REMARK Name = BDB013768 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.976 0.909 0.494 0.00 0.00 +0.037 A ATOM 2 C LIG 1 0.065 1.647 1.081 0.00 0.00 +0.013 A ATOM 3 C LIG 1 1.203 1.007 1.578 0.00 0.00 +0.006 A ATOM 4 C LIG 1 1.328 -0.386 1.493 0.00 0.00 -0.030 A ATOM 5 C LIG 1 0.272 -1.127 0.937 0.00 0.00 +0.006 A ATOM 6 C LIG 1 -0.875 -0.487 0.449 0.00 0.00 +0.013 A ENDROOT BRANCH 1 9 ATOM 7 N LIG 1 -3.011 1.014 -0.897 0.00 0.00 -0.307 N ATOM 8 H LIG 1 -2.949 0.011 -1.047 0.00 0.00 +0.149 HD ATOM 9 C LIG 1 -2.116 1.680 -0.085 0.00 0.00 +0.244 C ATOM 10 O LIG 1 -2.218 2.884 0.134 0.00 0.00 -0.270 OA BRANCH 7 15 ATOM 11 C LIG 1 -7.448 1.324 -0.402 0.00 0.00 +0.237 C ATOM 12 N LIG 1 -6.176 1.251 -0.922 0.00 0.00 -0.287 N ATOM 13 C LIG 1 -5.843 0.264 -1.949 0.00 0.00 +0.164 C ATOM 14 C LIG 1 -4.675 0.880 -2.717 0.00 0.00 +0.055 C ATOM 15 C LIG 1 -3.979 1.763 -1.683 0.00 0.00 +0.093 C ATOM 16 C LIG 1 -5.158 2.300 -0.858 0.00 0.00 +0.131 C ATOM 17 O LIG 1 -8.293 0.464 -0.680 0.00 0.00 -0.274 OA BRANCH 13 18 ATOM 18 C LIG 1 -5.481 -1.089 -1.295 0.00 0.00 +0.234 C ATOM 19 N LIG 1 -6.581 -1.772 -0.827 0.00 0.00 -0.307 N ATOM 20 H LIG 1 -7.454 -1.239 -0.738 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 -4.328 -1.518 -1.216 0.00 0.00 -0.274 OA BRANCH 19 22 ATOM 22 C LIG 1 -6.492 -3.050 -0.144 0.00 0.00 +0.103 C ATOM 23 C LIG 1 -7.771 -3.854 -0.329 0.00 0.00 -0.024 A ATOM 24 C LIG 1 -8.325 -4.603 0.726 0.00 0.00 -0.042 A ATOM 25 C LIG 1 -9.492 -5.355 0.509 0.00 0.00 +0.004 A ATOM 26 C LIG 1 -10.089 -5.396 -0.750 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -9.531 -4.683 -1.803 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -7.727 -4.584 2.115 0.00 0.00 +0.035 C ATOM 29 C LIG 1 -6.277 -4.114 2.135 0.00 0.00 +0.007 C ATOM 30 C LIG 1 -8.380 -3.923 -1.596 0.00 0.00 +0.006 A ATOM 31 C LIG 1 -6.137 -2.825 1.335 0.00 0.00 +0.027 C ENDBRANCH 19 22 ENDBRANCH 13 18 BRANCH 11 32 ATOM 32 C LIG 1 -7.804 2.510 0.529 0.00 0.00 +0.164 C BRANCH 32 34 ATOM 33 C LIG 1 -9.041 3.939 -1.052 0.00 0.00 +0.230 C ATOM 34 N LIG 1 -9.067 3.035 -0.009 0.00 0.00 -0.302 N ATOM 35 H LIG 1 -9.832 2.370 -0.027 0.00 0.00 +0.150 HD ATOM 36 O LIG 1 -8.009 4.488 -1.435 0.00 0.00 -0.274 OA BRANCH 33 37 ATOM 37 C LIG 1 -10.410 4.179 -1.725 0.00 0.00 +0.137 C ATOM 38 C LIG 1 -10.627 3.103 -2.787 0.00 0.00 +0.034 C BRANCH 37 40 ATOM 39 C LIG 1 -10.629 6.576 -1.413 0.00 0.00 +0.101 C ATOM 40 N LIG 1 -10.432 5.503 -2.382 0.00 0.00 -0.309 NA ATOM 41 H LIG 1 -9.520 5.633 -2.830 0.00 0.00 +0.122 HD ENDBRANCH 37 40 ENDBRANCH 33 37 ENDBRANCH 32 34 BRANCH 32 42 ATOM 42 C LIG 1 -7.918 2.103 2.029 0.00 0.00 -0.011 C ATOM 43 