REMARK Name = BDB004211 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.626 -1.668 -3.064 0.00 0.00 -0.330 N ATOM 2 C LIG 1 -1.724 -0.521 -2.877 0.00 0.00 +0.105 C ATOM 3 C LIG 1 -0.787 -0.743 -1.689 0.00 0.00 +0.024 C ATOM 4 C LIG 1 -0.037 -2.086 -1.786 0.00 0.00 +0.006 C ATOM 5 C LIG 1 -1.026 -3.235 -2.059 0.00 0.00 +0.024 C ATOM 6 C LIG 1 -1.913 -2.938 -3.269 0.00 0.00 +0.105 C ENDROOT BRANCH 1 10 ATOM 7 C LIG 1 -6.401 -1.905 -1.087 0.00 0.00 -0.039 A ATOM 8 C LIG 1 -5.443 -0.968 -0.689 0.00 0.00 +0.006 A ATOM 9 C LIG 1 -4.207 -0.871 -1.347 0.00 0.00 +0.023 A ATOM 10 C LIG 1 -3.856 -1.724 -2.401 0.00 0.00 +0.030 A ATOM 11 C LIG 1 -4.840 -2.641 -2.804 0.00 0.00 +0.023 A ATOM 12 C LIG 1 -6.085 -2.735 -2.166 0.00 0.00 +0.006 A BRANCH 7 14 ATOM 13 C LIG 1 -8.780 -0.942 -0.842 0.00 0.00 +0.068 C ATOM 14 C LIG 1 -7.758 -2.025 -0.401 0.00 0.00 +0.063 C ATOM 15 C LIG 1 -7.744 -2.217 1.106 0.00 0.00 +0.003 A ATOM 16 C LIG 1 -8.835 -1.794 1.876 0.00 0.00 +0.128 A ATOM 17 C LIG 1 -8.852 -1.992 3.259 0.00 0.00 +0.091 A ATOM 18 C LIG 1 -7.796 -2.647 3.878 0.00 0.00 +0.120 A ATOM 19 C LIG 1 -6.720 -3.114 3.134 0.00 0.00 +0.046 A ATOM 20 O LIG 1 -9.924 -1.136 1.372 0.00 0.00 -0.491 OA ATOM 21 C LIG 1 -6.700 -2.908 1.753 0.00 0.00 +0.011 A ATOM 22 C LIG 1 -10.075 -1.163 -0.048 0.00 0.00 +0.238 C BRANCH 13 26 ATOM 23 C LIG 1 -7.364 3.183 -0.927 0.00 0.00 +0.120 A ATOM 24 C LIG 1 -7.440 2.418 -2.089 0.00 0.00 +0.046 A ATOM 25 C LIG 1 -7.904 1.100 -2.048 0.00 0.00 +0.007 A ATOM 26 C LIG 1 -8.304 0.511 -0.835 0.00 0.00 -0.040 A ATOM 27 C LIG 1 -8.219 1.291 0.327 0.00 0.00 +0.007 A ATOM 28 C LIG 1 -7.756 2.613 0.283 0.00 0.00 +0.046 A BRANCH 23 30 ATOM 29 C LIG 1 -6.839 5.284 0.051 0.00 0.00 +0.277 C ATOM 30 O LIG 1 -6.889 4.453 -1.103 0.00 0.00 -0.495 OA ENDBRANCH 23 30 ENDBRANCH 13 26 BRANCH 18 31 ATOM 31 O LIG 1 -7.857 -2.824 5.229 0.00 0.00 -0.507 OA ATOM 32 H LIG 1 -7.085 -3.345 5.507 0.00 0.00 +0.292 HD ENDBRANCH 18 31 ENDBRANCH 7 14 ENDBRANCH 1 10 BRANCH 4 33 ATOM 33 C LIG 1 0.753 -2.383 -0.494 0.00 0.00 +0.088 C BRANCH 33 34 ATOM 34 N LIG 1 1.782 -1.373 -0.188 0.00 0.00 -0.299 NA ATOM 35 C LIG 1 2.991 -1.554 -1.029 0.00 0.00 +0.110 C ATOM 36 C LIG 1 4.125 -0.553 -0.683 0.00 0.00 +0.125 C ATOM 37 N LIG 1 4.471 -0.630 0.758 0.00 0.00 -0.318 N ATOM 38 C LIG 1 5.660 0.066 1.058 0.00 0.00 +0.073 A ATOM 39 C LIG 1 6.590 0.386 0.030 0.00 0.00 +0.147 A ATOM 40 O LIG 1 6.406 0.093 -1.299 0.00 0.00 -0.488 OA ATOM 41 C LIG 1 7.758 1.061 0.339 0.00 0.00 +0.025 A ATOM 42 C LIG 1 8.864 1.502 -0.554 0.00 0.00 +0.148 C ATOM 43 N LIG 1 9.781 2.150 0.374 0.00 0.00 -0.281 N ATOM 44 C LIG 1 9.335 2.090 1.681 0.00 0.00 +0.248 C ATOM 45 O LIG 1 9.888 2.493 2.684 0.00 0.00 -0.270 OA ATOM 46 C LIG 1 8.039 1.403 1.655 0.00 0.00 +0.045 A ATOM 47 C LIG 1 7.193 1.095 2.697 0.00 0.00 +0.015 A ATOM 48 C LIG 1 6.005 0.420 2.388 0.00 0.00 +0.027 A ATOM 49 C LIG 1 3.303 -0.494 1.645 0.00 0.00 +0.121 C ATOM 50 C LIG 1 5.373 -0.877 -1.507 0.00 0.00 +0.252 C ATOM 51 C LIG 1 2.186 -1.484 1.235 0.00 0.00 +0.103 C BRANCH 43 52 ATOM 52 C LIG 1 11.032 2.740 -0.080 0.00 0.00 +0.163 C ATOM 53 C LIG 1 12.228 2.047 0.576 0.00 0.00 +0.240 C ATOM 54 O LIG 1 12.526 0.877 0.336 0.00 0.00 -0.273 OA ATOM 55 N LIG 1 12.941 2.779 1.493 0.00 0.00 -0.255 N ATOM 56 H LIG 1 13.713 2.300 1.935 0.00 0.00 +0.158 HD ATOM 57 C LIG 1 12.706 4.056 1.937 0.00 0.00 +0.219 C ATOM 58 O LIG 1 13.448 4.575 2.769 0.00 0.00 -0.275 OA ATOM 59 C LIG 1 11.500 4.773 1.383 0.00 0.00 +0.098 C ATOM 60 C LIG 1 11.102 4.262 0.010 0.00 0.00 +0.041 C ENDBRANCH 43 52 ENDBRANCH 33 34 ENDBRANCH 4 33 TORSDOF 8