REMARK Name = BDB007375 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.259 0.754 -1.581 0.00 0.00 +0.075 C ATOM 2 C LIG 1 -1.785 0.746 -0.102 0.00 0.00 +0.098 C ATOM 3 C LIG 1 -2.675 -0.075 0.819 0.00 0.00 -0.009 A ATOM 4 C LIG 1 -2.984 0.681 1.952 0.00 0.00 +0.039 A ATOM 5 C LIG 1 -3.750 0.197 2.991 0.00 0.00 +0.043 A ATOM 6 C LIG 1 -4.231 -1.105 2.867 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -3.952 -1.879 1.726 0.00 0.00 +0.020 A ATOM 8 CL LIG 1 -5.193 -1.777 4.126 0.00 0.00 -0.083 Cl ATOM 9 N LIG 1 -2.455 1.954 1.830 0.00 0.00 -0.284 N ATOM 10 H LIG 1 -2.571 2.710 2.489 0.00 0.00 +0.155 HD ATOM 11 C LIG 1 -3.170 -1.363 0.687 0.00 0.00 +0.008 A ATOM 12 C LIG 1 -1.798 2.121 0.618 0.00 0.00 +0.230 C ATOM 13 O LIG 1 -1.288 3.162 0.240 0.00 0.00 -0.274 OA ATOM 14 C LIG 1 -0.292 0.282 -0.148 0.00 0.00 +0.069 C ATOM 15 C LIG 1 -0.091 -0.220 -1.584 0.00 0.00 +0.150 C ATOM 16 N LIG 1 -1.031 0.576 -2.396 0.00 0.00 -0.301 NA ATOM 17 H LIG 1 -0.592 1.488 -2.578 0.00 0.00 +0.123 HD ENDROOT BRANCH 14 18 ATOM 18 C LIG 1 0.194 -0.644 0.961 0.00 0.00 -0.004 A ATOM 19 C LIG 1 0.739 -0.077 2.127 0.00 0.00 +0.145 A ATOM 20 F LIG 1 0.823 1.259 2.222 0.00 0.00 -0.204 F ATOM 21 C LIG 1 1.194 -0.872 3.179 0.00 0.00 +0.076 A ATOM 22 CL LIG 1 1.866 -0.155 4.593 0.00 0.00 -0.081 Cl ATOM 23 C LIG 1 1.111 -2.258 3.088 0.00 0.00 +0.023 A ATOM 24 C LIG 1 0.566 -2.843 1.946 0.00 0.00 +0.002 A ATOM 25 C LIG 1 0.108 -2.044 0.893 0.00 0.00 +0.007 A ENDBRANCH 14 18 BRANCH 15 26 ATOM 26 C LIG 1 1.355 0.048 -2.053 0.00 0.00 +0.231 C ATOM 27 N LIG 1 2.277 -0.893 -1.630 0.00 0.00 -0.311 N ATOM 28 H LIG 1 1.980 -1.584 -0.955 0.00 0.00 +0.149 HD ATOM 29 O LIG 1 1.670 1.040 -2.705 0.00 0.00 -0.274 OA BRANCH 27 30 ATOM 30 C LIG 1 3.711 -0.674 -1.807 0.00 0.00 +0.075 C ATOM 31 C LIG 1 4.213 0.358 -0.787 0.00 0.00 +0.039 C ATOM 32 C LIG 1 5.705 0.211 -0.532 0.00 0.00 +0.111 C ATOM 33 N LIG 1 6.025 -1.141 -0.008 0.00 0.00 -0.173 NA ATOM 34 C LIG 1 5.061 -2.218 -0.330 0.00 0.00 +0.111 C ATOM 35 C LIG 1 4.480 -1.998 -1.722 0.00 0.00 +0.039 C BRANCH 33 36 ATOM 36 S LIG 1 6.798 -1.229 1.524 0.00 0.00 +0.129 S ATOM 37 O LIG 1 7.125 -2.630 1.727 0.00 0.00 -0.150 OA ATOM 38 O LIG 1 7.864 -0.241 1.494 0.00 0.00 -0.150 OA BRANCH 36 39 ATOM 39 C LIG 1 5.475 -0.708 2.740 0.00 0.00 +0.536 C ATOM 40 F LIG 1 4.973 0.524 2.445 0.00 0.00 -0.149 F ATOM 41 F LIG 1 4.415 -1.569 2.720 0.00 0.00 -0.149 F ATOM 42 F LIG 1 5.930 -0.665 4.021 0.00 0.00 -0.149 F ENDBRANCH 36 39 ENDBRANCH 33 36 ENDBRANCH 27 30 ENDBRANCH 15 26 BRANCH 1 43 ATOM 43 C LIG 1 -3.033 1.964 -2.159 0.00 0.00 +0.026 C BRANCH 43 45 ATOM 44 C LIG 1 -5.075 3.250 -2.817 0.00 0.00 +0.010 C ATOM 45 C LIG 1 -4.581 2.029 -2.007 0.00 0.00 -0.036 C ATOM 46 C LIG 1 -5.254 0.771 -2.584 0.00 0.00 +0.010 C ATOM 47 C LIG 1 -5.037 2.221 -0.558 0.00 0.00 +0.010 C ENDBRANCH 43 45 ENDBRANCH 1 43 TORSDOF 7