REMARK Name = BDB046310 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.050 -0.506 -0.363 0.00 0.00 +0.132 C ENDROOT BRANCH 1 2 ATOM 2 O LIG 1 -0.934 -1.546 -0.786 0.00 0.00 -0.390 OA ATOM 3 H LIG 1 -1.302 -1.228 -1.638 0.00 0.00 +0.210 HD ENDBRANCH 1 2 BRANCH 1 4 ATOM 4 C LIG 1 -0.626 0.857 -0.851 0.00 0.00 +0.080 C BRANCH 4 5 ATOM 5 N LIG 1 -1.056 0.752 -2.256 0.00 0.00 -0.325 NA ATOM 6 H LIG 1 -0.242 0.600 -2.854 0.00 0.00 +0.119 HD ATOM 7 H LIG 1 -1.452 1.644 -2.557 0.00 0.00 +0.119 HD ENDBRANCH 4 5 BRANCH 4 8 ATOM 8 C LIG 1 -1.757 1.409 0.055 0.00 0.00 +0.025 C BRANCH 8 9 ATOM 9 C LIG 1 -2.963 0.497 0.438 0.00 0.00 -0.003 C BRANCH 9 10 ATOM 10 C LIG 1 -3.685 1.123 1.685 0.00 0.00 -0.014 C ATOM 11 C LIG 1 -4.503 2.380 1.376 0.00 0.00 +0.007 C ATOM 12 C LIG 1 -4.544 0.120 2.462 0.00 0.00 +0.007 C ENDBRANCH 9 10 BRANCH 9 13 ATOM 13 C LIG 1 -3.883 0.244 -0.783 0.00 0.00 +0.039 C BRANCH 13 18 ATOM 14 C LIG 1 -7.287 -1.480 -0.545 0.00 0.00 +0.162 A ATOM 15 C LIG 1 -6.906 -2.817 -0.317 0.00 0.00 +0.162 A ATOM 16 C LIG 1 -5.548 -3.144 -0.243 0.00 0.00 +0.049 A ATOM 17 C LIG 1 -4.573 -2.155 -0.391 0.00 0.00 +0.007 A ATOM 18 C LIG 1 -4.938 -0.824 -0.612 0.00 0.00 -0.043 A ATOM 19 C LIG 1 -6.300 -0.499 -0.704 0.00 0.00 +0.053 A BRANCH 15 20 ATOM 20 O LIG 1 -7.930 -3.721 -0.173 0.00 0.00 -0.491 OA ATOM 21 C LIG 1 -7.580 -5.084 0.019 0.00 0.00 +0.277 C ENDBRANCH 15 20 BRANCH 14 22 ATOM 22 O LIG 1 -8.639 -1.242 -0.593 0.00 0.00 -0.488 OA BRANCH 22 23 ATOM 23 C LIG 1 -9.111 0.103 -0.679 0.00 0.00 +0.231 C BRANCH 23 24 ATOM 24 C LIG 1 -9.124 0.765 0.698 0.00 0.00 +0.069 C BRANCH 24 25 ATOM 25 C LIG 1 -9.676 2.181 0.642 0.00 0.00 +0.163 C BRANCH 25 27 ATOM 26 C LIG 1 -9.271 4.332 -0.231 0.00 0.00 +0.193 C ATOM 27 O LIG 1 -8.811 2.989 -0.156 0.00 0.00 -0.383 OA ENDBRANCH 25 27 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 14 22 ENDBRANCH 13 18 ENDBRANCH 9 13 ENDBRANCH 8 9 ENDBRANCH 4 8 ENDBRANCH 1 4 BRANCH 1 28 ATOM 28 C LIG 1 1.348 -0.780 -0.944 0.00 0.00 +0.046 C BRANCH 28 29 ATOM 29 C LIG 1 2.122 -1.926 -0.242 0.00 0.00 +0.080 C BRANCH 29 30 ATOM 30 C LIG 1 3.580 -1.859 -0.719 0.00 0.00 +0.216 C ATOM 31 N LIG 1 4.311 -0.855 -0.111 0.00 0.00 -0.315 N ATOM 32 H LIG 1 3.893 -0.324 0.641 0.00 0.00 +0.149 HD ATOM 33 O LIG 1 4.050 -2.578 -1.593 0.00 0.00 -0.276 OA BRANCH 31 34 ATOM 34 C LIG 1 5.707 -0.608 -0.423 0.00 0.00 +0.110 C BRANCH 34 35 ATOM 35 C LIG 1 5.935 0.617 -1.347 0.00 0.00 -0.015 C ATOM 36 C LIG 1 5.426 1.901 -0.663 0.00 0.00 +0.013 C ATOM 37 C LIG 1 5.162 0.442 -2.672 0.00 0.00 +0.013 C BRANCH 35 38 ATOM 38 C LIG 1 7.446 0.740 -1.715 0.00 0.00 +0.043 C BRANCH 38 39 ATOM 39 C LIG 1 8.415 0.927 -0.570 0.00 0.00 -0.046 A ATOM 40 C LIG 1 8.733 2.212 -0.106 0.00 0.00 +0.012 A ATOM 41 C LIG 1 9.629 2.404 0.960 0.00 0.00 -0.018 A ATOM 42 C LIG 1 10.226 1.280 1.572 0.00 0.00 -0.018 A ATOM 43 C LIG 1 11.121 1.470 2.637 0.00 0.00 +0.008 A ATOM 44 C LIG 1 11.424 2.754 3.094 0.00 0.00 +0.001 A ATOM 45 C LIG 1 10.837 3.863 2.490 0.00 0.00 +0.001 A ATOM 46 C LIG 1 9.915 -0.004 1.098 0.00 0.00 +0.009 A ATOM 47 C LIG 1 9.945 3.689 1.430 0.00 0.00 +0.008 A ATOM 48 C LIG 1 9.022 -0.177 0.038 0.00 0.00 +0.004 A ENDBRANCH 38 39 ENDBRANCH 35 38 ENDBRANCH 34 35 ENDBRANCH 31 34 ENDBRANCH 29 30 BRANCH 29 49 ATOM 49 C LIG 1 1.493 -3.340 -0.368 0.00 0.00 -0.005 C ATOM 50 C LIG 1 2.304 -4.389 0.404 0.00 0.00 +0.008 C ATOM 51 C LIG 1 1.244 -3.820 -1.800 0.00 0.00 +0.008 C ENDBRANCH 29 49 ENDBRANCH 28 29 ENDBRANCH 1 28 TORSDOF 22