REMARK Name = BDB001904 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.068 1.670 1.041 0.00 0.00 -0.279 N ATOM 2 C LIG 1 -1.123 2.580 0.862 0.00 0.00 +0.303 C ATOM 3 N LIG 1 -1.275 2.942 -0.456 0.00 0.00 -0.299 N ATOM 4 H LIG 1 -0.405 3.003 -0.960 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 -1.826 3.029 1.756 0.00 0.00 -0.253 OA ENDROOT BRANCH 3 6 ATOM 6 C LIG 1 -2.328 3.857 -0.856 0.00 0.00 +0.110 C BRANCH 6 7 ATOM 7 C LIG 1 -2.335 4.064 -2.371 0.00 0.00 +0.054 C BRANCH 7 8 ATOM 8 C LIG 1 -3.583 4.762 -2.848 0.00 0.00 -0.046 A ATOM 9 C LIG 1 -4.554 4.055 -3.570 0.00 0.00 +0.005 A ATOM 10 C LIG 1 -5.715 4.691 -4.007 0.00 0.00 +0.015 A ATOM 11 C LIG 1 -5.913 6.038 -3.722 0.00 0.00 +0.018 A ATOM 12 BR LIG 1 -7.491 6.895 -4.308 0.00 0.00 -0.050 Br ATOM 13 C LIG 1 -4.959 6.757 -3.003 0.00 0.00 +0.015 A ATOM 14 C LIG 1 -3.796 6.120 -2.569 0.00 0.00 +0.005 A ENDBRANCH 7 8 ENDBRANCH 6 7 ENDBRANCH 3 6 BRANCH 1 15 ATOM 15 C LIG 1 -0.203 0.428 0.222 0.00 0.00 +0.132 C BRANCH 15 16 ATOM 16 C LIG 1 -1.099 -0.741 0.772 0.00 0.00 +0.095 C BRANCH 16 17 ATOM 17 N LIG 1 -1.107 -1.925 -0.149 0.00 0.00 -0.279 N ATOM 18 C LIG 1 -1.181 -1.674 -1.506 0.00 0.00 +0.303 C ATOM 19 N LIG 1 -0.242 -2.341 -2.264 0.00 0.00 -0.299 N ATOM 20 H LIG 1 -0.552 -2.234 -3.224 0.00 0.00 +0.150 HD ATOM 21 O LIG 1 -1.970 -0.912 -2.047 0.00 0.00 -0.253 OA BRANCH 17 22 ATOM 22 C LIG 1 -1.894 -3.084 0.349 0.00 0.00 +0.132 C BRANCH 22 23 ATOM 23 C LIG 1 -2.027 -4.382 -0.497 0.00 0.00 +0.092 C BRANCH 23 24 ATOM 24 N LIG 1 -0.715 -4.917 -0.835 0.00 0.00 -0.295 N ATOM 25 H LIG 1 -0.141 -4.295 -1.392 0.00 0.00 +0.151 HD ATOM 26 C LIG 1 -0.503 -6.243 -1.046 0.00 0.00 +0.297 C ATOM 27 O LIG 1 -1.337 -7.128 -0.942 0.00 0.00 -0.253 OA ATOM 28 N LIG 1 0.784 -6.512 -1.379 0.00 0.00 -0.313 N ATOM 29 H LIG 1 0.963 -7.508 -1.415 0.00 0.00 +0.146 HD ATOM 30 H LIG 1 1.465 -5.997 -0.844 0.00 0.00 +0.146 HD ENDBRANCH 23 24 BRANCH 23 31 ATOM 31 C LIG 1 -2.926 -4.201 -1.746 0.00 0.00 +0.035 C BRANCH 31 32 ATOM 32 C LIG 1 -3.911 -5.347 -1.985 0.00 0.00 +0.122 C BRANCH 32 33 ATOM 33 C LIG 1 -5.153 -5.283 -1.143 0.00 0.00 +0.305 C ATOM 34 O LIG 1 -6.237 -5.758 -1.446 0.00 0.00 -0.251 OA BRANCH 33 35 ATOM 35 O LIG 1 -5.001 -4.677 0.051 0.00 0.00 -0.481 OA ATOM 36 H LIG 1 -5.894 -4.758 0.447 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 1.161 -1.948 -2.166 0.00 0.00 +0.106 C BRANCH 37 38 ATOM 38 C LIG 1 1.952 -2.673 -1.082 0.00 0.00 +0.023 C BRANCH 38 39 ATOM 39 C LIG 1 3.400 -2.181 -1.032 0.00 0.00 +0.036 C BRANCH 39 40 ATOM 40 C LIG 1 4.254 -3.005 -0.100 0.00 0.00 -0.047 A ATOM 41 C LIG 1 4.694 -2.471 1.117 0.00 0.00 +0.006 A ATOM 42 C LIG 1 5.495 -3.222 1.979 0.00 0.00 +0.033 A ATOM 43 C LIG 1 5.865 -4.521 1.621 0.00 0.00 +0.126 A ATOM 44 C LIG 1 5.432 -5.073 0.411 0.00 0.00 +0.033 A ATOM 45 C LIG 1 4.628 -4.313 -0.444 0.00 0.00 +0.006 A BRANCH 