REMARK Name = BDB026578 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.082 2.621 -1.961 0.00 0.00 -0.006 A ATOM 2 C LIG 1 -2.102 1.224 -2.038 0.00 0.00 +0.055 A ATOM 3 C LIG 1 -3.112 0.493 -1.399 0.00 0.00 +0.126 A ATOM 4 C LIG 1 -4.104 1.131 -0.642 0.00 0.00 +0.011 A ATOM 5 C LIG 1 -4.051 2.529 -0.534 0.00 0.00 +0.009 A ATOM 6 C LIG 1 -3.062 3.264 -1.197 0.00 0.00 +0.009 A ENDROOT BRANCH 1 9 ATOM 7 C LIG 1 -2.506 5.005 -4.101 0.00 0.00 +0.067 C ATOM 8 C LIG 1 -1.227 4.439 -3.594 0.00 0.00 +0.053 A ATOM 9 C LIG 1 -1.074 3.403 -2.680 0.00 0.00 +0.042 A ATOM 10 S LIG 1 0.603 3.095 -2.446 0.00 0.00 -0.075 S ATOM 11 C LIG 1 0.978 4.330 -3.565 0.00 0.00 +0.156 A ATOM 12 N LIG 1 -0.042 4.974 -4.084 0.00 0.00 -0.252 NA ENDBRANCH 1 9 BRANCH 4 13 ATOM 13 C LIG 1 -5.153 0.320 0.084 0.00 0.00 +0.143 C BRANCH 13 14 ATOM 14 N LIG 1 -6.422 1.001 0.236 0.00 0.00 -0.310 N ATOM 15 H LIG 1 -6.859 0.949 1.160 0.00 0.00 +0.149 HD ATOM 16 C LIG 1 -7.319 1.086 -0.811 0.00 0.00 +0.234 C ATOM 17 O LIG 1 -7.087 0.666 -1.943 0.00 0.00 -0.274 OA BRANCH 16 18 ATOM 18 C LIG 1 -8.685 1.676 -0.394 0.00 0.00 +0.164 C ATOM 19 N LIG 1 -9.563 0.602 0.084 0.00 0.00 -0.286 N ATOM 20 C LIG 1 -9.403 0.063 1.345 0.00 0.00 +0.237 C ATOM 21 O LIG 1 -8.400 0.367 2.006 0.00 0.00 -0.274 OA ATOM 22 C LIG 1 -10.592 0.301 -0.900 0.00 0.00 +0.140 C ATOM 23 C LIG 1 -10.183 1.066 -2.161 0.00 0.00 +0.134 C ATOM 24 C LIG 1 -9.429 2.265 -1.591 0.00 0.00 +0.065 C BRANCH 23 25 ATOM 25 O LIG 1 -11.304 1.504 -2.912 0.00 0.00 -0.390 OA ATOM 26 H LIG 1 -11.616 0.747 -3.437 0.00 0.00 +0.210 HD ENDBRANCH 23 25 BRANCH 20 27 ATOM 27 C LIG 1 -10.377 -1.064 1.823 0.00 0.00 +0.165 C BRANCH 27 28 ATOM 28 N LIG 1 -11.797 -0.743 1.648 0.00 0.00 -0.281 N ATOM 29 C LIG 1 -12.413 0.387 2.165 0.00 0.00 +0.248 C ATOM 30 O LIG 1 -11.899 1.355 2.688 0.00 0.00 -0.270 OA ATOM 31 C LIG 1 -13.853 0.227 1.940 0.00 0.00 +0.042 A ATOM 32 C LIG 1 -14.061 -1.007 1.328 0.00 0.00 -0.018 A ATOM 33 C LIG 1 -15.343 -1.416 1.005 0.00 0.00 +0.006 A ATOM 34 C LIG 1 -16.407 -0.557 1.304 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -16.182 