REMARK Name = BDB001905 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.052 2.073 -0.167 0.00 0.00 -0.279 N ATOM 2 C LIG 1 1.162 2.361 0.465 0.00 0.00 +0.303 C ATOM 3 N LIG 1 1.067 2.559 1.819 0.00 0.00 -0.299 N ATOM 4 H LIG 1 0.251 2.165 2.271 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 2.237 2.390 -0.127 0.00 0.00 -0.253 OA ENDROOT BRANCH 3 6 ATOM 6 C LIG 1 2.259 2.655 2.645 0.00 0.00 +0.110 C BRANCH 6 7 ATOM 7 C LIG 1 2.063 3.557 3.868 0.00 0.00 +0.054 C BRANCH 7 8 ATOM 8 C LIG 1 1.935 5.051 3.630 0.00 0.00 -0.046 A ATOM 9 C LIG 1 1.389 5.841 4.654 0.00 0.00 +0.005 A ATOM 10 C LIG 1 1.286 7.228 4.516 0.00 0.00 +0.015 A ATOM 11 C LIG 1 1.746 7.840 3.354 0.00 0.00 +0.018 A ATOM 12 BR LIG 1 1.607 9.713 3.159 0.00 0.00 -0.050 Br ATOM 13 C LIG 1 2.303 7.079 2.332 0.00 0.00 +0.015 A ATOM 14 C LIG 1 2.400 5.690 2.472 0.00 0.00 +0.005 A ENDBRANCH 7 8 ENDBRANCH 6 7 ENDBRANCH 3 6 BRANCH 1 15 ATOM 15 C LIG 1 -0.004 1.650 -1.581 0.00 0.00 +0.132 C BRANCH 15 16 ATOM 16 C LIG 1 0.945 0.475 -1.980 0.00 0.00 +0.095 C BRANCH 16 17 ATOM 17 N LIG 1 1.012 0.347 -3.477 0.00 0.00 -0.279 N ATOM 18 C LIG 1 1.670 1.329 -4.193 0.00 0.00 +0.303 C ATOM 19 N LIG 1 2.949 1.650 -3.921 0.00 0.00 -0.299 N ATOM 20 H LIG 1 3.241 2.408 -4.527 0.00 0.00 +0.150 HD ATOM 21 O LIG 1 1.150 1.909 -5.145 0.00 0.00 -0.253 OA BRANCH 17 22 ATOM 22 C LIG 1 -0.212 -0.165 -4.143 0.00 0.00 +0.132 C BRANCH 22 23 ATOM 23 C LIG 1 0.032 -1.186 -5.298 0.00 0.00 +0.092 C BRANCH 23 24 ATOM 24 N LIG 1 0.954 -2.250 -4.902 0.00 0.00 -0.295 N ATOM 25 H LIG 1 1.894 -1.940 -4.686 0.00 0.00 +0.151 HD ATOM 26 C LIG 1 0.526 -3.268 -4.103 0.00 0.00 +0.297 C ATOM 27 O LIG 1 -0.618 -3.427 -3.706 0.00 0.00 -0.253 OA ATOM 28 N LIG 1 1.534 -4.111 -3.767 0.00 0.00 -0.313 N ATOM 29 H LIG 1 2.180 -4.333 -4.512 0.00 0.00 +0.146 HD ATOM 30 H LIG 1 1.215 -4.928 -3.256 0.00 0.00 +0.146 HD ENDBRANCH 23 24 BRANCH 23 31 ATOM 31 C LIG 1 0.501 -0.550 -6.620 0.00 0.00 +0.035 C BRANCH 31 32 ATOM 32 C LIG 1 0.536 -1.531 -7.799 0.00 0.00 +0.122 C BRANCH 32 33 ATOM 33 C LIG 1 -0.770 -2.213 -8.099 0.00 0.00 +0.305 C ATOM 34 O LIG 1 -0.903 -3.351 -8.521 0.00 0.00 -0.251 OA BRANCH 33 35 ATOM 35 O LIG 1 -1.849 -1.423 -7.940 0.00 0.00 -0.481 OA ATOM 36 H LIG 1 -2.592 -2.013 -8.197 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 3.989 1.119 -3.053 0.00 0.00 +0.106 C BRANCH 37 38 ATOM 38 C LIG 1 4.189 -0.394 -3.133 0.00 0.00 +0.023 C BRANCH 38 39 ATOM 39 C LIG 1 5.534 -0.810 -2.515 0.00 0.00 +0.036 C BRANCH 39 40 ATOM 40 C LIG 1 5.376 -1.740 -1.336 0.00 0.00 -0.047 A ATOM 41 C LIG 1 5.128 -1.230 -0.057 0.00 0.00 +0.005 A ATOM 42 C LIG 1 4.971 -2.095 1.031 0.00 0.00 +0.015 A ATOM 43 C LIG 1 5.063 -3.471 0.840 0.00 0.00 +0.018 A ATOM 44 BR LIG 1 4.814 -4.639 2.308 0.00 0.00 -0.050 Br ATOM 45 C LIG 1 5.313 -3.995 -0.426 0.00 0.00 +0.015 A ATOM 46 C LIG 1 5.462 -3.129 -1.513 0.00 0.00 +0.005 A ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 19 37 ENDBRANCH 16 17 BRANCH 16 47 ATOM 47 C LIG 1 0.573 -0.874 -1.315 0.00 0.00 +0.024 C BRANCH 47 48 ATOM 48 C LIG 1 1.175 -1.077 0.076 0.00 0.00 +0.003 C BRANCH 48 49 ATOM 49 C LIG 1 0.905 -2.464 0.673 0.00 0.00 +0.015 C BRANCH 49 50 ATOM 50 C LIG 1 1.374 -3.627 -0.202 0.00 0.00 +0.077 C BRANCH 50 51 ATOM 51 N LIG 1 1.324 -4.890 0.524 0.00 0.00 -0.330 NA ATOM 52 H LIG 1 1.914 -4.834 1.353 0.00 0.00 +0.118 HD ATOM 53 H LIG 1 0.371 -5.044 0.857 0.00 0.00 +0.118 HD ENDBRANCH 50 51 ENDBRANCH 49 50 ENDBRANCH 48 49 ENDBRANCH 47 48 ENDBRANCH 16 47 ENDBRANCH 15 16 ENDBRANCH 1 15 BRANCH 1 54 ATOM 54 C LIG 1 -1.324 2.687 0.317 0.00 0.00 +0.095 C BRANCH 54 55 ATOM 55 C LIG 1 -1.943 3.718 -0.666 0.00 0.00 +0.035 C BRANCH 55 56 ATOM 56 C LIG 1 -1.070 4.950 -0.920 0.00 0.00 +0.122 C BRANCH 56 57 ATOM 57 C LIG 1 -1.223 5.979 0.164 0.00 0.00 +0.305 C ATOM 58 O LIG 1 -1.813 7.042 0.069 0.00 0.00 -0.251 OA BRANCH 57 59 ATOM 59 O LIG 1 -0.630 5.615 1.311 0.00 0.00 -0.481 OA ATOM 60 H LIG 1 -0.708 6.389 1.911 0.00 0.00 +0.295 HD ENDBRANCH 57 59 ENDBRANCH 56 57 ENDBRANCH 55 56 ENDBRANCH 54 55 BRANCH 54 61 ATOM 61 C LIG 1 -2.364 1.599 0.710 0.00 0.00 +0.131 C BRANCH 61 62 ATOM 62 N LIG 1 -2.653 1.610 2.162 0.00 0.00 -0.283 N ATOM 63 C LIG 1 -2.599 0.514 3.012 0.00 0.00 +0.302 C ATOM 64 N LIG 1 -2.041 -0.617 2.485 0.00 0.00 -0.299 N ATOM 65 H LIG 1 -1.257 -0.454 1.874 0.00 0.00 +0.150 HD ATOM 66 O LIG 1 -3.052 0.552 4.155 0.00 0.00 -0.253 OA BRANCH 62 67 ATOM 67 C LIG 1 -3.388 2.776 2.680 0.00 0.00 +0.118 C BRANCH 67 68 ATOM 68 C LIG 1 -4.899 2.598 2.584 0.00 0.00 +0.114 C BRANCH 68 69 ATOM 69 C LIG 1 -5.589 3.691 3.357 0.00 0.00 +0.212 C ATOM 70 O LIG 1 -6.059 4.693 2.829 0.00 0.00 -0.276 OA ATOM 71 N LIG 1 -5.635 3.510 4.707 0.00 0.00 -0.329 N ATOM 72 H LIG 1 -6.125 4.202 5.260 0.00 0.00 +0.145 HD ATOM 73 H LIG 1 -5.374 2.634 5.150 0.00 0.00 +0.145 HD ENDBRANCH 68 69 ENDBRANCH 67 68 ENDBRANCH 62 67 BRANCH 64 74 ATOM 74 C LIG 1 -1.972 -1.836 3.269 0.00 0.00 +0.106 C BRANCH 74 75 ATOM 75 C LIG 1 -3.325 -2.515 3.493 0.00 0.00 +0.023 C BRANCH 75 76 ATOM 76 C LIG 1 -4.086 -2.858 2.204 0.00 0.00 +0.036 C BRANCH 76 77 ATOM 77 C LIG 1 -3.394 -3.848 1.300 0.00 0.00 -0.047 A ATOM 78 C LIG 1 -3.028 -3.475 -0.001 0.00 0.00 +0.005 A ATOM 79 C LIG 1 -2.430 -4.396 -0.864 0.00 0.00 +0.015 A ATOM 80 C LIG 1 -2.191 -5.698 -0.429 0.00 0.00 +0.018 A ATOM 81 BR LIG 1 -1.378 -6.944 -1.594 0.00 0.00 -0.050 Br ATOM 82 C LIG 1 -2.544 -6.085 0.860 0.00 0.00 +0.015 A ATOM 83 C LIG 1 -3.148 -5.166 1.720 0.00 0.00 +0.005 A ENDBRANCH 76 77 ENDBRANCH 75 76 ENDBRANCH 74 75 ENDBRANCH 64 74 ENDBRANCH 61 62 ENDBRANCH 54 61 ENDBRANCH 1 54 TORSDOF 36