REMARK Name = BDB043543 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.367 0.286 0.794 0.00 0.00 -0.288 N ATOM 2 C LIG 1 -0.271 -1.195 0.798 0.00 0.00 +0.114 C ATOM 3 C LIG 1 0.812 -1.704 1.799 0.00 0.00 +0.045 C ATOM 4 C LIG 1 2.101 -0.855 1.832 0.00 0.00 +0.026 C ATOM 5 C LIG 1 2.144 0.357 0.880 0.00 0.00 +0.050 C ATOM 6 C LIG 1 2.450 -0.079 -0.567 0.00 0.00 +0.021 C ATOM 7 C LIG 1 0.785 1.067 0.941 0.00 0.00 +0.223 C ATOM 8 O LIG 1 0.712 2.290 1.062 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -1.587 -1.938 1.051 0.00 0.00 -0.024 A ATOM 10 C LIG 1 -2.087 -2.815 0.074 0.00 0.00 +0.045 A ATOM 11 C LIG 1 -3.265 -3.527 0.294 0.00 0.00 +0.142 A ATOM 12 F LIG 1 -3.712 -4.339 -0.675 0.00 0.00 -0.204 F ATOM 13 C LIG 1 -3.959 -3.394 1.491 0.00 0.00 +0.076 A ATOM 14 CL LIG 1 -5.411 -4.275 1.768 0.00 0.00 -0.081 Cl ATOM 15 C LIG 1 -3.472 -2.539 2.479 0.00 0.00 +0.023 A ATOM 16 C LIG 1 -2.293 -1.818 2.261 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 17 ATOM 17 C LIG 1 1.131 -3.189 1.631 0.00 0.00 -0.041 A ATOM 18 C LIG 1 0.768 -4.096 2.643 0.00 0.00 +0.024 A ATOM 19 C LIG 1 1.032 -5.459 2.501 0.00 0.00 +0.041 A ATOM 20 CL LIG 1 0.576 -6.550 3.754 0.00 0.00 -0.084 Cl ATOM 21 C LIG 1 1.660 -5.943 1.358 0.00 0.00 +0.020 A ATOM 22 C LIG 1 2.026 -5.056 0.346 0.00 0.00 +0.002 A ATOM 23 C LIG 1 1.765 -3.689 0.481 0.00 0.00 +0.004 A ENDBRANCH 3 17 BRANCH 1 24 ATOM 24 C LIG 1 -1.663 0.997 0.512 0.00 0.00 +0.101 C BRANCH 24 25 ATOM 25 C LIG 1 -2.155 1.595 1.827 0.00 0.00 +0.011 C ATOM 26 C LIG 1 -3.565 1.316 2.300 0.00 0.00 +0.006 C ATOM 27 C LIG 1 -3.174 2.712 1.927 0.00 0.00 +0.006 C ENDBRANCH 24 25 BRANCH 24 28 ATOM 28 C LIG 1 -1.505 2.035 -0.611 0.00 0.00 +0.189 C BRANCH 28 29 ATOM 29 S LIG 1 -2.848 2.076 -1.799 0.00 0.00 -0.024 S ATOM 30 O LIG 1 -4.103 1.910 -1.085 0.00 0.00 -0.174 OA ATOM 31 O LIG 1 -2.634 3.289 -2.574 0.00 0.00 -0.174 OA BRANCH 29 33 ATOM 32 C LIG 1 -3.191 1.093 -4.342 0.00 0.00 +0.035 C ATOM 33 C LIG 1 -2.667 0.655 -2.962 0.00 0.00 +0.080 C ATOM 34 C LIG 1 -3.523 -0.530 -2.490 0.00 0.00 +0.035 C ATOM 35 C LIG 1 -1.206 0.222 -3.110 0.00 0.00 +0.035 C ENDBRANCH 29 33 ENDBRANCH 28 29 ENDBRANCH 24 28 ENDBRANCH 1 24 BRANCH 5 36 ATOM 36 C LIG 1 3.271 1.315 1.404 0.00 0.00 +0.071 C BRANCH 36 37 ATOM 37 C LIG 1 3.828 2.327 0.428 0.00 0.00 +0.042 A ATOM 38 N LIG 1 4.826 1.893 -0.383 0.00 0.00 -0.259 NA ATOM 39 C LIG 1 5.339 2.773 -1.278 0.00 0.00 +0.126 A ATOM 40 C LIG 1 4.899 4.080 -1.413 0.00 0.00 +0.077 A ATOM 41 C LIG 1 3.876 4.513 -0.570 0.00 0.00 +0.018 A ATOM 42 C LIG 1 3.339 3.630 0.366 0.00 0.00 +0.024 A BRANCH 40 43 ATOM 43 C LIG 1 5.471 5.007 -2.406 0.00 0.00 +0.338 C ATOM 44 O LIG 1 5.115 6.157 -2.597 0.00 0.00 -0.245 OA BRANCH 43 45 ATOM 45 O LIG 1 6.468 4.455 -3.119 0.00 0.00 -0.477 OA ATOM 46 H LIG 1 6.759 5.168 -3.727 0.00 0.00 +0.295 HD ENDBRANCH 43 45 ENDBRANCH 40 43 ENDBRANCH 36 37 ENDBRANCH 5 36 TORSDOF 11