REMARK Name = BDB001898 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.045 0.275 -1.329 0.00 0.00 -0.279 N ATOM 2 C LIG 1 1.086 -0.477 -2.507 0.00 0.00 +0.303 C ATOM 3 N LIG 1 2.330 -0.601 -3.066 0.00 0.00 -0.299 N ATOM 4 H LIG 1 2.787 0.297 -3.128 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 0.097 -0.987 -3.025 0.00 0.00 -0.253 OA ENDROOT BRANCH 1 6 ATOM 6 C LIG 1 -0.297 0.482 -0.747 0.00 0.00 +0.132 C BRANCH 6 7 ATOM 7 C LIG 1 -0.729 1.973 -0.599 0.00 0.00 +0.095 C BRANCH 7 8 ATOM 8 N LIG 1 -1.981 2.102 0.215 0.00 0.00 -0.279 N ATOM 9 C LIG 1 -3.110 1.301 0.058 0.00 0.00 +0.303 C ATOM 10 N LIG 1 -3.279 0.781 -1.191 0.00 0.00 -0.299 N ATOM 11 H LIG 1 -3.091 1.457 -1.917 0.00 0.00 +0.150 HD ATOM 12 O LIG 1 -3.889 1.069 0.976 0.00 0.00 -0.253 OA BRANCH 8 13 ATOM 13 C LIG 1 -2.004 3.088 1.320 0.00 0.00 +0.132 C BRANCH 13 14 ATOM 14 C LIG 1 -1.624 2.606 2.748 0.00 0.00 +0.092 C BRANCH 14 15 ATOM 15 N LIG 1 -2.513 1.552 3.226 0.00 0.00 -0.295 N ATOM 16 H LIG 1 -2.922 0.971 2.494 0.00 0.00 +0.151 HD ATOM 17 C LIG 1 -3.423 1.790 4.215 0.00 0.00 +0.297 C ATOM 18 O LIG 1 -3.545 2.821 4.860 0.00 0.00 -0.253 OA ATOM 19 N LIG 1 -4.213 0.712 4.442 0.00 0.00 -0.313 N ATOM 20 H LIG 1 -3.762 -0.189 4.354 0.00 0.00 +0.146 HD ATOM 21 H LIG 1 -4.824 0.809 5.242 0.00 0.00 +0.146 HD ENDBRANCH 14 15 BRANCH 14 22 ATOM 22 C LIG 1 -0.164 2.172 2.910 0.00 0.00 +0.035 C BRANCH 22 23 ATOM 23 C LIG 1 0.800 3.356 2.902 0.00 0.00 +0.122 C BRANCH 23 24 ATOM 24 C LIG 1 2.226 2.887 2.947 0.00 0.00 +0.305 C ATOM 25 O LIG 1 2.921 2.712 1.958 0.00 0.00 -0.251 OA BRANCH 24 26 ATOM 26 O LIG 1 2.662 2.667 4.196 0.00 0.00 -0.481 OA ATOM 27 H LIG 1 3.574 2.277 4.137 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 -4.369 -0.125 -1.512 0.00 0.00 +0.106 C BRANCH 28 29 ATOM 29 C LIG 1 -3.950 -1.166 -2.558 0.00 0.00 +0.019 C BRANCH 29 30 ATOM 30 C LIG 1 -3.434 -0.549 -3.865 0.00 0.00 +0.004 C BRANCH 30 31 ATOM 31 C LIG 1 -2.981 -1.604 -4.892 0.00 0.00 -0.017 C ATOM 32 C LIG 1 -2.151 -0.935 -5.991 0.00 0.00 +0.007 C ATOM 33 C LIG 1 -4.169 -2.344 -5.510 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 -0.791 2.661 -1.982 0.00 0.00 +0.024 C BRANCH 34 35 ATOM 35 C LIG 1 -1.252 4.121 -1.976 0.00 0.00 +0.003 C BRANCH 35 36 ATOM 36 C LIG 1 -0.177 5.092 -1.478 0.00 0.00 +0.015 C BRANCH 36 37 ATOM 37 C LIG 1 -0.719 6.521 -1.411 0.00 0.00 +0.077 C BRANCH 37 38 ATOM 38 N LIG 1 0.314 7.459 -1.009 0.00 0.00 -0.330 NA ATOM 39 H LIG 1 1.091 7.460 -1.668 0.00 0.00 +0.118 HD ATOM 40 H LIG 1 0.695 7.222 -0.095 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 