REMARK Name = BDB059959 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.029 -1.689 0.516 0.00 0.00 +0.234 C ATOM 2 N LIG 1 1.614 -0.439 0.908 0.00 0.00 -0.300 N ATOM 3 H LIG 1 1.826 0.371 0.332 0.00 0.00 +0.150 HD ATOM 4 O LIG 1 1.595 -2.730 0.997 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 3.098 -1.678 -0.600 0.00 0.00 +0.159 C BRANCH 5 7 ATOM 6 C LIG 1 5.097 -3.054 0.249 0.00 0.00 +0.234 C ATOM 7 N LIG 1 3.967 -2.838 -0.469 0.00 0.00 -0.302 N ATOM 8 H LIG 1 3.572 -3.718 -0.793 0.00 0.00 +0.150 HD ATOM 9 O LIG 1 5.558 -4.207 0.186 0.00 0.00 -0.274 OA BRANCH 6 10 ATOM 10 C LIG 1 5.874 -1.980 1.089 0.00 0.00 +0.159 C BRANCH 10 12 ATOM 11 C LIG 1 7.716 -1.874 -0.568 0.00 0.00 +0.234 C ATOM 12 N LIG 1 7.300 -1.986 0.744 0.00 0.00 -0.302 N ATOM 13 H LIG 1 7.881 -2.515 1.395 0.00 0.00 +0.150 HD ATOM 14 O LIG 1 6.997 -1.376 -1.436 0.00 0.00 -0.274 OA BRANCH 11 15 ATOM 15 C LIG 1 9.185 -2.254 -0.876 0.00 0.00 +0.169 C BRANCH 15 17 ATOM 16 C LIG 1 11.195 -0.858 -1.230 0.00 0.00 +0.234 C ATOM 17 N LIG 1 9.995 -1.073 -0.577 0.00 0.00 -0.302 N ATOM 18 H LIG 1 9.501 -0.223 -0.345 0.00 0.00 +0.150 HD ATOM 19 O LIG 1 11.768 -1.743 -1.864 0.00 0.00 -0.274 OA BRANCH 16 20 ATOM 20 C LIG 1 11.810 0.541 -0.991 0.00 0.00 +0.159 C BRANCH 20 23 ATOM 21 C LIG 1 9.133 3.224 -0.588 0.00 0.00 +0.109 C ATOM 22 C LIG 1 9.947 2.160 -1.274 0.00 0.00 +0.211 C ATOM 23 N LIG 1 10.816 1.483 -0.448 0.00 0.00 -0.304 N ATOM 24 H LIG 1 10.942 1.808 0.503 0.00 0.00 +0.149 HD ATOM 25 O LIG 1 9.811 1.898 -2.466 0.00 0.00 -0.276 OA ENDBRANCH 20 23 BRANCH 20 26 ATOM 26 C LIG 1 13.013 0.400 -0.048 0.00 0.00 +0.034 C BRANCH 26 27 ATOM 27 C LIG 1 14.094 1.486 -0.224 0.00 0.00 -0.015 C ATOM 28 C LIG 1 13.585 2.905 0.031 0.00 0.00 +0.007 C ATOM 29 C LIG 1 15.271 1.181 0.709 0.00 0.00 +0.007 C ENDBRANCH 26 27 ENDBRANCH 20 26 ENDBRANCH 16 20 ENDBRANCH 15 17 BRANCH 15 30 ATOM 30 C LIG 1 9.750 -3.532 -0.247 0.00 0.00 +0.152 C BRANCH 30 31 ATOM 31 C LIG 1 8.669 -4.439 0.249 0.00 0.00 +0.307 C ATOM 32 O LIG 1 8.367 -4.551 1.428 0.00 0.00 -0.251 OA BRANCH 31 33 ATOM 33 O LIG 1 7.919 -4.957 -0.738 