REMARK Name = BDB004534 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.019 -1.024 0.675 0.00 0.00 +0.150 C ATOM 2 C LIG 1 -0.664 0.327 0.300 0.00 0.00 +0.069 C ATOM 3 C LIG 1 -2.141 -0.033 -0.074 0.00 0.00 +0.101 C ATOM 4 C LIG 1 -2.371 0.330 -1.547 0.00 0.00 -0.009 A ATOM 5 C LIG 1 -3.380 1.285 -1.643 0.00 0.00 +0.039 A ATOM 6 C LIG 1 -3.796 1.817 -2.845 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -3.157 1.356 -3.996 0.00 0.00 +0.043 A ATOM 8 C LIG 1 -2.136 0.393 -3.927 0.00 0.00 +0.020 A ATOM 9 CL LIG 1 -3.629 1.977 -5.532 0.00 0.00 -0.083 Cl ATOM 10 N LIG 1 -3.868 1.587 -0.386 0.00 0.00 -0.284 N ATOM 11 H LIG 1 -4.604 2.248 -0.183 0.00 0.00 +0.155 HD ATOM 12 C LIG 1 -1.734 -0.128 -2.693 0.00 0.00 +0.008 A ATOM 13 C LIG 1 -3.224 0.860 0.605 0.00 0.00 +0.230 C ATOM 14 O LIG 1 -3.484 0.951 1.794 0.00 0.00 -0.274 OA ATOM 15 C LIG 1 -2.298 -1.557 0.272 0.00 0.00 +0.038 C ATOM 16 C LIG 1 -3.271 -2.325 -0.668 0.00 0.00 +0.023 C ATOM 17 C LIG 1 -3.897 -3.598 -0.079 0.00 0.00 +0.002 C ATOM 18 C LIG 1 -3.017 -4.280 0.954 0.00 0.00 +0.000 C ATOM 19 C LIG 1 -2.661 -3.344 2.107 0.00 0.00 +0.002 C ATOM 20 C LIG 1 -2.725 -1.856 1.733 0.00 0.00 +0.023 C ATOM 21 N LIG 1 -0.913 -2.021 0.049 0.00 0.00 -0.298 NA ATOM 22 H LIG 1 -0.714 -2.955 0.400 0.00 0.00 +0.123 HD ENDROOT BRANCH 2 23 ATOM 23 C LIG 1 -0.465 1.474 1.279 0.00 0.00 -0.004 A ATOM 24 C LIG 1 -0.321 2.778 0.772 0.00 0.00 +0.145 A ATOM 25 F LIG 1 -0.355 2.964 -0.557 0.00 0.00 -0.204 F ATOM 26 C LIG 1 -0.138 3.874 1.616 0.00 0.00 +0.076 A ATOM 27 CL LIG 1 0.046 5.458 0.969 0.00 0.00 -0.081 Cl ATOM 28 C LIG 1 -0.100 3.688 2.994 0.00 0.00 +0.023 A ATOM 29 C LIG 1 -0.254 2.406 3.520 0.00 0.00 +0.002 A ATOM 30 C LIG 1 -0.438 1.309 2.672 0.00 0.00 +0.007 A ENDBRANCH 2 23 BRANCH 1 32 ATOM 31 O LIG 1 1.769 -2.092 -0.617 0.00 0.00 -0.274 OA ATOM 32 C LIG 1 1.420 -1.180 0.130 0.00 0.00 +0.231 C ATOM 33 N LIG 1 2.313 -0.234 0.603 0.00 0.00 -0.311 N ATOM 34 H LIG 1 1.954 0.572 1.097 0.00 0.00 +0.149 HD BRANCH 33 35 ATOM 35 C LIG 1 3.673 -0.152 0.092 0.00 0.00 +0.073 C ATOM 36 C LIG 1 3.701 0.598 -1.248 0.00 0.00 +0.025 C ATOM 37 C LIG 1 5.124 0.761 -1.772 0.00 0.00 +0.033 C ATOM 38 C LIG 1 6.031 1.428 -0.740 0.00 0.00 +0.115 C ATOM 39 C LIG 1 6.006 0.685 0.595 0.00 0.00 +0.033 C ATOM 40 C LIG 1 4.584 0.527 1.122 0.00 0.00 +0.025 C BRANCH 38 41 ATOM 41 O LIG 1 7.365 1.477 -1.231 0.00 0.00 -0.392 OA ATOM 42 H LIG 1 7.656 0.567 -1.413 0.00 0.00 +0.210 HD ENDBRANCH 38 41 ENDBRANCH 33 35 ENDBRANCH 1 32 TORSDOF 4