003 2.256 -4.204 0.00 0.00 +0.035 C BRANCH 79 80 ATOM 80 C LIG 1 -0.476 2.455 -4.550 0.00 0.00 +0.122 C BRANCH 80 81 ATOM 81 C LIG 1 -0.858 1.703 -5.796 0.00 0.00 +0.305 C ATOM 82 O LIG 1 -1.118 2.243 -6.864 0.00 0.00 -0.251 OA BRANCH 81 83 ATOM 83 O LIG 1 -0.891 0.362 -5.638 0.00 0.00 -0.481 OA ATOM 84 H LIG 1 -0.593 0.022 -4.752 0.00 0.00 +0.295 HD ENDBRANCH 81 83 ENDBRANCH 80 81 ENDBRANCH 79 80 ENDBRANCH 55 79 ENDBRANCH 1 55 TORSDOF 37