0.00 0.00 -0.481 OA ATOM 34 H LIG 1 7.035 -5.136 -0.319 0.00 0.00 +0.295 HD ENDBRANCH 31 33 ENDBRANCH 30 31 ENDBRANCH 15 30 ENDBRANCH 11 15 ENDBRANCH 10 12 BRANCH 10 35 ATOM 35 C LIG 1 5.323 -0.611 1.492 0.00 0.00 +0.043 C BRANCH 35 36 ATOM 36 C LIG 1 5.581 0.561 0.540 0.00 0.00 +0.123 C BRANCH 36 37 ATOM 37 C LIG 1 4.450 1.558 0.631 0.00 0.00 +0.305 C ATOM 38 O LIG 1 4.005 1.991 1.687 0.00 0.00 -0.251 OA BRANCH 37 39 ATOM 39 O LIG 1 3.892 1.890 -0.552 0.00 0.00 -0.481 OA ATOM 40 H LIG 1 4.277 1.464 -1.363 0.00 0.00 +0.295 HD ENDBRANCH 37 39 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 10 35 ENDBRANCH 6 10 ENDBRANCH 5 7 BRANCH 5 41 ATOM 41 C LIG 1 2.397 -1.622 -1.970 0.00 0.00 +0.043 C BRANCH 41 42 ATOM 42 C LIG 1 3.328 -1.728 -3.180 0.00 0.00 +0.123 C BRANCH 42 43 ATOM 43 C LIG 1 4.437 -0.712 -3.155 0.00 0.00 +0.305 C ATOM 44 O LIG 1 4.422 0.358 -2.560 0.00 0.00 -0.251 OA BRANCH 43 45 ATOM 45 O LIG 1 5.507 -1.125 -3.857 0.00 0.00 -0.481 OA ATOM 46 H LIG 1 6.260 -0.559 -3.572 0.00 0.00 +0.295 HD ENDBRANCH 43 45 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 5 41 ENDBRANCH 1 5 BRANCH 2 47 ATOM 47 C LIG 1 0.515 -0.260 1.866 0.00 0.00 +0.187 C BRANCH 47 48 ATOM 48 C LIG 1 -0.786 -0.155 1.061 0.00 0.00 +0.236 C ATOM 49 N LIG 1 -0.842 0.907 0.183 0.00 0.00 -0.305 N ATOM 50 H LIG 1 -0.238 1.708 0.387 0.00 0.00 +0.149 HD ATOM 51 O LIG 1 -1.728 -0.929 1.214 0.00 0.00 -0.274 OA BRANCH 49 52 ATOM 52 C LIG 1 -1.936 1.092 -0.756 0.00 0.00 +0.200 C BRANCH 52 53 ATOM 53 C LIG 1 -3.255 1.624 -0.181 0.00 0.00 +0.231 C ATOM 54 N LIG 1 -3.671 0.994 0.975 0.00 0.00 -0.303 N ATOM 55 H LIG 1 -3.207 0.096 1.136 0.00 0.00 +0.149 HD ATOM 56 O LIG 1 -3.930 2.450 -0.790 0.00 0.00 -0.274 OA BRANCH 54 57 ATOM 57 C LIG 1 -5.057 1.054 1.438 0.00 0.00 +0.159 C BRANCH 57 58 ATOM 58 C LIG 1 -5.921 0.155 0.508 0.00 0.00 +0.234 C ATOM 59 N LIG 1 -7.275 0.150 0.752 0.00 0.00 -0.302 N ATOM 60 H LIG 1 -7.701 0.796 1.409 0.00 0.00 +0.150 HD ATOM 61 O LIG 1 -5.427 -0.594 -0.341 0.00 0.00 -0.274 OA BRANCH 59 62 ATOM 62 C LIG 1 -8.187 -0.633 -0.084 0.00 0.00 +0.163 C BRANCH 62 63 