REMARK Name = BDB015303 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.881 -0.228 0.349 0.00 0.00 -0.012 A ATOM 2 C LIG 1 1.800 0.655 -0.245 0.00 0.00 +0.046 A ATOM 3 CL LIG 1 1.528 2.364 -0.275 0.00 0.00 -0.083 Cl ATOM 4 C LIG 1 2.982 0.189 -0.836 0.00 0.00 +0.033 A ATOM 5 C LIG 1 3.284 -1.175 -0.826 0.00 0.00 +0.038 A ATOM 6 C LIG 1 2.381 -2.060 -0.228 0.00 0.00 +0.013 A ATOM 7 C LIG 1 1.200 -1.596 0.358 0.00 0.00 +0.007 A ENDROOT BRANCH 5 8 ATOM 8 C LIG 1 4.525 -1.743 -1.435 0.00 0.00 +0.244 C ATOM 9 N LIG 1 5.471 -0.860 -1.903 0.00 0.00 -0.307 N ATOM 10 H LIG 1 5.436 0.111 -1.608 0.00 0.00 +0.149 HD ATOM 11 O LIG 1 4.686 -2.958 -1.506 0.00 0.00 -0.270 OA BRANCH 9 12 ATOM 12 C LIG 1 6.749 -1.331 -2.412 0.00 0.00 +0.093 C ATOM 13 C LIG 1 7.761 -1.592 -1.288 0.00 0.00 +0.131 C ATOM 14 N LIG 1 8.622 -0.412 -1.238 0.00 0.00 -0.287 N ATOM 15 C LIG 1 9.648 -0.132 -0.356 0.00 0.00 +0.237 C ATOM 16 O LIG 1 10.244 0.946 -0.477 0.00 0.00 -0.274 OA ATOM 17 C LIG 1 8.272 0.541 -2.292 0.00 0.00 +0.164 C ATOM 18 C LIG 1 7.441 -0.276 -3.280 0.00 0.00 +0.055 C BRANCH 17 19 ATOM 19 C LIG 1 7.459 1.703 -1.671 0.00 0.00 +0.234 C ATOM 20 N LIG 1 8.229 2.754 -1.232 0.00 0.00 -0.307 N ATOM 21 H LIG 1 9.222 2.561 -1.102 0.00 0.00 +0.149 HD ATOM 22 O LIG 1 6.241 1.653 -1.501 0.00 0.00 -0.274 OA BRANCH 20 23 ATOM 23 C LIG 1 7.670 3.858 -0.463 0.00 0.00 +0.103 C ATOM 24 C LIG 1 8.231 5.171 -0.979 0.00 0.00 -0.024 A ATOM 25 C LIG 1 9.084 5.974 -0.203 0.00 0.00 -0.042 A ATOM 26 C LIG 1 9.543 7.193 -0.729 0.00 0.00 +0.004 A ATOM 27 C LIG 1 9.180 7.601 -2.013 0.00 0.00 +0.000 A ATOM 28 C LIG 1 8.355 6.797 -2.792 0.00 0.00 +0.000 A ATOM 29 C LIG 1 9.460 5.593 1.206 0.00 0.00 +0.035 C ATOM 30 C LIG 1 9.298 4.101 1.470 0.00 0.00 +0.007 C ATOM 31 C LIG 1 7.882 5.591 -2.279 0.00 0.00 +0.006 A ATOM 32 C LIG 1 7.910 3.633 1.040 0.00 0.00 +0.027 C ENDBRANCH 20 23 ENDBRANCH 17 19 BRANCH 15 33 ATOM 33 C LIG 1 9.890 -1.075 0.875 0.00 0.00 +0.164 C BRANCH 33 34 ATOM 34 C LIG 1 11.167 -0.734 1.739 0.00 0.00 -0.011 C ATOM 35 C LIG 1 11.068 0.670 2.369 0.00 0.00 +0.013 C ATOM 36 C LIG 1 12.465 -0.817 0.910 0.00 0.00 +0.013 C ATOM 37 C LIG 1 11.293 -1.730 2.920 0.00 0.00 +0.013 C ENDBRANCH 33 34 BRANCH 33 38 ATOM 38 N LIG 1 9.882 -2.499 0.494 0.00 0.00 -0.302 N ATOM 39 H LIG 1 10.538 -2.803 -0.212 0.00 0.00 +0.150 HD ATOM 40 C LIG 1 9.075 -3.414 1.138 0.00 0.00 +0.230 C ATOM 41 O LIG 1 8.325 -3.076 2.057 0.00 0.00 -0.274 OA BRANCH 40 42 ATOM 42 C LIG 1 9.181 -4.899 0.692 0.00 0.00 +0.137 C ATOM 43 C LIG 1 9.695 -5.141 -0.726 0.00 0.00 +0.034 C BRANCH 42 44 ATOM 44 N LIG 1 7.890 -5.596 0.932 0.00 0.00 -0.309 NA ATOM 45 H LIG 1 7.642 -5.419 1.915 0.00 0.00 +0.122 HD ATOM 46 C LIG 1 6.782 -5.115 0.107 0.00 0.00 +0.101 C ENDBRANCH 42 44 ENDBRANCH 