REMARK Name = BDB052771 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.475 -0.179 2.606 0.00 0.00 +0.096 C ATOM 2 C LIG 1 -0.383 -0.725 1.160 0.00 0.00 +0.033 C ATOM 3 C LIG 1 -0.153 -2.246 1.101 0.00 0.00 +0.024 C ATOM 4 C LIG 1 0.877 -2.744 2.105 0.00 0.00 +0.081 C ATOM 5 N LIG 1 0.513 -2.361 3.464 0.00 0.00 -0.315 NA ATOM 6 H LIG 1 -0.418 -2.732 3.687 0.00 0.00 +0.122 HD ATOM 7 C LIG 1 0.451 -0.906 3.606 0.00 0.00 +0.094 C ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 0.589 0.029 0.259 0.00 0.00 -0.043 A ATOM 9 C LIG 1 1.898 0.345 0.637 0.00 0.00 +0.007 A ATOM 10 C LIG 1 2.756 1.036 -0.230 0.00 0.00 +0.046 A ATOM 11 C LIG 1 2.325 1.411 -1.500 0.00 0.00 +0.121 A ATOM 12 C LIG 1 1.023 1.099 -1.888 0.00 0.00 +0.046 A ATOM 13 C LIG 1 0.166 0.413 -1.024 0.00 0.00 +0.007 A BRANCH 11 14 ATOM 14 O LIG 1 3.057 2.064 -2.450 0.00 0.00 -0.489 OA BRANCH 14 15 ATOM 15 C LIG 1 4.429 2.350 -2.181 0.00 0.00 +0.270 C BRANCH 15 16 ATOM 16 C LIG 1 5.323 1.142 -2.458 0.00 0.00 +0.270 C BRANCH 16 17 ATOM 17 O LIG 1 6.685 1.518 -2.211 0.00 0.00 -0.486 OA BRANCH 17 18 ATOM 18 C LIG 1 7.441 0.424 -1.867 0.00 0.00 +0.157 A ATOM 19 C LIG 1 8.079 -0.344 -2.846 0.00 0.00 +0.084 A ATOM 20 CL LIG 1 7.923 0.018 -4.529 0.00 0.00 -0.080 Cl ATOM 21 C LIG 1 8.876 -1.435 -2.479 0.00 0.00 +0.027 A ATOM 22 C LIG 1 9.066 -1.755 -1.128 0.00 0.00 -0.047 A ATOM 23 C LIG 1 9.905 -2.933 -0.728 0.00 0.00 +0.044 C ATOM 24 C LIG 1 8.436 -0.977 -0.150 0.00 0.00 +0.027 A ATOM 25 C LIG 1 7.637 0.112 -0.516 0.00 0.00 +0.084 A ATOM 26 CL LIG 1 6.900 1.042 0.740 0.00 0.00 -0.080 Cl ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 11 14 ENDBRANCH 2 8 BRANCH 1 28 ATOM 27 N LIG 1 -2.824 0.772 2.717 0.00 0.00 -0.294 N ATOM 28 C LIG 1 -1.934 -0.250 3.090 0.00 0.00 +0.221 C ATOM 29 O LIG 1 -2.287 -1.227 3.759 0.00 0.00 -0.275 OA BRANCH 27 30 ATOM 30 C LIG 1 -4.186 0.854 3.255 0.00 0.00 +0.077 C ATOM 31 C LIG 1 -5.083 -0.339 3.446 0.00 0.00 +0.024 C ATOM 32 C LIG 1 -4.571 0.420 4.642 0.00 0.00 +0.024 C ENDBRANCH 27 30 BRANCH 27 33 ATOM 33 C LIG 1 -2.479 1.882 1.798 0.00 0.00 +0.144 C BRANCH 33 36 ATOM 34 C LIG 1 -4.335 0.585 -1.328 0.00 0.00 -0.030 A ATOM 35 C LIG 1 -3.792 0.658 -0.035 0.00 0.00 +0.011 A ATOM 36 C LIG 1 -3.099 1.800 0.412 0.00 0.00 -0.012 A ATOM 37 C LIG 1 -2.959 2.876 -0.485 0.00 0.00 +0.046 A ATOM 38 CL LIG 1 -2.103 4.315 -0.051 0.00 0.00 -0.083 Cl ATOM 39 C LIG 1 -3.506 2.817 -1.770 0.00 0.00 +0.020 A ATOM 40 C LIG 1 -4.195 1.680 -2.187 0.00 0.00 +0.006 A BRANCH 34 41 ATOM 41 C LIG 1 -5.095 -0.639 -1.774 0.00 0.00 +0.142 C BRANCH 41 43 ATOM 42 C LIG 1 -7.377 -0.074 -2.474 0.00 0.00 +0.400 C ATOM 43 N LIG 1 -6.503 -0.488 -1.520 0.00 0.00 -0.277 N ATOM 44 H LIG 1 -6.848 -0.485 -0.571 0.00 0.00 +0.152 HD ATOM 45 O LIG 1 -7.108 0.109 -3.652 0.00 0.00 -0.226 OA BRANCH 42 47 ATOM 46 C LIG 1 -9.599 0.537 -2.828 0.00 0.00 +0.282 C ATOM 47 O LIG 1 -8.595 0.111 -1.909 0.00 0.00 -0.454 OA ENDBRANCH 42 47 ENDBRANCH 41 43 ENDBRANCH 34 41 ENDBRANCH 33 36 ENDBRANCH 27 33 ENDBRANCH 1 28 TORSDOF 13