ATOM 63 C LIG 1 -9.569 0.044 -0.001 0.00 0.00 +0.234 C ATOM 64 N LIG 1 -10.430 -0.242 -1.033 0.00 0.00 -0.302 N ATOM 65 H LIG 1 -10.221 -1.047 -1.619 0.00 0.00 +0.150 HD ATOM 66 O LIG 1 -9.888 0.771 0.944 0.00 0.00 -0.274 OA BRANCH 64 67 ATOM 67 C LIG 1 -11.800 0.283 -1.084 0.00 0.00 +0.159 C BRANCH 67 68 ATOM 68 C LIG 1 -12.657 -0.621 -0.170 0.00 0.00 +0.231 C ATOM 69 O LIG 1 -13.324 -1.576 -0.556 0.00 0.00 -0.274 OA ATOM 70 N LIG 1 -12.556 -0.334 1.167 0.00 0.00 -0.328 N ATOM 71 H LIG 1 -11.736 0.175 1.495 0.00 0.00 +0.145 HD ATOM 72 H LIG 1 -12.979 -1.000 1.803 0.00 0.00 +0.145 HD ENDBRANCH 67 68 BRANCH 67 73 ATOM 73 C LIG 1 -12.285 0.287 -2.542 0.00 0.00 +0.034 C BRANCH 73 74 ATOM 74 C LIG 1 -13.423 1.271 -2.883 0.00 0.00 -0.015 C ATOM 75 C LIG 1 -14.714 0.998 -2.117 0.00 0.00 +0.007 C ATOM 76 C LIG 1 -13.007 2.730 -2.713 0.00 0.00 +0.007 C ENDBRANCH 73 74 ENDBRANCH 67 73 ENDBRANCH 64 67 ENDBRANCH 62 63 BRANCH 62 77 ATOM 77 C LIG 1 -8.259 -2.099 0.384 0.00 0.00 +0.067 C BRANCH 77 78 ATOM 78 C LIG 1 -8.845 -3.030 -0.653 0.00 0.00 -0.045 A ATOM 79 C LIG 1 -10.128 -3.573 -0.491 0.00 0.00 +0.004 A ATOM 80 C LIG 1 -10.682 -4.383 -1.483 0.00 0.00 +0.000 A ATOM 81 C LIG 1 -9.957 -4.665 -2.638 0.00 0.00 +0.000 A ATOM 82 C LIG 1 -8.673 -4.146 -2.800 0.00 0.00 +0.000 A ATOM 83 C LIG 1 -8.121 -3.330 -1.814 0.00 0.00 +0.004 A ENDBRANCH 77 78 ENDBRANCH 62 77 ENDBRANCH 59 62 ENDBRANCH 57 58 BRANCH 57 84 ATOM 84 C LIG 1 -5.611 2.473 1.645 0.00 0.00 +0.035 C BRANCH 84 85 ATOM 85 C LIG 1 -4.714 3.301 2.570 0.00 0.00 -0.009 C ATOM 86 C LIG 1 -4.726 2.953 4.083 0.00 0.00 +0.003 C ATOM 87 C LIG 1 -5.803 4.038 4.274 0.00 0.00 +0.001 C ATOM 88 C LIG 1 -5.305 4.678 2.963 0.00 0.00 +0.003 C ENDBRANCH 84 85 ENDBRANCH 57 84 ENDBRANCH 54 57 ENDBRANCH 52 53 ENDBRANCH 49 52 ENDBRANCH 47 48 BRANCH 47 89 ATOM 89 C LIG 1 0.716 1.009 2.721 0.00 0.00 +0.141 C ATOM 90 C LIG 1 1.709 0.770 3.855 0.00 0.00 +0.040 C BRANCH 89 91 ATOM 91 O LIG 1 1.167 2.089 1.885 0.00 0.00 -0.390 OA ATOM 92 H LIG 1 2.148 2.155 1.961 0.00 0.00 +0.210 HD ENDBRANCH 89 91 ENDBRANCH 47 89 ENDBRANCH 2 47 TORSDOF 39