REMARK Name = BDB033891 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.364 1.296 1.079 0.00 0.00 +0.162 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.986 2.563 0.473 0.00 0.00 +0.018 C ATOM 3 C LIG 1 -2.486 2.718 0.737 0.00 0.00 +0.006 C ATOM 4 C LIG 1 -2.778 4.200 0.508 0.00 0.00 +0.000 C ATOM 5 C LIG 1 -1.431 4.917 0.579 0.00 0.00 +0.000 C ATOM 6 C LIG 1 -0.434 3.867 1.051 0.00 0.00 +0.006 C ENDBRANCH 1 2 BRANCH 1 7 ATOM 7 C LIG 1 -0.957 0.032 0.422 0.00 0.00 +0.234 C ATOM 8 N LIG 1 -2.117 -0.433 0.992 0.00 0.00 -0.302 N ATOM 9 H LIG 1 -2.388 -0.092 1.909 0.00 0.00 +0.150 HD ATOM 10 O LIG 1 -0.441 -0.489 -0.567 0.00 0.00 -0.274 OA BRANCH 8 11 ATOM 11 C LIG 1 -2.773 -1.656 0.521 0.00 0.00 +0.159 C BRANCH 11 12 ATOM 12 C LIG 1 -4.270 -1.440 0.816 0.00 0.00 +0.234 C ATOM 13 N LIG 1 -4.889 -0.598 -0.083 0.00 0.00 -0.306 N ATOM 14 H LIG 1 -4.363 -0.226 -0.864 0.00 0.00 +0.149 HD ATOM 15 O LIG 1 -4.854 -1.897 1.795 0.00 0.00 -0.274 OA BRANCH 13 16 ATOM 16 C LIG 1 -6.311 -0.283 0.004 0.00 0.00 +0.117 C ATOM 17 C LIG 1 -6.583 0.953 -0.830 0.00 0.00 -0.022 A ATOM 18 C LIG 1 -7.169 0.832 -2.107 0.00 0.00 -0.029 A ATOM 19 C LIG 1 -7.378 1.987 -2.876 0.00 0.00 +0.005 A ATOM 20 C LIG 1 -6.994 3.240 -2.396 0.00 0.00 +0.000 A ATOM 21 C LIG 1 -6.406 3.356 -1.138 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -7.647 -0.505 -2.634 0.00 0.00 +0.116 C ATOM 23 N LIG 1 -7.067 -1.665 -1.946 0.00 0.00 -0.310 NA ATOM 24 H LIG 1 -6.077 -1.715 -2.184 0.00 0.00 +0.122 HD ATOM 25 C LIG 1 -6.201 2.219 -0.358 0.00 0.00 +0.006 A ATOM 26 C LIG 1 -7.179 -1.473 -0.486 0.00 0.00 +0.108 C ENDBRANCH 13 16 ENDBRANCH 11 12 BRANCH 11 27 ATOM 27 C LIG 1 -2.160 -2.890 1.198 0.00 0.00 +0.032 C BRANCH 27 28 ATOM 28 C LIG 1 -2.389 -4.207 0.439 0.00 0.00 +0.003 C BRANCH 28 29 ATOM 29 C LIG 1 -3.830 -4.719 0.332 0.00 0.00 +0.015 C BRANCH 29 30 ATOM 30 C LIG 1 -4.366 -5.437 1.575 0.00 0.00 +0.077 C BRANCH 30 31 ATOM 31 N LIG 1 -4.367 -4.608 2.768 0.00 0.00 -0.330 NA ATOM 32 H LIG 1 -4.942 -5.039 3.490 0.00 0.00 +0.118 HD ATOM 33 H LIG 1 -4.802 -3.699 2.563 0.00 0.00 +0.118 HD ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 11 27 ENDBRANCH 8 11 ENDBRANCH 1 7 BRANCH 1 35 ATOM 34 C LIG 1 2.018 1.631 1.723 0.00 0.00 +0.234 C ATOM 35 N LIG 1 1.072 1.232 0.810 0.00 0.00 -0.302 N ATOM 36 H LIG 1 1.340 0.794 -0.068 0.00 0.00 +0.150 HD ATOM 37 O LIG 1 1.726 2.085 2.827 0.00 0.00 -0.274 OA BRANCH 34 38 ATOM 38 C LIG 1 3.472 1.404 1.276 0.00 0.00 +0.165 C BRANCH 38 40 ATOM 39 C LIG 1 5.266 3.214 1.464 0.00 0.00 +0.213 C ATOM 40 N LIG 1 4.303 2.391 1.967 0.00 0.00 -0.304 N ATOM 41 H LIG 1 4.079 2.578 2.941 0.00 0.00 +0.149 HD ATOM 42 O LIG 1 5.792 4.040 2.208 0.00 0.00 -0.276 OA BRANCH 39 44 ATOM 43 C LIG 1 6.797 3.962 -0.394 0.00 0.00 +0.013 C ATOM 44 C LIG 1 5.617 3.088 -0.006 0.00 0.00 +0.092 C ENDBRANCH 39 44 ENDBRANCH 38 40 BRANCH 38 45 ATOM 45 C LIG 1 3.852 -0.041 1.629 0.00 0.00 +0.094 C BRANCH 45 46 ATOM 46 C LIG 1 5.032 -0.516 0.840 0.00 0.00 +0.082 A ATOM 47 S LIG 1 4.807 -1.365 -0.636 0.00 0.00 -0.072 S ATOM 48 C LIG 1 6.514 -1.481 -0.831 0.00 0.00 +0.039 A ATOM 49 C LIG 1 7.137 -0.861 0.253 0.00 0.00 +0.078 A ATOM 50 C LIG 1 8.543 -0.832 0.302 0.00 0.00 +0.029 A ATOM 51 C LIG 1 9.288 -1.420 -0.727 0.00 0.00 +0.006 A ATOM 52 C LIG 1 8.654 -2.037 -1.809 0.00 0.00 -0.046 A ATOM 53 C LIG 1 7.250 -2.078 -1.869 0.00 0.00 +0.020 A ATOM 54 N LIG 1 6.280 -0.320 1.196 0.00 0.00 -0.244 NA BRANCH 52 55 ATOM 55 C LIG 1 9.475 -2.686 -2.898 0.00 0.00 +0.032 C ATOM 56 C LIG 1 9.824 -4.127 -2.561 0.00 0.00 +0.009 C ENDBRANCH 52 55 ENDBRANCH 45 46 ENDBRANCH 38 45 ENDBRANCH 34 38 ENDBRANCH 1 35 TORSDOF 17