REMARK Name = BDB054232 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.584 -2.152 0.603 0.00 0.00 -0.308 N ATOM 2 H LIG 1 0.694 -1.897 1.579 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 -0.572 -1.699 -0.006 0.00 0.00 +0.234 C ATOM 4 O LIG 1 -0.654 -1.456 -1.209 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -1.773 -1.561 0.951 0.00 0.00 +0.165 C BRANCH 5 6 ATOM 6 N LIG 1 -2.932 -1.107 0.179 0.00 0.00 -0.302 N ATOM 7 H LIG 1 -3.164 -1.670 -0.631 0.00 0.00 +0.150 HD ATOM 8 C LIG 1 -3.885 -0.281 0.727 0.00 0.00 +0.234 C ATOM 9 O LIG 1 -3.702 0.353 1.770 0.00 0.00 -0.274 OA BRANCH 8 10 ATOM 10 C LIG 1 -5.229 -0.236 -0.030 0.00 0.00 +0.163 C BRANCH 10 11 ATOM 11 N LIG 1 -6.153 0.573 0.766 0.00 0.00 -0.302 N ATOM 12 H LIG 1 -5.708 1.242 1.390 0.00 0.00 +0.150 HD ATOM 13 C LIG 1 -7.503 0.329 0.827 0.00 0.00 +0.237 C ATOM 14 O LIG 1 -8.029 -0.561 0.160 0.00 0.00 -0.273 OA BRANCH 13 15 ATOM 15 C LIG 1 -8.285 1.221 1.839 0.00 0.00 +0.114 C ATOM 16 N LIG 1 -9.712 0.848 1.876 0.00 0.00 -0.253 N ATOM 17 C LIG 1 -10.657 1.073 0.903 0.00 0.00 +0.404 C ATOM 18 O LIG 1 -11.828 0.731 1.022 0.00 0.00 -0.226 OA ATOM 19 C LIG 1 -10.046 0.067 3.050 0.00 0.00 +0.112 C ATOM 20 C LIG 1 -8.707 -0.299 3.666 0.00 0.00 +0.022 C ATOM 21 C LIG 1 -7.824 0.882 3.279 0.00 0.00 +0.037 C ATOM 22 C LIG 1 -8.053 2.711 1.562 0.00 0.00 +0.042 C BRANCH 17 23 ATOM 23 O LIG 1 -10.149 1.717 -0.174 0.00 0.00 -0.445 OA BRANCH 23 24 ATOM 24 C LIG 1 -10.984 2.040 -1.314 0.00 0.00 +0.107 C ATOM 25 C LIG 1 -10.026 2.697 -2.321 0.00 0.00 +0.055 C ATOM 26 C LIG 1 -11.584 0.784 -1.956 0.00 0.00 +0.055 C ATOM 27 C LIG 1 -12.058 3.062 -0.924 0.00 0.00 +0.055 C ENDBRANCH 23 24 ENDBRANCH 17 23 ENDBRANCH 13 15 ENDBRANCH 10 11 BRANCH 10 28 ATOM 28 C LIG 1 -5.105 0.263 -1.478 0.00 0.00 +0.067 C BRANCH 28 29 ATOM 29 C LIG 1 -4.707 1.717 -1.603 0.00 0.00 -0.045 A ATOM 30 C LIG 1 -3.360 2.098 -1.572 0.00 0.00 +0.004 A ATOM 31 C LIG 1 -3.006 3.446 -1.658 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -3.993 4.424 -1.784 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -5.336 4.053 -1.826 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -5.693 2.707 -1.734 0.00 0.00 +0.004 A ENDBRANCH 28 29 ENDBRANCH 10 28 ENDBRANCH 8 10 ENDBRANCH 5 6 BRANCH 5 35 ATOM 35 C LIG 1 -2.043 -2.921 1.627 0.00 0.00 +0.088 C BRANCH 35 36 ATOM 36 C LIG 1 -3.299 -2.956 2.426 0.00 0.00 +0.061 A ATOM 37 N LIG 1 -4.470 -3.405 1.856 0.00 0.00 -0.241 NA ATOM 38 C LIG 1 -5.388 -3.265 2.785 0.00 0.00 +0.196 A ATOM 39 N LIG 1 -4.858 -2.755 3.936 0.00 0.00 -0.351 N ATOM 40 H LIG 1 -5.369 -2.553 4.784 0.00 0.00 +0.166 HD ATOM 41 C LIG 1 -3.521 -2.562 3.727 0.00 0.00 +0.107 A ENDBRANCH 35 36 ENDBRANCH 5 35 ENDBRANCH 3 5 BRANCH 1 42 ATOM 42 C LIG 1 1.870 -2.318 -0.096 0.00 0.00 +0.103 C BRANCH 42 43 ATOM 43 C LIG 1 2.532 -0.933 -0.324 0.00 0.00 +0.148 C BRANCH 43 44 ATOM 44 O LIG 1 2.608 -0.269 0.957 0.00 0.00 -0.389 OA ATOM 45 H LIG 1 3.329 0.395 0.926 0.00 0.00 +0.210 HD ENDBRANCH 43 44 BRANCH 43 46 ATOM 46 C LIG 1 3.921 -0.981 -1.017 0.00 0.00 +0.114 C BRANCH 46 47 ATOM 47 N LIG 1 4.902 -1.968 -0.526 0.00 0.00 -0.303 NA ATOM 48 H LIG 1 5.720 -1.922 -1.135 0.00 0.00 +0.123 HD BRANCH 47 49 ATOM 49 C LIG 1 5.324 -1.780 0.883 0.00 0.00 +0.143 C BRANCH 49 52 ATOM 50 N LIG 1 7.299 -0.326 0.503 0.00 0.00 -0.302 N ATOM 51 H LIG 1 7.499 -1.000 -0.227 0.00 0.00 +0.150 HD ATOM 52 C LIG 1 6.041 -0.421 1.055 0.00 0.00 +0.231 C ATOM 53 O LIG 1 5.473 0.528 1.593 0.00 0.00 -0.274 OA BRANCH 50 54 ATOM 54 C LIG 1 7.931 0.978 0.292 0.00 0.00 +0.162 C BRANCH 54 55 ATOM 55 C LIG 1 7.982 1.210 -1.236 0.00 0.00 +0.234 C ATOM 56 N LIG 1 8.450 2.435 -1.625 0.00 0.00 -0.308 N ATOM 57 H LIG 1 8.789 3.122 -0.957 0.00 0.00 +0.149 HD ATOM 58 O LIG 1 7.629 0.344 -2.038 0.00 0.00 -0.274 OA BRANCH 56 59 ATOM 59 C LIG 1 8.640 2.787 -3.018 0.00 0.00 +0.159 C BRANCH 59 60 ATOM 60 C LIG 1 9.534 4.000 -3.165 0.00 0.00 +0.058 A ATOM 61 N LIG 1 9.958 4.613 -2.022 0.00 0.00 -0.258 NA ATOM 62 C LIG 1 10.763 5.689 -2.160 0.00 0.00 +0.111 A ATOM 63 C LIG 1 11.176 6.189 -3.384 0.00 0.00 +0.020 A ATOM 64 C LIG 1 10.732 5.557 -4.540 0.00 0.00 +0.003 A ATOM 65 C LIG 1 9.901 4.445 -4.434 0.00 0.00 +0.025 A ENDBRANCH 59 60 ENDBRANCH 56 59 ENDBRANCH 54 55 BRANCH 54 66 ATOM 66 C LIG 1 9.309 1.123 0.982 0.00 0.00 +0.015 C ATOM 67 C LIG 1 9.216 0.804 2.481 0.00 0.00 +0.010 C BRANCH 66 69 ATOM 68 C LIG 1 10.384 -1.121 0.212 0.00 0.00 +0.004 C ATOM 69 C LIG 1 10.496 0.389 0.319 0.00 0.00 +0.002 C ENDBRANCH 66 69 ENDBRANCH 54 66 ENDBRANCH 50 54 ENDBRANCH 49 52 BRANCH 49 70 ATOM 70 C LIG 1 6.065 -3.031 1.424 0.00 0.00 +0.009 C ATOM 71 C LIG 1 7.233 -3.556 0.586 0.00 0.00 +0.009 C ATOM 72 C LIG 1 6.514 -2.829 2.876 0.00 0.00 +0.009 C ENDBRANCH 49 70 ENDBRANCH 47 49 ENDBRANCH 46 47 ENDBRANCH 43 46 ENDBRANCH 42 43 BRANCH 42 73 ATOM 73 C LIG 1 1.775 -3.191 -1.365 0.00 0.00 +0.028 C BRANCH 73 74 ATOM 74 C LIG 1 1.062 -4.549 -1.165 0.00 0.00 -0.015 C ATOM 75 C LIG 1 0.932 -5.264 -2.513 0.00 0.00 +0.007 C ATOM 76 C LIG 1 1.793 -5.450 -0.169 0.00 0.00 +0.007 C ENDBRANCH 73 74 ENDBRANCH 42 73 ENDBRANCH 1 42 TORSDOF 27