C LIG 1 -9.014 1.051 2.295 0.00 0.00 +0.013 C ATOM 44 C LIG 1 -6.580 1.538 2.529 0.00 0.00 +0.013 C ATOM 45 C LIG 1 -8.251 3.358 2.868 0.00 0.00 +0.013 C ENDBRANCH 32 42 ENDBRANCH 11 32 ENDBRANCH 7 15 ENDBRANCH 1 9 BRANCH 4 46 ATOM 46 C LIG 1 2.597 -1.072 1.958 0.00 0.00 +0.143 C BRANCH 46 47 ATOM 47 N LIG 1 3.748 -0.712 1.117 0.00 0.00 -0.291 N ATOM 48 C LIG 1 4.618 0.266 1.586 0.00 0.00 +0.237 C ATOM 49 O LIG 1 4.465 0.732 2.726 0.00 0.00 -0.274 OA BRANCH 48 50 ATOM 50 C LIG 1 5.653 0.965 0.659 0.00 0.00 +0.167 C ATOM 51 N LIG 1 6.614 0.155 -0.151 0.00 0.00 -0.284 N ATOM 52 C LIG 1 7.617 -0.463 0.596 0.00 0.00 +0.237 C ATOM 53 O LIG 1 7.458 -0.670 1.808 0.00 0.00 -0.274 OA ATOM 54 C LIG 1 6.772 0.544 -1.563 0.00 0.00 +0.144 C ATOM 55 C LIG 1 6.799 2.041 -1.727 0.00 0.00 -0.027 A ATOM 56 C LIG 1 5.819 2.787 -1.047 0.00 0.00 -0.040 A ATOM 57 C LIG 1 5.737 4.171 -1.221 0.00 0.00 +0.004 A ATOM 58 C LIG 1 6.655 4.816 -2.049 0.00 0.00 +0.000 A ATOM 59 C LIG 1 7.640 4.081 -2.712 0.00 0.00 +0.000 A ATOM 60 C LIG 1 7.713 2.695 -2.556 0.00 0.00 +0.005 A ATOM 61 C LIG 1 4.874 2.026 -0.154 0.00 0.00 +0.067 C BRANCH 52 62 ATOM 62 C LIG 1 8.971 -0.882 -0.057 0.00 0.00 +0.164 C BRANCH 62 63 ATOM 63 C LIG 1 9.073 -2.395 -0.418 0.00 0.00 -0.011 C ATOM 64 C LIG 1 8.864 -3.307 0.805 0.00 0.00 +0.013 C ATOM 65 C LIG 1 10.472 -2.700 -0.998 0.00 0.00 +0.013 C ATOM 66 C LIG 1 8.036 -2.760 -1.493 0.00 0.00 +0.013 C ENDBRANCH 62 63 BRANCH 62 67 ATOM 67 N LIG 1 9.989 -0.498 0.928 0.00 0.00 -0.302 N ATOM 68 H LIG 1 9.747 -0.681 1.899 0.00 0.00 +0.150 HD ATOM 69 C LIG 1 10.948 0.450 0.648 0.00 0.00 +0.230 C ATOM 70 O LIG 1 11.096 0.942 -0.470 0.00 0.00 -0.274 OA BRANCH 69 71 ATOM 71 C LIG 1 11.820 0.847 1.858 0.00 0.00 +0.137 C ATOM 72 C LIG 1 11.116 1.967 2.619 0.00 0.00 +0.034 C BRANCH 71 73 ATOM 73 N LIG 1 13.152 1.319 1.417 0.00 0.00 -0.309 NA ATOM 74 H LIG 1 12.993 1.959 0.632 0.00 0.00 +0.122 HD ATOM 75 C LIG 1 13.980 0.216 0.941 0.00 0.00 +0.101 C ENDBRANCH 71 73 ENDBRANCH 69 71 ENDBRANCH 62 67 ENDBRANCH 52 62 ENDBRANCH 48 50 BRANCH 47 76 ATOM 76 C LIG 1 3.799 -1.339 -0.203 0.00 0.00 +0.144 C BRANCH 76 77 ATOM 77 C LIG 1 4.260 -2.786 -0.217 0.00 0.00 -0.010 A ATOM 78 C LIG 1 4.113 -3.575 -1.382 0.00 0.00 +0.064 A ATOM 79 CL LIG 1 3.431 -2.866 -2.814 0.00 0.00 -0.082 Cl ATOM 80 C LIG 1 4.547 -4.913 -1.392 0.00 0.00 +0.060 A ATOM 81 CL LIG 1 4.396 -5.932 -2.781 0.00 0.00 -0.082 Cl ATOM 82 C LIG 1 5.128 -5.474 -0.253 0.00 0.00 +0.021 A ATOM 83 C LIG 1 5.300 -4.700 0.890 0.00 0.00 +0.002 A ATOM 84 C LIG 1 4.885 -3.368 0.904 0.00 0.00 +0.007 A ENDBRANCH 76 77 ENDBRANCH 47 76 ENDBRANCH 46 47 ENDBRANCH 4 46 TORSDOF 19