REMARK Name = BDB048655 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.421 -1.149 -0.004 0.00 0.00 +0.125 A ATOM 2 C LIG 1 -0.747 -0.517 0.451 0.00 0.00 +0.012 A ATOM 3 C LIG 1 -1.899 -1.288 0.695 0.00 0.00 +0.012 A ATOM 4 C LIG 1 -1.911 -2.671 0.482 0.00 0.00 -0.046 A ATOM 5 C LIG 1 -0.736 -3.286 0.044 0.00 0.00 +0.007 A ATOM 6 C LIG 1 0.419 -2.534 -0.197 0.00 0.00 +0.046 A ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 1.495 -0.332 -0.234 0.00 0.00 -0.492 OA BRANCH 7 8 ATOM 8 C LIG 1 2.705 -0.933 -0.696 0.00 0.00 +0.229 C BRANCH 8 9 ATOM 9 C LIG 1 3.736 0.178 -0.874 0.00 0.00 +0.041 C BRANCH 9 10 ATOM 10 C LIG 1 5.076 -0.366 -1.368 0.00 0.00 +0.003 C BRANCH 10 11 ATOM 11 C LIG 1 6.101 0.758 -1.532 0.00 0.00 -0.000 C BRANCH 11 13 ATOM 12 C LIG 1 8.190 -0.680 -1.229 0.00 0.00 +0.004 C ATOM 13 C LIG 1 7.431 0.285 -2.126 0.00 0.00 -0.003 C ENDBRANCH 11 13 ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 2 14 ATOM 14 C LIG 1 -0.826 0.975 0.654 0.00 0.00 +0.143 C BRANCH 14 15 ATOM 15 N LIG 1 -1.615 1.591 -0.400 0.00 0.00 -0.307 N ATOM 16 H LIG 1 -1.470 1.204 -1.325 0.00 0.00 +0.149 HD ATOM 17 C LIG 1 -1.961 2.917 -0.465 0.00 0.00 +0.244 C ATOM 18 O LIG 1 -2.170 3.457 -1.547 0.00 0.00 -0.270 OA BRANCH 17 19 ATOM 19 C LIG 1 -2.082 3.702 0.781 0.00 0.00 +0.037 A ATOM 20 C LIG 1 -2.904 3.268 1.824 0.00 0.00 +0.013 A ATOM 21 C LIG 1 -3.020 4.041 2.982 0.00 0.00 +0.013 A ATOM 22 C LIG 1 -2.323 5.255 3.103 0.00 0.00 +0.055 A ATOM 23 C LIG 1 -1.529 5.695 2.030 0.00 0.00 +0.013 A ATOM 24 C LIG 1 -1.412 4.924 0.872 0.00 0.00 +0.013 A BRANCH 22 25 ATOM 25 C LIG 1 -2.465 6.103 4.345 0.00 0.00 +0.417 C ATOM 26 F LIG 1 -3.458 7.026 4.233 0.00 0.00 -0.166 F ATOM 27 F LIG 1 -1.334 6.801 4.644 0.00 0.00 -0.166 F ATOM 28 F LIG 1 -2.755 5.374 5.460 0.00 0.00 -0.166 F ENDBRANCH 22 25 ENDBRANCH 17 19 ENDBRANCH 14 15 ENDBRANCH 2 14 BRANCH 4 29 ATOM 29 C LIG 1 -3.174 -3.469 0.710 0.00 0.00 +0.049 C BRANCH 29 30 ATOM 30 C LIG 1 -4.174 -3.476 -0.464 0.00 0.00 +0.102 C BRANCH 30 31 ATOM 31 C LIG 1 -4.720 -2.077 -0.683 0.00 0.00 +0.308 C ATOM 32 O LIG 1 -5.340 -1.428 0.147 0.00 0.00 -0.251 OA BRANCH 31 33 ATOM 33 O LIG 1 -4.451 -1.546 -1.888 0.00 0.00 -0.480 OA ATOM 34 H LIG 1 -4.828 -0.642 -1.855 0.00 0.00 +0.295 HD ENDBRANCH 31 33 ENDBRANCH 30 31 BRANCH 30 35 ATOM 35 C LIG 1 -3.653 -4.136 -1.754 0.00 0.00 +0.011 C ATOM 36 C LIG 1 -3.364 -5.622 -1.596 0.00 0.00 +0.004 C ENDBRANCH 30 35 ENDBRANCH 29 30 ENDBRANCH 4 29 TORSDOF 15