43 46 ATOM 46 N LIG 1 6.720 -5.309 2.517 0.00 0.00 +0.056 N ATOM 47 O LIG 1 7.152 -6.392 2.095 0.00 0.00 -0.126 OA ATOM 48 O LIG 1 6.961 -4.847 3.643 0.00 0.00 -0.126 OA ENDBRANCH 43 46 ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 19 37 ENDBRANCH 16 17 BRANCH 16 49 ATOM 49 C LIG 1 -2.475 -0.317 1.349 0.00 0.00 +0.024 C BRANCH 49 50 ATOM 50 C LIG 1 -3.548 0.118 0.346 0.00 0.00 +0.003 C BRANCH 50 51 ATOM 51 C LIG 1 -4.881 0.483 1.015 0.00 0.00 +0.015 C BRANCH 51 52 ATOM 52 C LIG 1 -4.811 1.740 1.881 0.00 0.00 +0.077 C BRANCH 52 53 ATOM 53 N LIG 1 -6.123 2.058 2.437 0.00 0.00 -0.330 NA ATOM 54 H LIG 1 -6.019 2.842 3.088 0.00 0.00 +0.118 HD ATOM 55 H LIG 1 -6.459 1.272 2.991 0.00 0.00 +0.118 HD ENDBRANCH 52 53 ENDBRANCH 51 52 ENDBRANCH 50 51 ENDBRANCH 49 50 ENDBRANCH 16 49 ENDBRANCH 15 16 ENDBRANCH 1 15 BRANCH 1 56 ATOM 56 C LIG 1 0.573 1.534 2.387 0.00 0.00 +0.095 C BRANCH 56 57 ATOM 57 C LIG 1 0.431 2.724 3.377 0.00 0.00 +0.035 C BRANCH 57 58 ATOM 58 C LIG 1 0.796 4.116 2.851 0.00 0.00 +0.122 C BRANCH 58 59 ATOM 59 C LIG 1 1.345 4.990 3.942 0.00 0.00 +0.305 C ATOM 60 O LIG 1 2.382 5.631 3.901 0.00 0.00 -0.251 OA BRANCH 59 61 ATOM 61 O LIG 1 0.548 5.051 5.026 0.00 0.00 -0.481 OA ATOM 62 H LIG 1 0.986 5.701 5.614 0.00 0.00 +0.295 HD ENDBRANCH 59 61 ENDBRANCH 58 59 ENDBRANCH 57 58 ENDBRANCH 56 57 BRANCH 56 63 ATOM 63 C LIG 1 2.068 1.060 2.342 0.00 0.00 +0.131 C BRANCH 63 64 ATOM 64 N LIG 1 3.080 2.080 1.997 0.00 0.00 -0.283 N ATOM 65 C LIG 1 3.488 2.369 0.698 0.00 0.00 +0.302 C ATOM 66 N LIG 1 2.664 1.879 -0.269 0.00 0.00 -0.299 N ATOM 67 H LIG 1 1.688 1.929 -0.020 0.00 0.00 +0.150 HD ATOM 68 O LIG 1 4.516 2.983 0.429 0.00 0.00 -0.253 OA BRANCH 66 69 ATOM 69 C LIG 1 3.002 1.944 -1.674 0.00 0.00 +0.106 C BRANCH 69 70 ATOM 70 C LIG 1 2.393 3.160 -2.364 0.00 0.00 +0.023 C BRANCH 70 71 ATOM 71 C LIG 1 2.677 3.183 -3.869 0.00 0.00 +0.036 C BRANCH 71 72 ATOM 72 C LIG 1 2.159 1.957 -4.585 0.00 0.00 -0.047 A ATOM 73 C LIG 1 3.060 0.999 -5.085 0.00 0.00 +0.005 A ATOM 74 C LIG 1 2.588 -0.157 -5.708 0.00 0.00 +0.015 A ATOM 75 C LIG 1 1.216 -0.359 -5.838 0.00 0.00 +0.018 A ATOM 76 BR LIG 1 0.575 -1.941 -6.650 0.00 0.00 -0.050 Br ATOM 77 C LIG 1 0.312 0.585 -5.357 0.00 0.00 +0.015 A ATOM 78 C LIG 1 0.782 1.746 -4.739 0.00 0.00 +0.005 A ENDBRANCH 71 72 ENDBRANCH 70 71 ENDBRANCH 69 70 ENDBRANCH 66 69 BRANCH 64 79 ATOM 79 C LIG 1 3.956 2.571 3.071 0.00 0.00 +0.118 C BRANCH 79 80 ATOM 80 C LIG 1 5.237 1.759 3.243 0.00 0.00 +0.114 C BRANCH 80 81 ATOM 81 C LIG 1 5.025 0.616 4.201 0.00 0.00 +0.212 C ATOM 82 O LIG 1 4.646 -0.497 3.855 0.00 0.00 -0.276 OA ATOM 83 N LIG 1 5.229 0.905 5.517 0.00 0.00 -0.329 N ATOM 84 H LIG 1 5.180 0.129 6.170 0.00 0.00 +0.145 HD ATOM 85 H LIG 1 5.708 1.746 5.819 0.00 0.00 +0.145 HD ENDBRANCH 80 81 ENDBRANCH 79 80 ENDBRANCH 64 79 ENDBRANCH 63 64 ENDBRANCH 56 63 ENDBRANCH 1 56 TORSDOF 37