REMARK Name = BDB034073 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.798 -2.455 -1.748 0.00 0.00 +0.159 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 1.485 -1.673 -1.160 0.00 0.00 +0.234 C ATOM 3 N LIG 1 0.121 -1.558 -1.034 0.00 0.00 -0.302 N ATOM 4 H LIG 1 -0.257 -0.727 -0.574 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 2.020 -2.572 -1.808 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 2.290 -0.538 -0.498 0.00 0.00 +0.165 C BRANCH 6 8 ATOM 7 C LIG 1 3.919 -1.708 0.936 0.00 0.00 +0.213 C ATOM 8 N LIG 1 3.633 -1.057 -0.245 0.00 0.00 -0.304 N ATOM 9 H LIG 1 4.146 -1.362 -1.067 0.00 0.00 +0.149 HD ATOM 10 O LIG 1 3.151 -1.730 1.891 0.00 0.00 -0.276 OA BRANCH 7 12 ATOM 11 C LIG 1 5.611 -3.042 2.245 0.00 0.00 +0.013 C ATOM 12 C LIG 1 5.274 -2.388 0.917 0.00 0.00 +0.092 C ENDBRANCH 7 12 ENDBRANCH 6 8 BRANCH 6 13 ATOM 13 C LIG 1 2.285 0.655 -1.458 0.00 0.00 +0.094 C BRANCH 13 14 ATOM 14 C LIG 1 3.174 1.769 -0.997 0.00 0.00 +0.082 A ATOM 15 S LIG 1 2.633 2.905 0.169 0.00 0.00 -0.072 S ATOM 16 C LIG 1 4.142 3.731 0.066 0.00 0.00 +0.039 A ATOM 17 C LIG 1 4.959 3.067 -0.846 0.00 0.00 +0.078 A ATOM 18 C LIG 1 6.255 3.562 -1.077 0.00 0.00 +0.029 A ATOM 19 C LIG 1 6.698 4.706 -0.399 0.00 0.00 +0.006 A ATOM 20 C LIG 1 5.867 5.379 0.502 0.00 0.00 -0.044 A ATOM 21 C LIG 1 4.572 4.885 0.746 0.00 0.00 +0.021 A ATOM 22 N LIG 1 4.393 1.960 -1.454 0.00 0.00 -0.244 NA BRANCH 20 23 ATOM 23 C LIG 1 6.339 6.628 1.231 0.00 0.00 +0.013 C ATOM 24 C LIG 1 7.501 6.319 2.178 0.00 0.00 +0.012 C ATOM 25 C LIG 1 6.712 7.747 0.254 0.00 0.00 +0.012 C ENDBRANCH 20 23 ENDBRANCH 13 14 ENDBRANCH 6 13 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 26 ATOM 26 C LIG 1 -2.147 -1.723 -1.776 0.00 0.00 +0.234 C ATOM 27 N LIG 1 -2.669 -1.467 -0.519 0.00 0.00 -0.302 N ATOM 28 H LIG 1 -2.030 -1.646 0.249 0.00 0.00 +0.150 HD ATOM 29 O LIG 1 -2.689 -1.356 -2.815 0.00 0.00 -0.274 OA BRANCH 27 30 ATOM 30 C LIG 1 -3.508 -0.290 -0.338 0.00 0.00 +0.159 C BRANCH 30 31 ATOM 31 C LIG 1 -2.530 0.844 0.066 0.00 0.00 +0.234 C ATOM 32 N LIG 1 -3.084 2.106 0.065 0.00 0.00 -0.302 N ATOM 33 H LIG 1 -3.828 2.251 -0.609 0.00 0.00 +0.150 HD ATOM 34 O LIG 1 -1.363 0.610 0.397 0.00 0.00 -0.274 OA BRANCH 32 35 ATOM 35 C LIG 1 -2.299 3.297 0.395 0.00 0.00 +0.159 C BRANCH 35 36 ATOM 36 C LIG 1 -1.295 3.583 -0.749 0.00 0.00 +0.231 C ATOM 37 O LIG 1 -1.323 3.009 -1.837 0.00 0.00 -0.274 OA ATOM 38 N LIG 1 -0.408 4.604 -0.557 0.00 0.00 -0.328 N ATOM 39 H LIG 1 0.288 4.715 -1.288 0.00 0.00 +0.145 HD ATOM 40 H LIG 1 -0.146 4.931 0.363 0.00 0.00 +0.145 HD ENDBRANCH 35 36 BRANCH 35 41 ATOM 41 C LIG 1 -1.656 3.255 1.796 0.00 0.00 +0.034 C BRANCH 41 42 ATOM 42 C LIG 1 -2.602 2.822 2.938 0.00 0.00 -0.015 C ATOM 43 C LIG 1 -1.833 2.770 4.261 0.00 0.00 +0.007 C ATOM 44 C LIG 1 -3.808 3.752 3.079 0.00 0.00 +0.007 C ENDBRANCH 41 42 ENDBRANCH 35 41 ENDBRANCH 32 35 ENDBRANCH 30 31 BRANCH 30 45 ATOM 45 C LIG 1 -4.549 -0.512 0.765 0.00 0.00 +0.032 C BRANCH 45 46 ATOM 46 C LIG 1 -5.466 -1.723 0.543 0.00 0.00 +0.003 C BRANCH 46 47 ATOM 47 C LIG 1 -6.314 -1.624 -0.729 0.00 0.00 +0.015 C BRANCH 47 48 ATOM 48 C LIG 1 -7.200 -2.850 -0.968 0.00 0.00 +0.077 C BRANCH 48 49 ATOM 49 N LIG 1 -8.219 -3.030 0.060 0.00 0.00 -0.330 NA ATOM 50 H LIG 1 -8.748 -2.167 0.180 0.00 0.00 +0.118 HD ATOM 51 H LIG 1 -7.780 -3.226 0.957 0.00 0.00 +0.118 HD ENDBRANCH 48 49 ENDBRANCH 47 48 ENDBRANCH 46 47 ENDBRANCH 45 46 ENDBRANCH 30 45 ENDBRANCH 27 30 ENDBRANCH 1 26 BRANCH 1 52 ATOM 52 C LIG 1 -0.885 -3.831 -1.063 0.00 0.00 +0.035 C BRANCH 52 53 ATOM 53 C LIG 1 -1.918 -4.798 -1.682 0.00 0.00 -0.009 C ATOM 54 C LIG 1 -1.558 -5.238 -3.117 0.00 0.00 +0.003 C ATOM 55 C LIG 1 -0.911 -6.618 -3.164 0.00 0.00 +0.000 C ATOM 56 C LIG 1 -1.817 -7.700 -2.574 0.00 0.00 +0.000 C ATOM 57 C LIG 1 -2.738 -7.184 -1.468 0.00 0.00 +0.000 C ATOM 58 C LIG 1 -2.116 -6.002 -0.737 0.00 0.00 +0.003 C ENDBRANCH 52 53 ENDBRANCH 1 52 TORSDOF 21