REMARK Name = BDB026570 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.097 -1.410 0.878 0.00 0.00 +0.076 C ATOM 2 C LIG 1 -0.618 -2.354 -0.119 0.00 0.00 +0.037 C ATOM 3 C LIG 1 -2.117 -2.010 -0.340 0.00 0.00 +0.055 C ATOM 4 C LIG 1 -3.004 -3.041 0.376 0.00 0.00 +0.024 C ATOM 5 N LIG 1 -2.419 -0.632 0.088 0.00 0.00 -0.295 NA ATOM 6 C LIG 1 -1.377 0.300 -0.367 0.00 0.00 +0.086 C ATOM 7 C LIG 1 -0.026 0.028 0.309 0.00 0.00 +0.034 C ENDROOT BRANCH 1 8 ATOM 8 C LIG 1 -0.541 -1.442 2.282 0.00 0.00 +0.311 C ATOM 9 O LIG 1 -0.755 -0.457 2.975 0.00 0.00 -0.250 OA BRANCH 8 10 ATOM 10 O LIG 1 -0.764 -2.683 2.778 0.00 0.00 -0.480 OA ATOM 11 H LIG 1 -0.556 -3.429 2.192 0.00 0.00 +0.295 HD ENDBRANCH 8 10 ENDBRANCH 1 8 BRANCH 1 12 ATOM 12 C LIG 1 1.584 -1.794 1.124 0.00 0.00 +0.073 C BRANCH 12 18 ATOM 13 C LIG 1 3.886 -0.799 -1.601 0.00 0.00 +0.161 A ATOM 14 C LIG 1 4.104 -1.993 -2.287 0.00 0.00 +0.181 A ATOM 15 F LIG 1 4.906 -2.007 -3.365 0.00 0.00 -0.201 F ATOM 16 C LIG 1 3.499 -3.161 -1.847 0.00 0.00 +0.092 A ATOM 17 C LIG 1 2.669 -3.124 -0.728 0.00 0.00 +0.045 A ATOM 18 C LIG 1 2.473 -1.906 -0.092 0.00 0.00 +0.046 A ATOM 19 N LIG 1 3.070 -0.770 -0.519 0.00 0.00 -0.234 NA BRANCH 13 20 ATOM 20 N LIG 1 4.486 0.374 -2.096 0.00 0.00 -0.281 N ATOM 21 H LIG 1 5.245 0.182 -2.740 0.00 0.00 +0.155 HD BRANCH 20 27 ATOM 22 C LIG 1 3.301 4.654 0.146 0.00 0.00 +0.065 C ATOM 23 C LIG 1 3.851 3.546 -0.661 0.00 0.00 +0.035 A ATOM 24 N LIG 1 4.861 3.722 -1.563 0.00 0.00 -0.280 N ATOM 25 H LIG 1 5.349 4.580 -1.797 0.00 0.00 +0.189 HD ATOM 26 N LIG 1 5.220 2.595 -2.197 0.00 0.00 -0.158 NA ATOM 27 C LIG 1 4.419 1.656 -1.687 0.00 0.00 +0.146 A ATOM 28 C LIG 1 3.544 2.205 -0.722 0.00 0.00 +0.068 A ENDBRANCH 20 27 ENDBRANCH 13 20 BRANCH 16 29 ATOM 29 C LIG 1 3.719 -4.391 -2.537 0.00 0.00 +0.102 C ATOM 30 N LIG 1 3.865 -5.413 -3.068 0.00 0.00 -0.191 NA ENDBRANCH 16 29 ENDBRANCH 12 18 ENDBRANCH 1 12 BRANCH 5 31 ATOM 31 C LIG 1 -3.753 -0.172 -0.354 0.00 0.00 +0.122 C BRANCH 31 32 ATOM 32 C LIG 1 -4.241 1.058 0.380 0.00 0.00 +0.003 A ATOM 33 C LIG 1 -4.970 2.037 -0.304 0.00 0.00 +0.146 A ATOM 34 F LIG 1 -5.201 1.881 -1.618 0.00 0.00 -0.204 F ATOM 35 C LIG 1 -5.459 3.163 0.359 0.00 0.00 +0.076 A ATOM 36 CL LIG 1 -6.348 4.366 -0.495 0.00 0.00 -0.081 Cl ATOM 37 C LIG 1 -5.233 3.323 1.726 0.00 0.00 +0.023 A ATOM 38 C LIG 1 -4.521 2.349 2.426 0.00 0.00 +0.002 A ATOM 39 C LIG 1 -4.035 1.221 1.761 0.00 0.00 +0.008 A ENDBRANCH 31 32 ENDBRANCH 5 31 TORSDOF 9