REMARK Name = BDB004214 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.021 0.152 0.378 0.00 0.00 +0.006 C ATOM 2 C LIG 1 -0.865 0.846 -0.679 0.00 0.00 +0.024 C ATOM 3 C LIG 1 -2.330 0.408 -0.638 0.00 0.00 +0.108 C ATOM 4 N LIG 1 -2.837 0.549 0.716 0.00 0.00 -0.300 N ATOM 5 C LIG 1 -2.063 0.010 1.827 0.00 0.00 +0.108 C ATOM 6 C LIG 1 -0.810 -0.715 1.335 0.00 0.00 +0.024 C ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 -4.204 0.657 0.896 0.00 0.00 +0.218 A ATOM 8 N LIG 1 -5.000 0.765 -0.180 0.00 0.00 -0.222 NA ATOM 9 C LIG 1 -6.329 0.886 0.022 0.00 0.00 +0.120 A ATOM 10 C LIG 1 -6.918 0.929 1.266 0.00 0.00 -0.003 A ATOM 11 C LIG 1 -6.023 0.810 2.306 0.00 0.00 +0.120 A ATOM 12 N LIG 1 -4.691 0.678 2.149 0.00 0.00 -0.222 NA BRANCH 10 13 ATOM 13 C LIG 1 -8.404 1.066 1.505 0.00 0.00 +0.066 C ATOM 14 C LIG 1 -9.161 -0.288 1.454 0.00 0.00 +0.068 C ATOM 15 C LIG 1 -10.666 -0.011 1.567 0.00 0.00 +0.238 C ATOM 16 O LIG 1 -11.181 0.868 0.566 0.00 0.00 -0.491 OA ATOM 17 C LIG 1 -10.449 2.000 0.338 0.00 0.00 +0.128 A ATOM 18 C LIG 1 -11.116 3.007 -0.362 0.00 0.00 +0.091 A ATOM 19 C LIG 1 -10.469 4.204 -0.637 0.00 0.00 +0.120 A ATOM 20 C LIG 1 -9.160 4.412 -0.222 0.00 0.00 +0.046 A ATOM 21 C LIG 1 -8.490 3.398 0.468 0.00 0.00 +0.011 A ATOM 22 C LIG 1 -9.114 2.163 0.729 0.00 0.00 +0.003 A BRANCH 14 23 ATOM 23 C LIG 1 -8.804 -1.228 0.303 0.00 0.00 -0.040 A ATOM 24 C LIG 1 -7.961 -2.325 0.561 0.00 0.00 +0.004 A ATOM 25 C LIG 1 -7.590 -3.204 -0.458 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -8.055 -3.004 -1.754 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -8.888 -1.925 -2.029 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -9.259 -1.044 -1.010 0.00 0.00 +0.004 A ENDBRANCH 14 23 BRANCH 19 29 ATOM 29 O LIG 1 -11.162 5.165 -1.313 0.00 0.00 -0.507 OA ATOM 30 H LIG 1 -10.586 5.937 -1.436 0.00 0.00 +0.292 HD ENDBRANCH 19 29 ENDBRANCH 10 13 ENDBRANCH 4 7 BRANCH 1 31 ATOM 31 C LIG 1 1.137 -0.668 -0.309 0.00 0.00 +0.088 C BRANCH 31 42 ATOM 32 N LIG 1 9.673 0.743 -0.463 0.00 0.00 -0.282 N ATOM 33 C LIG 1 9.329 -0.319 -1.281 0.00 0.00 +0.248 C ATOM 34 O LIG 1 9.909 -0.732 -2.265 0.00 0.00 -0.270 OA ATOM 35 C LIG 1 8.116 -0.916 -0.716 0.00 0.00 +0.045 A ATOM 36 C LIG 1 7.817 -0.254 0.469 0.00 0.00 -0.016 A ATOM 37 C LIG 1 6.718 -0.629 1.228 0.00 0.00 +0.032 A ATOM 38 C LIG 1 5.887 -1.677 0.786 0.00 0.00 +0.073 A ATOM 39 N LIG 1 4.763 -2.085 1.529 0.00 0.00 -0.318 N ATOM 40 C LIG 1 3.899 -3.068 0.826 0.00 0.00 +0.125 C ATOM 41 C LIG 1 2.884 -2.338 -0.102 0.00 0.00 +0.110 C ATOM 42 N LIG 1 2.049 -1.347 0.629 0.00 0.00 -0.299 NA ATOM 43 C LIG 1 2.941 -0.389 1.329 0.00 0.00 +0.103 C ATOM 44 C LIG 1 4.763 -4.067 0.061 0.00 0.00 +0.252 C ATOM 45 O LIG 1 5.561 -3.425 -0.935 0.00 0.00 -0.488 OA ATOM 46 C LIG 1 3.959 -1.088 2.263 0.00 0.00 +0.121 C ATOM 47 C LIG 1 6.263 -2.357 -0.416 0.00 0.00 +0.142 A ATOM 48 C LIG 1 7.363 -1.968 -1.185 0.00 0.00 +0.061 A ATOM 49 C LIG 1 8.842 0.797 0.733 0.00 0.00 +0.144 C BRANCH 32 56 ATOM 50 O LIG 1 14.040 0.527 -3.123 0.00 0.00 -0.275 OA ATOM 51 C LIG 1 13.079 0.799 -2.407 0.00 0.00 +0.219 C ATOM 52 N LIG 1 13.073 0.436 -1.087 0.00 0.00 -0.255 N ATOM 53 H LIG 1 13.861 -0.119 -0.785 0.00 0.00 +0.158 HD ATOM 54 C LIG 1 12.105 0.663 -0.143 0.00 0.00 +0.240 C ATOM 55 O LIG 1 12.198 0.166 0.980 0.00 0.00 -0.273 OA ATOM 56 C LIG 1 10.906 1.518 -0.556 0.00 0.00 +0.163 C ATOM 57 C LIG 1 11.114 2.280 -1.864 0.00 0.00 +0.041 C ATOM 58 C LIG 1 11.860 1.508 -2.937 0.00 0.00 +0.098 C ENDBRANCH 32 56 ENDBRANCH 31 42 ENDBRANCH 1 31 TORSDOF 7