REMARK Name = BDB005077 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.772 1.131 1.473 0.00 0.00 +0.034 A ATOM 2 C LIG 1 -0.612 1.206 1.639 0.00 0.00 +0.028 A ATOM 3 C LIG 1 -1.350 2.261 1.072 0.00 0.00 -0.029 A ATOM 4 C LIG 1 -0.683 3.237 0.321 0.00 0.00 +0.005 A ATOM 5 C LIG 1 0.698 3.173 0.158 0.00 0.00 +0.002 A ATOM 6 C LIG 1 1.422 2.128 0.735 0.00 0.00 +0.023 A ENDROOT BRANCH 1 8 ATOM 7 C LIG 1 1.180 -1.007 2.722 0.00 0.00 +0.252 C ATOM 8 N LIG 1 1.575 0.098 1.993 0.00 0.00 -0.281 N ATOM 9 H LIG 1 2.568 0.160 1.786 0.00 0.00 +0.155 HD ATOM 10 O LIG 1 0.034 -1.267 3.076 0.00 0.00 -0.270 OA BRANCH 7 12 ATOM 11 C LIG 1 3.507 -2.040 2.448 0.00 0.00 +0.133 A ATOM 12 C LIG 1 2.275 -1.953 3.114 0.00 0.00 +0.079 A ATOM 13 C LIG 1 2.035 -2.812 4.198 0.00 0.00 +0.017 A ATOM 14 C LIG 1 3.019 -3.708 4.628 0.00 0.00 +0.001 A ATOM 15 C LIG 1 4.253 -3.754 3.983 0.00 0.00 +0.004 A ATOM 16 C LIG 1 4.500 -2.918 2.895 0.00 0.00 +0.046 A BRANCH 11 17 ATOM 17 O LIG 1 3.789 -1.230 1.376 0.00 0.00 -0.490 OA BRANCH 17 18 ATOM 18 C LIG 1 3.697 -1.970 0.145 0.00 0.00 +0.244 C BRANCH 18 19 ATOM 19 C LIG 1 3.681 -0.990 -1.046 0.00 0.00 +0.125 C BRANCH 19 20 ATOM 20 N LIG 1 4.862 -0.100 -1.145 0.00 0.00 -0.300 NA BRANCH 20 22 ATOM 21 C LIG 1 7.356 -0.005 -1.445 0.00 0.00 +0.020 C ATOM 22 C LIG 1 6.081 -0.845 -1.504 0.00 0.00 +0.081 C ENDBRANCH 20 22 BRANCH 20 23 ATOM 23 C LIG 1 4.589 1.057 -2.014 0.00 0.00 +0.081 C ATOM 24 C LIG 1 4.344 0.757 -3.490 0.00 0.00 +0.020 C ENDBRANCH 20 23 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 11 17 ENDBRANCH 7 12 ENDBRANCH 1 8 BRANCH 3 25 ATOM 25 C LIG 1 -2.854 2.304 1.226 0.00 0.00 +0.138 C BRANCH 25 26 ATOM 26 N LIG 1 -3.448 1.564 0.119 0.00 0.00 -0.324 N ATOM 27 H LIG 1 -3.057 0.627 0.073 0.00 0.00 +0.148 HD BRANCH 26 28 ATOM 28 C LIG 1 -4.856 1.473 0.145 0.00 0.00 +0.130 A ATOM 29 C LIG 1 -5.521 0.749 -0.868 0.00 0.00 +0.041 A ATOM 30 C LIG 1 -6.924 0.676 -0.776 0.00 0.00 +0.088 A ATOM 31 C LIG 1 -7.605 -0.058 -1.770 0.00 0.00 +0.063 A ATOM 32 C LIG 1 -6.912 -0.680 -2.826 0.00 0.00 +0.015 A ATOM 33 C LIG 1 -5.533 -0.586 -2.918 0.00 0.00 +0.002 A ATOM 34 N LIG 1 -7.574 1.299 0.234 0.00 0.00 -0.235 NA ATOM 35 C LIG 1 -6.845 1.991 1.118 0.00 0.00 +0.223 A ATOM 36 C LIG 1 -4.843 0.124 -1.945 0.00 0.00 +0.013 A ATOM 37 N LIG 1 -5.520 2.110 1.120 0.00 0.00 -0.220 NA BRANCH 31 38 ATOM 38 C LIG 1 -9.092 -0.234 -1.785 0.00 0.00 +0.244 C ATOM 39 O LIG 1 -9.661 -0.840 -2.688 0.00 0.00 -0.270 OA ATOM 40 N LIG 1 -9.819 0.290 -0.758 0.00 0.00 -0.325 N ATOM 41 H LIG 1 -10.823 0.186 -0.762 0.00 0.00 +0.145 HD ATOM 42 H LIG 1 -9.369 0.824 -0.020 0.00 0.00 +0.145 HD ENDBRANCH 31 38 ENDBRANCH 26 28 ENDBRANCH 25 26 ENDBRANCH 3 25 TORSDOF 12