REMARK Name = BDB052163 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.057 0.322 -1.958 0.00 0.00 +0.093 C ENDROOT BRANCH 1 3 ATOM 2 N LIG 1 -2.632 0.316 -1.969 0.00 0.00 -0.294 N ATOM 3 C LIG 1 -1.424 1.004 -2.138 0.00 0.00 +0.221 C ATOM 4 O LIG 1 -1.398 2.187 -2.506 0.00 0.00 -0.275 OA BRANCH 2 5 ATOM 5 C LIG 1 -3.924 0.901 -2.358 0.00 0.00 +0.077 C ATOM 6 C LIG 1 -4.289 2.350 -2.188 0.00 0.00 +0.024 C ATOM 7 C LIG 1 -4.114 1.774 -3.568 0.00 0.00 +0.024 C ENDBRANCH 2 5 BRANCH 2 8 ATOM 8 C LIG 1 -2.759 -1.023 -1.362 0.00 0.00 +0.144 C BRANCH 8 11 ATOM 9 C LIG 1 -3.704 0.132 2.195 0.00 0.00 -0.046 A ATOM 10 C LIG 1 -3.375 0.144 0.832 0.00 0.00 +0.010 A ATOM 11 C LIG 1 -3.102 -1.041 0.121 0.00 0.00 -0.010 A ATOM 12 C LIG 1 -3.169 -2.266 0.820 0.00 0.00 +0.064 A ATOM 13 CL LIG 1 -2.847 -3.754 -0.019 0.00 0.00 -0.082 Cl ATOM 14 C LIG 1 -3.490 -2.284 2.188 0.00 0.00 +0.060 A ATOM 15 CL LIG 1 -3.581 -3.749 3.104 0.00 0.00 -0.082 Cl ATOM 16 C LIG 1 -3.753 -1.092 2.867 0.00 0.00 +0.025 A BRANCH 9 17 ATOM 17 C LIG 1 -3.999 1.422 2.923 0.00 0.00 +0.037 C BRANCH 17 18 ATOM 18 C LIG 1 -5.244 2.155 2.417 0.00 0.00 +0.033 C BRANCH 18 19 ATOM 19 C LIG 1 -6.538 1.381 2.668 0.00 0.00 +0.160 C BRANCH 19 21 ATOM 20 C LIG 1 -8.157 3.096 2.990 0.00 0.00 +0.193 C ATOM 21 O LIG 1 -7.663 2.076 2.132 0.00 0.00 -0.383 OA ENDBRANCH 19 21 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 9 17 ENDBRANCH 8 11 ENDBRANCH 2 8 ENDBRANCH 1 3 BRANCH 1 22 ATOM 22 C LIG 1 0.167 -0.683 -3.110 0.00 0.00 +0.049 C BRANCH 22 23 ATOM 23 C LIG 1 1.553 -1.279 -3.140 0.00 0.00 -0.047 A ATOM 24 C LIG 1 2.647 -0.512 -3.559 0.00 0.00 +0.004 A ATOM 25 C LIG 1 3.939 -1.039 -3.514 0.00 0.00 +0.004 A ATOM 26 C LIG 1 4.160 -2.339 -3.045 0.00 0.00 -0.047 A ATOM 27 C LIG 1 3.062 -3.117 -2.658 0.00 0.00 +0.004 A ATOM 28 C LIG 1 1.770 -2.592 -2.704 0.00 0.00 +0.004 A BRANCH 26 29 ATOM 29 C LIG 1 5.564 -2.874 -2.900 0.00 0.00 +0.038 C BRANCH 29 30 ATOM 30 C LIG 1 5.994 -3.020 -1.438 0.00 0.00 +0.046 C BRANCH 30 31 ATOM 31 C LIG 1 6.047 -1.686 -0.694 0.00 0.00 +0.229 C BRANCH 31 32 ATOM 32 O LIG 1 6.405 -1.956 0.671 0.00 0.00 -0.489 OA BRANCH 32 33 ATOM 33 C LIG 1 6.128 -0.866 1.460 0.00 0.00 +0.157 A ATOM 34 C LIG 1 4.868 -0.722 2.055 0.00 0.00 +0.084 A ATOM 35 CL LIG 1 3.609 -1.881 1.808 0.00 0.00 -0.080 Cl ATOM 36 C LIG 1 4.597 0.380 2.872 0.00 0.00 +0.027 A ATOM 37 C LIG 1 5.588 1.335 3.131 0.00 0.00 -0.047 A ATOM 38 C LIG 1 5.284 2.535 3.979 0.00 0.00 +0.044 C ATOM 39 C LIG 1 6.851 1.180 2.547 0.00 0.00 +0.027 A ATOM 40 C LIG 1 7.124 0.079 1.727 0.00 0.00 +0.084 A ATOM 41 CL LIG 1 8.712 -0.068 1.062 0.00 0.00 -0.080 Cl ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 26 29 ENDBRANCH 22 23 ENDBRANCH 1 22 BRANCH 1 42 ATOM 42 C LIG 1 0.287 -0.204 -0.554 0.00 0.00 +0.090 C BRANCH 42 43 ATOM 43 N LIG 1 0.143 0.800 0.499 0.00 0.00 -0.329 NA ATOM 44 H LIG 1 0.371 0.379 1.400 0.00 0.00 +0.118 HD ATOM 45 H LIG 1 -0.820 1.123 0.567 0.00 0.00 +0.118 HD ENDBRANCH 42 43 ENDBRANCH 1 42 TORSDOF 17