REMARK Name = BDB044791 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.106 -0.622 -0.109 0.00 0.00 +0.150 C ATOM 2 C LIG 1 -1.000 -0.302 0.916 0.00 0.00 +0.069 C ATOM 3 C LIG 1 -2.203 0.197 0.051 0.00 0.00 +0.101 C ATOM 4 C LIG 1 -2.555 1.633 0.471 0.00 0.00 -0.009 A ATOM 5 C LIG 1 -3.881 1.682 0.901 0.00 0.00 +0.039 A ATOM 6 C LIG 1 -4.487 2.838 1.348 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -3.709 3.994 1.366 0.00 0.00 +0.043 A ATOM 8 C LIG 1 -2.368 3.972 0.951 0.00 0.00 +0.020 A ATOM 9 CL LIG 1 -4.401 5.472 1.913 0.00 0.00 -0.083 Cl ATOM 10 N LIG 1 -4.453 0.429 0.822 0.00 0.00 -0.284 N ATOM 11 H LIG 1 -5.396 0.189 1.090 0.00 0.00 +0.155 HD ATOM 12 C LIG 1 -1.779 2.784 0.502 0.00 0.00 +0.008 A ATOM 13 C LIG 1 -3.558 -0.520 0.350 0.00 0.00 +0.230 C ATOM 14 O LIG 1 -3.840 -1.700 0.223 0.00 0.00 -0.274 OA ATOM 15 C LIG 1 -1.714 0.051 -1.433 0.00 0.00 +0.038 C ATOM 16 C LIG 1 -2.062 -1.280 -2.139 0.00 0.00 +0.023 C ATOM 17 C LIG 1 -3.389 -1.046 -2.868 0.00 0.00 +0.002 C ATOM 18 C LIG 1 -3.603 0.464 -2.885 0.00 0.00 +0.002 C ATOM 19 C LIG 1 -2.267 1.054 -2.461 0.00 0.00 +0.023 C ATOM 20 N LIG 1 -0.239 0.159 -1.335 0.00 0.00 -0.298 NA ATOM 21 H LIG 1 0.018 1.136 -1.178 0.00 0.00 +0.123 HD ENDROOT BRANCH 2 22 ATOM 22 C LIG 1 -1.294 -1.348 1.977 0.00 0.00 -0.004 A ATOM 23 C LIG 1 -1.310 -2.728 1.731 0.00 0.00 +0.145 A ATOM 24 F LIG 1 -1.056 -3.190 0.498 0.00 0.00 -0.204 F ATOM 25 C LIG 1 -1.605 -3.642 2.747 0.00 0.00 +0.076 A ATOM 26 CL LIG 1 -1.613 -5.335 2.428 0.00 0.00 -0.081 Cl ATOM 27 C LIG 1 -1.897 -3.191 4.033 0.00 0.00 +0.023 A ATOM 28 C LIG 1 -1.895 -1.824 4.299 0.00 0.00 +0.002 A ATOM 29 C LIG 1 -1.600 -0.913 3.282 0.00 0.00 +0.007 A ENDBRANCH 2 22 BRANCH 1 31 ATOM 30 O LIG 1 1.807 -0.072 1.559 0.00 0.00 -0.274 OA ATOM 31 C LIG 1 1.514 -0.222 0.378 0.00 0.00 +0.231 C ATOM 32 N LIG 1 2.416 -0.080 -0.659 0.00 0.00 -0.311 N ATOM 33 H LIG 1 2.075 -0.345 -1.580 0.00 0.00 +0.149 HD BRANCH 32 34 ATOM 34 C LIG 1 3.841 0.115 -0.445 0.00 0.00 +0.073 C ATOM 35 C LIG 1 4.475 0.767 -1.673 0.00 0.00 +0.025 C ATOM 36 C LIG 1 5.966 1.064 -1.478 0.00 0.00 +0.033 C ATOM 37 C LIG 1 6.670 0.074 -0.544 0.00 0.00 +0.115 C ATOM 38 C LIG 1 5.991 -1.291 -0.546 0.00 0.00 +0.033 C ATOM 39 C LIG 1 4.525 -1.220 -0.102 0.00 0.00 +0.025 C BRANCH 37 40 ATOM 40 O LIG 1 6.648 0.582 0.788 0.00 0.00 -0.392 OA ATOM 41 H LIG 1 7.180 1.396 0.805 0.00 0.00 +0.210 HD ENDBRANCH 37 40 ENDBRANCH 32 34 ENDBRANCH 1 31 TORSDOF 4