2.485 -1.391 -4.283 0.00 0.00 +0.110 C BRANCH 41 42 ATOM 42 C LIG 1 3.924 -1.377 -4.812 0.00 0.00 +0.054 C BRANCH 42 43 ATOM 43 C LIG 1 4.345 -0.007 -5.295 0.00 0.00 -0.046 A ATOM 44 C LIG 1 5.238 0.769 -4.542 0.00 0.00 +0.005 A ATOM 45 C LIG 1 5.594 2.056 -4.960 0.00 0.00 +0.015 A ATOM 46 C LIG 1 5.060 2.574 -6.135 0.00 0.00 +0.018 A ATOM 47 BR LIG 1 5.526 4.323 -6.687 0.00 0.00 -0.050 Br ATOM 48 C LIG 1 4.176 1.817 -6.901 0.00 0.00 +0.015 A ATOM 49 C LIG 1 3.822 0.529 -6.482 0.00 0.00 +0.005 A ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 3 41 BRANCH 1 50 ATOM 50 C LIG 1 2.165 0.297 -0.345 0.00 0.00 +0.095 C BRANCH 50 51 ATOM 51 C LIG 1 3.430 1.057 -0.795 0.00 0.00 +0.035 C BRANCH 51 52 ATOM 52 C LIG 1 3.143 2.462 -1.331 0.00 0.00 +0.122 C BRANCH 52 53 ATOM 53 C LIG 1 4.425 3.230 -1.540 0.00 0.00 +0.305 C ATOM 54 O LIG 1 5.537 2.732 -1.625 0.00 0.00 -0.251 OA BRANCH 53 55 ATOM 55 O LIG 1 4.215 4.556 -1.691 0.00 0.00 -0.481 OA ATOM 56 H LIG 1 3.289 4.824 -1.569 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 2.507 -1.148 0.151 0.00 0.00 +0.131 C BRANCH 57 61 ATOM 58 N LIG 1 0.449 -1.757 1.952 0.00 0.00 -0.299 N ATOM 59 H LIG 1 0.619 -2.571 1.382 0.00 0.00 +0.150 HD ATOM 60 C LIG 1 1.603 -1.239 2.481 0.00 0.00 +0.302 C ATOM 61 N LIG 1 2.696 -1.242 1.617 0.00 0.00 -0.283 N ATOM 62 O LIG 1 1.650 -0.820 3.634 0.00 0.00 -0.253 OA BRANCH 61 63 ATOM 63 C LIG 1 3.995 -0.751 2.116 0.00 0.00 +0.118 C BRANCH 63 64 ATOM 64 C LIG 1 4.431 -1.251 3.497 0.00 0.00 +0.114 C BRANCH 64 65 ATOM 65 C LIG 1 4.257 -0.157 4.531 0.00 0.00 +0.212 C ATOM 66 O LIG 1 4.721 0.976 4.421 0.00 0.00 -0.276 OA ATOM 67 N LIG 1 3.512 -0.500 5.620 0.00 0.00 -0.329 N ATOM 68 H LIG 1 2.651 -0.984 5.363 0.00 0.00 +0.145 HD ATOM 69 H LIG 1 3.321 0.287 6.232 0.00 0.00 +0.145 HD ENDBRANCH 64 65 ENDBRANCH 63 64 ENDBRANCH 61 63 BRANCH 58 70 ATOM 70 C LIG 1 -0.746 -1.826 2.776 0.00 0.00 +0.106 C BRANCH 70 71 ATOM 71 C LIG 1 -2.020 -2.024 1.958 0.00 0.00 +0.023 C BRANCH 71 72 ATOM 72 C LIG 1 -2.124 -3.375 1.249 0.00 0.00 +0.036 C BRANCH 72 77 ATOM 73 C LIG 1 -2.146 -7.807 5.026 0.00 0.00 +0.044 C ATOM 74 C LIG 1 -2.140 -6.667 4.051 0.00 0.00 -0.050 A ATOM 75 C LIG 1 -1.033 -6.444 3.229 0.00 0.00 +0.003 A ATOM 76 C LIG 1 -1.030 -5.389 2.310 0.00 0.00 +0.004 A ATOM 77 C LIG 1 -2.138 -4.544 2.200 0.00 0.00 -0.047 A ATOM 78 C LIG 1 -3.257 -4.782 3.009 0.00 0.00 +0.004 A ATOM 79 C LIG 1 -3.260 -5.841 3.920 0.00 0.00 +0.003 A ENDBRANCH 72 77 ENDBRANCH 71 72 ENDBRANCH 70 71 ENDBRANCH 58 70 ENDBRANCH 57 61 ENDBRANCH 50 57 ENDBRANCH 1 50 TORSDOF 36