REMARK Name = BDB037441 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.084 -0.177 -2.428 0.00 0.00 +0.086 A ATOM 2 C LIG 1 -1.197 -0.508 -1.615 0.00 0.00 +0.027 A ATOM 3 C LIG 1 -1.976 0.256 -0.596 0.00 0.00 +0.083 C ATOM 4 C LIG 1 -3.007 -0.673 0.085 0.00 0.00 +0.172 C ATOM 5 C LIG 1 -3.711 -1.570 -0.965 0.00 0.00 +0.242 C ATOM 6 N LIG 1 -2.881 -2.300 -1.839 0.00 0.00 -0.254 N ATOM 7 O LIG 1 -4.943 -1.669 -0.971 0.00 0.00 -0.273 OA ATOM 8 C LIG 1 -1.613 -1.743 -2.078 0.00 0.00 +0.135 A ATOM 9 N LIG 1 -0.565 -2.218 -2.864 0.00 0.00 -0.218 N ATOM 10 N LIG 1 0.230 -1.188 -3.254 0.00 0.00 -0.168 NA ENDROOT BRANCH 3 11 ATOM 11 C LIG 1 -0.975 0.849 0.384 0.00 0.00 -0.037 A ATOM 12 C LIG 1 -0.971 2.242 0.597 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -0.077 2.822 1.498 0.00 0.00 +0.038 A ATOM 14 C LIG 1 0.811 2.017 2.198 0.00 0.00 +0.123 A ATOM 15 F LIG 1 1.671 2.577 3.058 0.00 0.00 -0.205 F ATOM 16 C LIG 1 0.822 0.641 2.016 0.00 0.00 +0.038 A ATOM 17 C LIG 1 -0.071 0.057 1.116 0.00 0.00 +0.007 A ENDBRANCH 3 11 BRANCH 9 18 ATOM 18 C LIG 1 -0.163 -3.549 -3.163 0.00 0.00 +0.067 A ATOM 19 C LIG 1 -0.579 -4.623 -2.367 0.00 0.00 +0.028 A ATOM 20 C LIG 1 -0.136 -5.917 -2.652 0.00 0.00 +0.002 A ATOM 21 C LIG 1 0.736 -6.143 -3.715 0.00 0.00 +0.000 A ATOM 22 C LIG 1 1.170 -5.076 -4.497 0.00 0.00 +0.002 A ATOM 23 C LIG 1 0.733 -3.781 -4.217 0.00 0.00 +0.028 A ENDBRANCH 9 18 BRANCH 4 24 ATOM 24 N LIG 1 -4.054 0.080 0.792 0.00 0.00 -0.299 N ATOM 25 H LIG 1 -4.982 0.015 0.383 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 -3.950 0.368 2.134 0.00 0.00 +0.245 C ATOM 27 O LIG 1 -2.986 0.042 2.813 0.00 0.00 -0.270 OA BRANCH 26 28 ATOM 28 C LIG 1 -5.092 1.101 2.755 0.00 0.00 +0.037 A ATOM 29 C LIG 1 -6.008 1.845 1.998 0.00 0.00 +0.025 A ATOM 30 C LIG 1 -7.045 2.559 2.628 0.00 0.00 +0.056 A ATOM 31 C LIG 1 -7.156 2.508 4.025 0.00 0.00 +0.012 A ATOM 32 C LIG 1 -6.242 1.777 4.783 0.00 0.00 +0.001 A ATOM 33 C LIG 1 -5.211 1.082 4.150 0.00 0.00 +0.013 A BRANCH 30 34 ATOM 34 C LIG 1 -8.024 3.354 1.801 0.00 0.00 +0.417 C ATOM 35 F LIG 1 -7.411 4.109 0.845 0.00 0.00 -0.166 F ATOM 36 F LIG 1 -8.906 2.555 1.139 0.00 0.00 -0.166 F ATOM 37 F LIG 1 -8.779 4.222 2.534 0.00 0.00 -0.166 F ENDBRANCH 30 34 ENDBRANCH 26 28 ENDBRANCH 4 24 BRANCH 6 38 ATOM 38 C LIG 1 -3.550 -3.206 -2.784 0.00 0.00 +0.112 C ATOM 39 C LIG 1 -4.161 -4.434 -2.116 0.00 0.00 +0.025 C ENDBRANCH 6 38 BRANCH 1 40 ATOM 40 C LIG 1 0.742 1.073 -2.468 0.00 0.00 +0.162 C BRANCH 40 42 ATOM 41 C LIG 1 2.783 1.549 -1.163 0.00 0.00 +0.241 C ATOM 42 N LIG 1 2.054 0.726 -1.972 0.00 0.00 -0.306 N ATOM 43 H LIG 1 2.439 -0.147 -2.307 0.00 0.00 +0.149 HD ATOM 44 O LIG 1 2.464 2.702 -0.890 0.00 0.00 -0.271 OA BRANCH 41 46 ATOM 45 C LIG 1 4.143 -0.353 -0.388 0.00 0.00 +0.019 C ATOM 46 C LIG 1 4.066 0.962 -0.664 0.00 0.00 +0.021 C BRANCH 46 47 ATOM 47 C LIG 1 5.169 1.983 -0.471 0.00 0.00 +0.124 C BRANCH 47 48 ATOM 48 N LIG 1 6.409 1.444 0.120 0.00 0.00 -0.297 NA ATOM 49 C LIG 1 7.425 2.533 0.268 0.00 0.00 +0.097 C ATOM 50 C LIG 1 7.622 2.054 1.676 0.00 0.00 +0.043 C ATOM 51 C LIG 1 8.844 1.277 2.038 0.00 0.00 +0.171 C ATOM 52 O LIG 1 9.169 2.259 3.070 0.00 0.00 -0.378 OA ATOM 53 C LIG 1 7.952 3.008 2.767 0.00 0.00 +0.171 C ATOM 54 C LIG 1 6.294 1.366 1.616 0.00 0.00 +0.097 C ENDBRANCH 47 48 ENDBRANCH 46 47 ENDBRANCH 41 46 ENDBRANCH 40 42 ENDBRANCH 1 40 TORSDOF 11