40 42 ENDBRANCH 33 38 ENDBRANCH 15 33 ENDBRANCH 9 12 ENDBRANCH 5 8 BRANCH 1 47 ATOM 47 C LIG 1 -0.375 0.304 1.010 0.00 0.00 +0.138 C BRANCH 47 48 ATOM 48 N LIG 1 -1.367 -0.741 1.311 0.00 0.00 -0.340 N ATOM 49 H LIG 1 -1.649 -0.669 2.284 0.00 0.00 +0.146 HD BRANCH 48 57 ATOM 50 C LIG 1 -8.527 0.773 0.283 0.00 0.00 +0.237 C ATOM 51 N LIG 1 -7.348 0.126 -0.059 0.00 0.00 -0.284 N ATOM 52 C LIG 1 -7.308 -0.620 -1.336 0.00 0.00 +0.167 C ATOM 53 C LIG 1 -5.979 -0.400 -2.069 0.00 0.00 +0.067 C ATOM 54 C LIG 1 -4.778 -0.552 -1.175 0.00 0.00 -0.040 A ATOM 55 C LIG 1 -4.911 -0.398 0.209 0.00 0.00 -0.025 A ATOM 56 C LIG 1 -3.769 -0.504 1.020 0.00 0.00 +0.028 A ATOM 57 C LIG 1 -2.498 -0.710 0.468 0.00 0.00 +0.028 A ATOM 58 C LIG 1 -2.385 -0.862 -0.916 0.00 0.00 +0.023 A ATOM 59 C LIG 1 -3.514 -0.781 -1.733 0.00 0.00 +0.006 A ATOM 60 C LIG 1 -6.241 -0.128 0.865 0.00 0.00 +0.144 C ATOM 61 O LIG 1 -9.520 0.683 -0.452 0.00 0.00 -0.274 OA BRANCH 52 62 ATOM 62 C LIG 1 -7.675 -2.122 -1.189 0.00 0.00 +0.234 C ATOM 63 N LIG 1 -8.633 -2.372 -0.227 0.00 0.00 -0.307 N ATOM 64 H LIG 1 -9.148 -1.554 0.075 0.00 0.00 +0.149 HD ATOM 65 O LIG 1 -7.234 -2.977 -1.948 0.00 0.00 -0.274 OA BRANCH 63 66 ATOM 66 C LIG 1 -9.334 -3.632 -0.019 0.00 0.00 +0.103 C ATOM 67 C LIG 1 -10.572 -3.818 -0.879 0.00 0.00 -0.024 A ATOM 68 C LIG 1 -11.246 -5.054 -0.776 0.00 0.00 -0.042 A ATOM 69 C LIG 1 -12.424 -5.274 -1.502 0.00 0.00 +0.004 A ATOM 70 C LIG 1 -12.930 -4.278 -2.336 0.00 0.00 +0.000 A ATOM 71 C LIG 1 -12.270 -3.057 -2.442 0.00 0.00 +0.000 A ATOM 72 C LIG 1 -10.738 -6.090 0.195 0.00 0.00 +0.035 C ATOM 73 C LIG 1 -9.207 -6.170 0.287 0.00 0.00 +0.007 C ATOM 74 C LIG 1 -11.100 -2.822 -1.714 0.00 0.00 +0.006 A ATOM 75 C LIG 1 -8.453 -4.889 -0.091 0.00 0.00 +0.027 C ENDBRANCH 63 66 ENDBRANCH 52 62 BRANCH 50 76 ATOM 76 C LIG 1 -8.627 1.615 1.584 0.00 0.00 +0.164 C BRANCH 76 77 ATOM 77 C LIG 1 -9.482 0.946 2.711 0.00 0.00 -0.011 C ATOM 78 C LIG 1 -8.810 -0.348 3.214 0.00 0.00 +0.013 C ATOM 79 C LIG 1 -9.576 1.907 3.917 0.00 0.00 +0.013 C ATOM 80 C LIG 1 -10.915 0.611 2.263 0.00 0.00 +0.013 C ENDBRANCH 76 77 BRANCH 76 82 ATOM 81 C LIG 1 -8.437 4.040 1.078 0.00 0.00 +0.230 C ATOM 82 N LIG 1 -9.198 2.896 1.166 0.00 0.00 -0.302 N ATOM 83 H LIG 1 -9.967 2.878 0.495 0.00 0.00 +0.150 HD ATOM 84 O LIG 1 -7.317 4.143 1.570 0.00 0.00 -0.274 OA BRANCH 81 85 ATOM 85 C LIG 1 -9.132 5.203 0.329 0.00 0.00 +0.137 C ATOM 86 C LIG 1 -9.324 6.370 1.300 0.00 0.00 +0.034 C BRANCH 85 88 ATOM 87 C LIG 1 -10.786 5.495 -1.430 0.00 0.00 +0.101 C ATOM 88 N LIG 1 -10.430 4.739 -0.235 0.00 0.00 -0.309 NA ATOM 89 H LIG 1 -11.151 4.878 0.475 0.00 0.00 +0.122 HD ENDBRANCH 85 88 ENDBRANCH 81 85 ENDBRANCH 76 82 ENDBRANCH 50 76 ENDBRANCH 48 57 ENDBRANCH 47 48 ENDBRANCH 1 47 TORSDOF 19