REMARK Name = BDB012035 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.633 0.966 0.536 0.00 0.00 -0.010 A ATOM 2 C LIG 1 -0.772 -0.175 -0.264 0.00 0.00 +0.008 A ATOM 3 C LIG 1 -1.917 -0.968 -0.176 0.00 0.00 +0.013 A ATOM 4 C LIG 1 -2.944 -0.634 0.716 0.00 0.00 +0.037 A ATOM 5 C LIG 1 -2.819 0.515 1.506 0.00 0.00 +0.013 A ATOM 6 C LIG 1 -1.668 1.310 1.415 0.00 0.00 +0.008 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 -4.072 -1.601 0.866 0.00 0.00 +0.244 C ATOM 8 N LIG 1 -5.188 -1.185 1.559 0.00 0.00 -0.307 N ATOM 9 H LIG 1 -5.382 -0.186 1.650 0.00 0.00 +0.149 HD ATOM 10 O LIG 1 -3.982 -2.732 0.398 0.00 0.00 -0.270 OA BRANCH 8 11 ATOM 11 C LIG 1 -6.265 -2.120 1.848 0.00 0.00 +0.093 C ATOM 12 C LIG 1 -7.179 -2.395 0.648 0.00 0.00 +0.131 C ATOM 13 N LIG 1 -8.272 -1.431 0.763 0.00 0.00 -0.287 N ATOM 14 C LIG 1 -9.369 -1.344 -0.068 0.00 0.00 +0.237 C ATOM 15 O LIG 1 -10.358 -0.673 0.255 0.00 0.00 -0.274 OA ATOM 16 C LIG 1 -8.278 -0.801 2.083 0.00 0.00 +0.164 C ATOM 17 C LIG 1 -7.228 -1.564 2.894 0.00 0.00 +0.055 C BRANCH 16 18 ATOM 18 C LIG 1 -7.929 0.692 1.923 0.00 0.00 +0.234 C ATOM 19 N LIG 1 -9.041 1.496 1.776 0.00 0.00 -0.307 N ATOM 20 H LIG 1 -9.916 1.019 1.568 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 -6.772 1.104 1.853 0.00 0.00 -0.274 OA BRANCH 19 22 ATOM 22 C LIG 1 -8.967 2.926 1.488 0.00 0.00 +0.103 C ATOM 23 C LIG 1 -10.335 3.473 1.087 0.00 0.00 -0.024 A ATOM 24 C LIG 1 -10.845 4.674 1.623 0.00 0.00 -0.042 A ATOM 25 C LIG 1 -12.120 5.127 1.239 0.00 0.00 +0.004 A ATOM 26 C LIG 1 -12.872 4.427 0.296 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -12.355 3.269 -0.274 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -10.072 5.478 2.637 0.00 0.00 +0.035 C ATOM 29 C LIG 1 -8.581 5.173 2.595 0.00 0.00 +0.007 C ATOM 30 C LIG 1 -11.098 2.804 0.112 0.00 0.00 +0.006 A ATOM 31 C LIG 1 -8.354 3.672 2.688 0.00 0.00 +0.027 C ENDBRANCH 19 22 ENDBRANCH 16 18 BRANCH 14 32 ATOM 32 C LIG 1 -9.326 -2.108 -1.419 0.00 0.00 +0.164 C BRANCH 32 33 ATOM 33 N LIG 1 -10.614 -2.804 -1.528 0.00 0.00 -0.302 N ATOM 34 H LIG 1 -11.440 -2.213 -1.561 0.00 0.00 +0.150 HD ATOM 35 C LIG 1 -10.780 -4.038 -0.930 0.00 0.00 +0.230 C ATOM 36 O LIG 1 -9.861 -4.653 -0.394 0.00 0.00 -0.274 OA BRANCH 35 37 ATOM 37 C LIG 1 -12.229 -4.571 -0.971 0.00 0.00 +0.137 C ATOM 38 C LIG 1 -13.023 -3.945 0.177 0.00 0.00 +0.034 C BRANCH 37 39 ATOM 39 N LIG 1 -12.250 -6.043 -0.823 0.00 0.00 -0.309 NA ATOM 40 H LIG 1 -11.595 -6.283 -0.073 0.00 0.00 +0.122 HD ATOM 41 C LIG 1 -11.805 -6.711 -2.042 0.00 0.00 +0.101 C ENDBRANCH 37 39 ENDBRANCH 35 37 ENDBRANCH 32 33 BRANCH 32 42 ATOM 42 C LIG 1 -9.049 -1.187 -2.649 0.00 0.00 -0.011 C ATOM 43 C LIG 1 -8.928 -2.057 -3.917 0.00 0.00 +0.013 C ATOM 44 C LIG 1 -7.714 -0.434 -2.473 0.00 0.00 +0.013 C ATOM 45 C LIG 1 -10.163 -0.153 -2.886 0.00 0.00 +0.013 C ENDBRANCH 32 42 ENDBRANCH 14 32 ENDBRANCH 8 11 ENDBRANCH 4 7 BRANCH 1 46 ATOM 46 C LIG 1 0.660 1.744 0.500 0.00 0.00 +0.264 C BRANCH 46 47 ATOM 47 O LIG 1 1.607 1.009 1.277 0.00 0.00 -0.487 OA BRANCH 47 51 ATOM 48 C LIG 1 5.702 1.554 0.708 0.00 0.00 -0.045 A ATOM 49 C LIG 1 5.183 0.445 1.386 0.00 0.00 +0.007 A ATOM 50 C LIG 1 3.806 0.314 1.567 0.00 0.00 +0.046 A ATOM 51 C LIG 1 2.928 1.276 1.067 0.00 0.00 +0.121 A ATOM 52 C LIG 1 3.440 2.403 0.426 0.00 0.00 +0.046 A ATOM 53 C LIG 1 4.819 2.537 0.239 0.00 0.00 +0.007 A BRANCH 48 54 ATOM 54 C LIG 1 7.193 1.667 0.457 0.00 0.00 +0.065 C BRANCH 54 55 ATOM 55 C LIG 1 7.613 0.861 -0.793 0.00 0.00 +0.144 C BRANCH 55 57 ATOM 56 C LIG 1 8.817 -0.954 0.403 0.00 0.00 +0.230 C ATOM 57 N LIG 1 7.843 -0.557 -0.488 0.00 0.00 -0.304 N ATOM 58 H LIG 1 7.565 -1.227 -1.196 0.00 0.00 +0.149 HD ATOM 59 O LIG 1 9.582 -0.134 0.912 0.00 0.00 -0.274 OA BRANCH 56 60 ATOM 60 C LIG 1 8.892 -2.477 0.700 0.00 0.00 +0.137 C ATOM 61 C LIG 1 7.513 -3.139 0.747 0.00 0.00 +0.034 C BRANCH 60 63 ATOM 62 C LIG 1 10.872 -3.128 1.953 0.00 0.00 +0.101 C ATOM 63 N LIG 1 9.486 -2.682 2.046 0.00 0.00 -0.309 NA ATOM 64 H LIG 1 9.491 -1.779 2.524 0.00 0.00 +0.122 HD ENDBRANCH 60 63 ENDBRANCH 56 60 ENDBRANCH 55 57 BRANCH 55 65 ATOM 65 C LIG 1 8.811 1.347 -1.642 0.00 0.00 +0.158 C ATOM 66 O LIG 1 9.251 0.631 -2.548 0.00 0.00 -0.295 OA BRANCH 65 67 ATOM 67 C LIG 1 9.383 2.735 -1.412 0.00 0.00 +0.073 C ATOM 68 C LIG 1 10.761 2.948 -2.068 0.00 0.00 +0.089 C ATOM 69 C LIG 1 11.272 4.371 -1.756 0.00 0.00 +0.040 C ATOM 70 C LIG 1 10.223 5.434 -1.916 0.00 0.00 -0.030 C ATOM 71 C LIG 1 8.921 5.154 -2.057 0.00 0.00 -0.030 C ATOM 72 C LIG 1 8.392 3.753 -2.021 0.00 0.00 +0.038 C BRANCH 68 73 ATOM 73 C LIG 1 11.910 1.994 -1.756 0.00 0.00 +0.218 C ATOM 74 N LIG 1 11.875 1.270 -0.590 0.00 0.00 -0.308 N ATOM 75 H LIG 1 10.989 1.016 -0.167 0.00 0.00 +0.149 HD ATOM 76 O LIG 1 12.894 1.983 -2.501 0.00 0.00 -0.275 OA BRANCH 74 77 ATOM 77 C LIG 1 12.994 0.404 -0.231 0.00 0.00 +0.103 C ATOM 78 C LIG 1 12.890 -1.018 -0.762 0.00 0.00 -0.024 A ATOM 79 C LIG 1 13.758 -1.982 -0.213 0.00 0.00 -0.042 A ATOM 80 C LIG 1 13.731 -3.301 -0.680 0.00 0.00 +0.004 A ATOM 81 C LIG 1 12.850 -3.667 -1.695 0.00 0.00 +0.000 A ATOM 82 C LIG 1 12.015 -2.713 -2.266 0.00 0.00 +0.000 A ATOM 83 C LIG 1 14.776 -1.553 0.813 0.00 0.00 +0.035 C ATOM 84 C LIG 1 14.229 -0.543 1.822 0.00 0.00 +0.007 C ATOM 85 C LIG 1 12.041 -1.395 -1.810 0.00 0.00 +0.006 A ATOM 86 C LIG 1 13.114 0.367 1.298 0.00 0.00 +0.027 C ENDBRANCH 74 77 ENDBRANCH 68 73 ENDBRANCH 65 67 ENDBRANCH 55 65 ENDBRANCH 54 55 ENDBRANCH 48 54 ENDBRANCH 47 51 ENDBRANCH 46 47 ENDBRANCH 1 46 TORSDOF 21