REMARK Name = BDB052668 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.645 1.459 1.173 0.00 0.00 +0.093 C ENDROOT BRANCH 1 3 ATOM 2 N LIG 1 3.170 0.984 1.179 0.00 0.00 -0.294 N ATOM 3 C LIG 1 1.971 1.121 1.869 0.00 0.00 +0.221 C ATOM 4 O LIG 1 1.922 0.927 3.095 0.00 0.00 -0.275 OA BRANCH 2 5 ATOM 5 C LIG 1 4.388 0.842 1.962 0.00 0.00 +0.077 C ATOM 6 C LIG 1 5.570 1.766 1.788 0.00 0.00 +0.024 C ATOM 7 C LIG 1 4.759 1.832 3.041 0.00 0.00 +0.024 C ENDBRANCH 2 5 BRANCH 2 8 ATOM 8 C LIG 1 3.318 1.033 -0.280 0.00 0.00 +0.144 C BRANCH 8 11 ATOM 9 C LIG 1 6.565 -0.117 -1.944 0.00 0.00 -0.047 A ATOM 10 C LIG 1 5.544 0.684 -1.412 0.00 0.00 +0.010 A ATOM 11 C LIG 1 4.379 0.118 -0.859 0.00 0.00 -0.012 A ATOM 12 C LIG 1 4.248 -1.279 -0.874 0.00 0.00 +0.046 A ATOM 13 CL LIG 1 2.848 -2.074 -0.249 0.00 0.00 -0.083 Cl ATOM 14 C LIG 1 5.258 -2.083 -1.409 0.00 0.00 +0.020 A ATOM 15 C LIG 1 6.412 -1.506 -1.937 0.00 0.00 +0.005 A BRANCH 9 16 ATOM 16 C LIG 1 7.824 0.508 -2.496 0.00 0.00 +0.037 C BRANCH 16 17 ATOM 17 C LIG 1 8.759 1.059 -1.413 0.00 0.00 +0.033 C BRANCH 17 18 ATOM 18 C LIG 1 9.333 -0.012 -0.488 0.00 0.00 +0.160 C BRANCH 18 20 ATOM 19 C LIG 1 10.597 -1.996 -0.440 0.00 0.00 +0.193 C ATOM 20 O LIG 1 10.047 -0.974 -1.260 0.00 0.00 -0.383 OA ENDBRANCH 18 20 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 9 16 ENDBRANCH 8 11 ENDBRANCH 2 8 ENDBRANCH 1 3 BRANCH 1 21 ATOM 21 C LIG 1 0.031 0.192 0.554 0.00 0.00 +0.049 C BRANCH 21 22 ATOM 22 C LIG 1 -1.471 0.268 0.400 0.00 0.00 -0.046 A ATOM 23 C LIG 1 -2.302 0.124 1.518 0.00 0.00 +0.007 A ATOM 24 C LIG 1 -3.694 0.188 1.388 0.00 0.00 +0.046 A ATOM 25 C LIG 1 -4.272 0.395 0.136 0.00 0.00 +0.121 A ATOM 26 C LIG 1 -3.446 0.549 -0.978 0.00 0.00 +0.046 A ATOM 27 C LIG 1 -2.055 0.483 -0.853 0.00 0.00 +0.007 A BRANCH 25 28 ATOM 28 O LIG 1 -5.612 0.474 -0.126 0.00 0.00 -0.489 OA BRANCH 28 29 ATOM 29 C LIG 1 -6.499 0.102 0.934 0.00 0.00 +0.270 C BRANCH 29 30 ATOM 30 C LIG 1 -7.936 0.104 0.409 0.00 0.00 +0.270 C BRANCH 30 31 ATOM 31 O LIG 1 -8.110 -1.018 -0.474 0.00 0.00 -0.486 OA BRANCH 31 32 ATOM 32 C LIG 1 -9.398 -1.488 -0.438 0.00 0.00 +0.157 A ATOM 33 C LIG 1 -10.373 -0.976 -1.303 0.00 0.00 +0.084 A ATOM 34 CL LIG 1 -10.023 0.300 -2.414 0.00 0.00 -0.080 Cl ATOM 35 C LIG 1 -11.672 -1.498 -1.290 0.00 0.00 +0.027 A ATOM 36 C LIG 1 -12.008 -2.550 -0.429 0.00 0.00 -0.047 A ATOM 37 C LIG 1 -13.397 -3.118 -0.404 0.00 0.00 +0.044 C ATOM 38 C LIG 1 -11.026 -3.068 0.426 0.00 0.00 +0.027 A ATOM 39 C LIG 1 -9.729 -2.548 0.415 0.00 0.00 +0.084 A ATOM 40 CL LIG 1 -8.563 -3.240 1.487 0.00 0.00 -0.080 Cl ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 25 28 ENDBRANCH 21 22 ENDBRANCH 1 21 BRANCH 1 41 ATOM 41 C LIG 1 0.632 2.667 0.225 0.00 0.00 +0.090 C BRANCH 41 42 ATOM 42 N LIG 1 1.343 3.832 0.748 0.00 0.00 -0.329 NA ATOM 43 H LIG 1 0.966 4.081 1.665 0.00 0.00 +0.118 HD ATOM 44 H LIG 1 1.164 4.638 0.147 0.00 0.00 +0.118 HD ENDBRANCH 41 42 ENDBRANCH 1 41 TORSDOF 17