REMARK Name = BDB020451 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.003 -0.951 1.742 0.00 0.00 +0.152 A ATOM 2 C LIG 1 0.754 -0.671 1.178 0.00 0.00 +0.035 A ATOM 3 C LIG 1 0.125 -0.117 -0.018 0.00 0.00 +0.152 C ATOM 4 N LIG 1 -1.311 -0.276 0.318 0.00 0.00 -0.252 N ATOM 5 C LIG 1 -1.586 -0.893 1.670 0.00 0.00 +0.077 C ATOM 6 C LIG 1 -2.309 0.085 2.600 0.00 0.00 +0.038 C ATOM 7 C LIG 1 -2.316 -2.233 1.554 0.00 0.00 +0.038 C ATOM 8 C LIG 1 -2.240 0.138 -0.602 0.00 0.00 +0.404 C ATOM 9 O LIG 1 -1.942 0.631 -1.684 0.00 0.00 -0.226 OA ATOM 10 C LIG 1 -0.175 -1.087 2.084 0.00 0.00 +0.069 A ATOM 11 N LIG 1 0.501 -1.603 3.131 0.00 0.00 -0.267 N ATOM 12 C LIG 1 -0.010 -2.228 4.324 0.00 0.00 +0.172 C ATOM 13 N LIG 1 1.838 -1.514 2.948 0.00 0.00 -0.156 NA ENDROOT BRANCH 1 15 ATOM 14 C LIG 1 4.449 -1.007 1.654 0.00 0.00 +0.249 C ATOM 15 N LIG 1 3.212 -0.673 1.141 0.00 0.00 -0.265 N ATOM 16 H LIG 1 3.162 -0.253 0.228 0.00 0.00 +0.157 HD ATOM 17 O LIG 1 4.704 -1.652 2.663 0.00 0.00 -0.270 OA BRANCH 14 21 ATOM 18 C LIG 1 7.801 0.281 -0.720 0.00 0.00 +0.034 A ATOM 19 C LIG 1 7.799 -0.968 -0.095 0.00 0.00 +0.024 A ATOM 20 C LIG 1 6.706 -1.374 0.679 0.00 0.00 +0.015 A ATOM 21 C LIG 1 5.595 -0.538 0.825 0.00 0.00 +0.037 A ATOM 22 C LIG 1 5.596 0.722 0.218 0.00 0.00 +0.015 A ATOM 23 C LIG 1 6.694 1.125 -0.550 0.00 0.00 +0.024 A BRANCH 18 25 ATOM 24 C LIG 1 10.009 0.091 -1.871 0.00 0.00 +0.241 C ATOM 25 N LIG 1 8.865 0.766 -1.507 0.00 0.00 -0.282 N ATOM 26 H LIG 1 8.751 1.697 -1.883 0.00 0.00 +0.155 HD ATOM 27 O LIG 1 10.286 -1.081 -1.652 0.00 0.00 -0.271 OA BRANCH 24 29 ATOM 28 C LIG 1 11.174 2.216 -2.538 0.00 0.00 +0.013 C ATOM 29 C LIG 1 10.959 0.901 -2.684 0.00 0.00 +0.060 C ENDBRANCH 24 29 ENDBRANCH 18 25 ENDBRANCH 14 21 ENDBRANCH 1 15 BRANCH 8 30 ATOM 30 O LIG 1 -3.511 -0.051 -0.181 0.00 0.00 -0.441 OA BRANCH 30 31 ATOM 31 C LIG 1 -4.559 0.333 -1.100 0.00 0.00 +0.222 C BRANCH 31 32 ATOM 32 C LIG 1 -5.735 -0.565 -0.745 0.00 0.00 -0.006 A ATOM 33 C LIG 1 -6.798 -0.155 0.072 0.00 0.00 +0.007 A ATOM 34 C LIG 1 -7.837 -1.034 0.389 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -7.825 -2.340 -0.096 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -6.772 -2.769 -0.899 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -5.735 -1.891 -1.218 0.00 0.00 +0.007 A ENDBRANCH 31 32 BRANCH 31 38 ATOM 38 C LIG 1 -4.782 1.872 -0.993 0.00 0.00 +0.133 C BRANCH 38 39 ATOM 39 N LIG 1 -5.897 2.446 -1.778 0.00 0.00 -0.305 NA ATOM 40 C LIG 1 -6.039 3.872 -1.480 0.00 0.00 +0.104 C ATOM 41 C LIG 1 -5.704 2.254 -3.216 0.00 0.00 +0.104 C ENDBRANCH 38 39 ENDBRANCH 31 38 ENDBRANCH 30 31 ENDBRANCH 8 30 TORSDOF 9