REMARK Name = BDB056139 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.863 -0.218 0.988 0.00 0.00 +0.080 C ATOM 2 C LIG 1 -1.933 0.140 -0.544 0.00 0.00 +0.109 C ATOM 3 C LIG 1 -0.459 0.629 -0.742 0.00 0.00 +0.074 C ATOM 4 C LIG 1 -0.073 1.296 0.600 0.00 0.00 +0.150 C ATOM 5 N LIG 1 -1.113 0.906 1.585 0.00 0.00 -0.300 NA ATOM 6 H LIG 1 -0.639 0.599 2.442 0.00 0.00 +0.123 HD ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 -2.249 -1.039 -1.487 0.00 0.00 +0.010 A ATOM 8 C LIG 1 -2.563 -0.801 -2.840 0.00 0.00 +0.130 A ATOM 9 F LIG 1 -2.591 0.451 -3.314 0.00 0.00 -0.205 F ATOM 10 C LIG 1 -2.839 -1.829 -3.739 0.00 0.00 +0.058 A ATOM 11 C LIG 1 -2.802 -3.143 -3.300 0.00 0.00 +0.044 A ATOM 12 CL LIG 1 -3.140 -4.425 -4.393 0.00 0.00 -0.083 Cl ATOM 13 C LIG 1 -2.487 -3.425 -1.974 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -2.209 -2.384 -1.078 0.00 0.00 +0.009 A ENDBRANCH 2 7 BRANCH 3 15 ATOM 15 C LIG 1 -0.119 1.460 -1.969 0.00 0.00 -0.004 A ATOM 16 C LIG 1 0.570 0.862 -3.038 0.00 0.00 +0.145 A ATOM 17 F LIG 1 0.915 -0.432 -2.944 0.00 0.00 -0.204 F ATOM 18 C LIG 1 0.905 1.583 -4.184 0.00 0.00 +0.076 A ATOM 19 CL LIG 1 1.755 0.829 -5.477 0.00 0.00 -0.081 Cl ATOM 20 C LIG 1 0.556 2.927 -4.285 0.00 0.00 +0.023 A ATOM 21 C LIG 1 -0.131 3.540 -3.238 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -0.465 2.815 -2.090 0.00 0.00 +0.007 A ENDBRANCH 3 15 BRANCH 4 23 ATOM 23 C LIG 1 1.316 0.804 1.073 0.00 0.00 +0.235 C ATOM 24 N LIG 1 2.354 1.327 0.320 0.00 0.00 -0.284 N ATOM 25 H LIG 1 2.110 1.996 -0.401 0.00 0.00 +0.155 HD ATOM 26 O LIG 1 1.416 0.024 2.017 0.00 0.00 -0.274 OA BRANCH 24 27 ATOM 27 C LIG 1 3.731 1.052 0.447 0.00 0.00 +0.033 A ATOM 28 C LIG 1 4.595 1.710 -0.439 0.00 0.00 +0.024 A ATOM 29 C LIG 1 5.976 1.492 -0.384 0.00 0.00 +0.017 A ATOM 30 C LIG 1 6.511 0.611 0.560 0.00 0.00 +0.059 A ATOM 31 C LIG 1 5.654 -0.048 1.446 0.00 0.00 +0.017 A ATOM 32 C LIG 1 4.271 0.172 1.387 0.00 0.00 +0.024 A BRANCH 30 33 ATOM 33 C LIG 1 7.980 0.410 0.585 0.00 0.00 +0.337 C ATOM 34 O LIG 1 8.784 0.956 -0.148 0.00 0.00 -0.245 OA BRANCH 33 35 ATOM 35 O LIG 1 8.373 -0.464 1.527 0.00 0.00 -0.477 OA ATOM 36 H LIG 1 9.348 -0.498 1.427 0.00 0.00 +0.295 HD ENDBRANCH 33 35 ENDBRANCH 30 33 ENDBRANCH 24 27 ENDBRANCH 4 23 BRANCH 2 37 ATOM 37 C LIG 1 -2.916 1.249 -0.718 0.00 0.00 +0.076 C ATOM 38 N LIG 1 -3.678 2.117 -0.849 0.00 0.00 -0.196 NA ENDBRANCH 2 37 BRANCH 1 39 ATOM 39 C LIG 1 -3.235 -0.430 1.671 0.00 0.00 +0.026 C BRANCH 39 41 ATOM 40 C LIG 1 -2.795 -2.647 2.859 0.00 0.00 +0.010 C ATOM 41 C LIG 1 -3.273 -1.194 3.028 0.00 0.00 -0.036 C ATOM 42 C LIG 1 -4.743 -1.227 3.502 0.00 0.00 +0.010 C ATOM 43 C LIG 1 -2.436 -0.515 4.120 0.00 0.00 +0.010 C ENDBRANCH 39 41 ENDBRANCH 1 39 TORSDOF 9