REMARK Name = BDB056437 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.385 -0.952 0.516 0.00 0.00 +0.237 C ATOM 2 N LIG 1 -0.931 -1.286 0.788 0.00 0.00 -0.285 N ATOM 3 C LIG 1 -2.084 -1.074 -0.138 0.00 0.00 +0.179 C ATOM 4 C LIG 1 -3.252 -2.057 0.138 0.00 0.00 +0.137 C ATOM 5 N LIG 1 -2.761 -3.411 0.481 0.00 0.00 -0.323 N ATOM 6 C LIG 1 -1.798 -3.476 1.634 0.00 0.00 +0.095 C ATOM 7 C LIG 1 -0.678 -4.481 1.272 0.00 0.00 +0.061 C ATOM 8 C LIG 1 -0.934 -4.723 -0.174 0.00 0.00 -0.023 A ATOM 9 C LIG 1 -0.151 -5.445 -1.064 0.00 0.00 +0.025 A ATOM 10 C LIG 1 -0.580 -5.538 -2.386 0.00 0.00 +0.041 A ATOM 11 C LIG 1 -1.776 -4.936 -2.796 0.00 0.00 +0.022 A ATOM 12 C LIG 1 -2.555 -4.220 -1.880 0.00 0.00 +0.025 A ATOM 13 CL LIG 1 0.375 -6.397 -3.531 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -2.121 -4.104 -0.567 0.00 0.00 +0.033 A ATOM 15 C LIG 1 -1.236 -2.075 1.991 0.00 0.00 +0.131 C ATOM 16 O LIG 1 1.277 -1.137 1.353 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 17 ATOM 17 C LIG 1 -2.656 0.352 -0.041 0.00 0.00 +0.236 C ATOM 18 N LIG 1 -2.270 1.058 1.075 0.00 0.00 -0.307 N ATOM 19 H LIG 1 -1.480 0.703 1.603 0.00 0.00 +0.149 HD ATOM 20 O LIG 1 -3.466 0.779 -0.859 0.00 0.00 -0.274 OA BRANCH 18 21 ATOM 21 C LIG 1 -2.610 2.461 1.266 0.00 0.00 +0.110 C ATOM 22 C LIG 1 -2.622 2.816 2.733 0.00 0.00 +0.014 A ATOM 23 C LIG 1 -2.025 4.000 3.182 0.00 0.00 +0.125 A ATOM 24 C LIG 1 -2.013 4.317 4.542 0.00 0.00 +0.046 A ATOM 25 C LIG 1 -2.634 3.477 5.464 0.00 0.00 +0.004 A ATOM 26 C LIG 1 -3.270 2.317 5.027 0.00 0.00 +0.001 A ATOM 27 O LIG 1 -1.405 4.898 2.355 0.00 0.00 -0.492 OA ATOM 28 C LIG 1 -1.755 4.769 0.975 0.00 0.00 +0.231 C ATOM 29 C LIG 1 -3.268 1.990 3.670 0.00 0.00 +0.009 A ATOM 30 C LIG 1 -1.619 3.337 0.502 0.00 0.00 +0.068 C ENDBRANCH 18 21 ENDBRANCH 3 17 BRANCH 1 31 ATOM 31 C LIG 1 0.748 -0.370 -0.874 0.00 0.00 +0.162 C BRANCH 31 32 ATOM 32 C LIG 1 0.996 -1.499 -1.903 0.00 0.00 +0.018 C ATOM 33 C LIG 1 2.287 -2.316 -1.657 0.00 0.00 +0.006 C ATOM 34 C LIG 1 3.405 -1.962 -2.630 0.00 0.00 +0.000 C ATOM 35 C LIG 1 2.991 -2.192 -4.084 0.00 0.00 +0.000 C ATOM 36 C LIG 1 1.508 -1.924 -4.345 0.00 0.00 +0.000 C ATOM 37 C LIG 1 0.926 -0.940 -3.338 0.00 0.00 +0.006 C ENDBRANCH 31 32 BRANCH 31 39 ATOM 38 C LIG 1 1.868 1.840 -0.880 0.00 0.00 +0.231 C ATOM 39 N LIG 1 1.923 0.478 -0.685 0.00 0.00 -0.302 N ATOM 40 H LIG 1 2.615 0.110 -0.041 0.00 0.00 +0.150 HD ATOM 41 O LIG 1 0.924 2.379 -1.462 0.00 0.00 -0.274 OA BRANCH 38 42 ATOM 42 C LIG 1 3.116 2.634 -0.404 0.00 0.00 +0.140 C BRANCH 42 43 ATOM 43 N LIG 1 2.880 4.075 -0.652 0.00 0.00 -0.309 NA ATOM 44 H LIG 1 2.209 4.152 -1.425 0.00 0.00 +0.122 HD ATOM 45 C LIG 1 4.103 4.782 -1.002 0.00 0.00 +0.101 C ENDBRANCH 42 43 BRANCH 42 47 ATOM 46 C LIG 1 2.335 2.769 2.047 0.00 0.00 +0.006 C ATOM 47 C LIG 1 3.451 2.391 1.078 0.00 0.00 +0.025 C ENDBRANCH 42 47 ENDBRANCH 38 42 ENDBRANCH 31 39 ENDBRANCH 1 31 TORSDOF 8