REMARK Name = BDB051750 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.469 -0.825 0.701 0.00 0.00 +0.095 A ATOM 2 C LIG 1 -1.664 -1.492 0.891 0.00 0.00 +0.086 A ATOM 3 S LIG 1 -1.471 -3.172 1.088 0.00 0.00 -0.080 S ATOM 4 C LIG 1 0.204 -3.072 0.776 0.00 0.00 +0.056 A ATOM 5 C LIG 1 0.622 -1.769 0.592 0.00 0.00 +0.005 A ENDROOT BRANCH 5 6 ATOM 6 C LIG 1 2.036 -1.471 0.419 0.00 0.00 -0.016 A ATOM 7 C LIG 1 2.743 -0.816 1.431 0.00 0.00 +0.009 A ATOM 8 C LIG 1 4.095 -0.507 1.256 0.00 0.00 +0.009 A ATOM 9 C LIG 1 4.768 -0.844 0.070 0.00 0.00 -0.018 A ATOM 10 C LIG 1 4.044 -1.506 -0.936 0.00 0.00 +0.009 A ATOM 11 C LIG 1 2.691 -1.817 -0.765 0.00 0.00 +0.009 A BRANCH 9 12 ATOM 12 C LIG 1 6.189 -0.508 -0.117 0.00 0.00 -0.018 A ATOM 13 C LIG 1 6.647 0.811 0.048 0.00 0.00 +0.010 A ATOM 14 C LIG 1 7.996 1.133 -0.129 0.00 0.00 +0.020 A ATOM 15 C LIG 1 8.905 0.137 -0.474 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 10.565 0.531 -0.692 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 8.477 -1.177 -0.643 0.00 0.00 +0.020 A ATOM 18 C LIG 1 7.127 -1.495 -0.466 0.00 0.00 +0.010 A ENDBRANCH 9 12 ENDBRANCH 5 6 BRANCH 2 19 ATOM 19 N LIG 1 -2.986 -1.107 0.973 0.00 0.00 -0.279 N ATOM 20 H LIG 1 -3.629 -1.837 1.245 0.00 0.00 +0.155 HD ATOM 21 C LIG 1 -3.483 -0.001 0.317 0.00 0.00 +0.222 C ATOM 22 O LIG 1 -2.838 0.706 -0.456 0.00 0.00 -0.275 OA BRANCH 21 23 ATOM 23 C LIG 1 -4.911 0.381 0.690 0.00 0.00 +0.096 C ATOM 24 C LIG 1 -5.826 0.869 -0.480 0.00 0.00 +0.117 C ATOM 25 C LIG 1 -7.149 0.101 -0.225 0.00 0.00 +0.026 C ATOM 26 C LIG 1 -7.177 0.080 1.309 0.00 0.00 +0.016 C ATOM 27 C LIG 1 -6.941 -1.380 -0.444 0.00 0.00 -0.027 C ATOM 28 C LIG 1 -6.134 -1.821 0.531 0.00 0.00 -0.027 C ATOM 29 C LIG 1 -5.822 -0.640 1.420 0.00 0.00 +0.025 C BRANCH 24 30 ATOM 30 C LIG 1 -5.338 0.732 -1.902 0.00 0.00 +0.309 C ATOM 31 O LIG 1 -5.489 1.576 -2.774 0.00 0.00 -0.251 OA BRANCH 30 32 ATOM 32 O LIG 1 -4.759 -0.444 -2.198 0.00 0.00 -0.480 OA ATOM 33 H LIG 1 -4.445 -0.322 -3.119 0.00 0.00 +0.295 HD ENDBRANCH 30 32 ENDBRANCH 24 30 ENDBRANCH 21 23 ENDBRANCH 2 19 BRANCH 1 34 ATOM 34 C LIG 1 -0.330 0.625 0.682 0.00 0.00 +0.342 C ATOM 35 O LIG 1 -0.806 1.352 1.548 0.00 0.00 -0.245 OA BRANCH 34 36 ATOM 36 O LIG 1 0.433 1.051 -0.365 0.00 0.00 -0.458 OA BRANCH 36 38 ATOM 37 C LIG 1 1.806 2.897 0.375 0.00 0.00 +0.052 C ATOM 38 C LIG 1 0.616 2.471 -0.477 0.00 0.00 +0.171 C ATOM 39 C LIG 1 0.871 2.775 -1.948 0.00 0.00 +0.052 C ENDBRANCH 36 38 ENDBRANCH 34 36 ENDBRANCH 1 34 TORSDOF 9