0.688 1.919 0.00 0.00 +0.001 A ATOM 36 C LIG 1 -14.887 1.092 2.247 0.00 0.00 +0.013 A ATOM 37 C LIG 1 -12.760 -1.707 1.134 0.00 0.00 +0.144 C ENDBRANCH 27 28 BRANCH 27 38 ATOM 38 C LIG 1 -9.995 -1.601 3.236 0.00 0.00 +0.012 C ATOM 39 C LIG 1 -10.293 -0.642 4.391 0.00 0.00 +0.009 C ATOM 40 C LIG 1 -10.627 -2.965 3.531 0.00 0.00 +0.009 C ENDBRANCH 27 38 ENDBRANCH 20 27 ENDBRANCH 16 18 ENDBRANCH 13 14 ENDBRANCH 4 13 BRANCH 3 41 ATOM 41 O LIG 1 -3.087 -0.876 -1.450 0.00 0.00 -0.489 OA BRANCH 41 42 ATOM 42 C LIG 1 -3.403 -1.370 -2.763 0.00 0.00 +0.257 C BRANCH 42 43 ATOM 43 C LIG 1 -2.431 -2.497 -3.102 0.00 0.00 +0.201 C BRANCH 43 44 ATOM 44 O LIG 1 -1.151 -1.936 -3.407 0.00 0.00 -0.374 OA BRANCH 44 45 ATOM 45 C LIG 1 -0.128 -2.931 -3.466 0.00 0.00 +0.188 C BRANCH 45 46 ATOM 46 C LIG 1 1.221 -2.278 -3.786 0.00 0.00 +0.188 C BRANCH 46 47 ATOM 47 O LIG 1 1.631 -1.252 -2.879 0.00 0.00 -0.375 OA BRANCH 47 48 ATOM 48 C LIG 1 1.708 -1.659 -1.514 0.00 0.00 +0.188 C BRANCH 48 49 ATOM 49 C LIG 1 2.446 -0.587 -0.706 0.00 0.00 +0.188 C BRANCH 49 50 ATOM 50 O LIG 1 3.867 -0.671 -0.894 0.00 0.00 -0.374 OA BRANCH 50 51 ATOM 51 C LIG 1 4.514 -1.560 0.014 0.00 0.00 +0.201 C BRANCH 51 52 ATOM 52 C LIG 1 4.877 -0.846 1.316 0.00 0.00 +0.257 C BRANCH 52 53 ATOM 53 O LIG 1 5.456 -1.759 2.248 0.00 0.00 -0.488 OA BRANCH 53 54 ATOM 54 C LIG 1 6.812 -1.818 2.354 0.00 0.00 +0.139 A ATOM 55 C LIG 1 7.758 -1.250 1.507 0.00 0.00 +0.157 A ATOM 56 N LIG 1 9.101 -1.344 1.689 0.00 0.00 -0.247 NA ATOM 57 C LIG 1 9.515 -2.061 2.773 0.00 0.00 +0.126 A ATOM 58 C LIG 1 8.650 -2.682 3.661 0.00 0.00 +0.036 A ATOM 59 C LIG 1 7.281 -2.554 3.442 0.00 0.00 +0.049 A BRANCH 57 60 ATOM 60 C LIG 1 10.998 -2.145 2.992 0.00 0.00 +0.267 C ATOM 61 N LIG 1 11.723 -1.405 2.077 0.00 0.00 -0.280 N ATOM 62 H LIG 1 11.147 -0.925 1.387 0.00 0.00 +0.155 HD ATOM 63 O LIG 1 11.441 -2.815 3.918 0.00 0.00 -0.268 OA BRANCH 61 64 ATOM 64 C LIG 1 13.118 -1.218 2.014 0.00 0.00 +0.036 A ATOM 65 C LIG 1 13.599 -0.375 0.996 0.00 0.00 +0.055 A ATOM 66 C LIG 1 14.979 -0.140 0.911 0.00 0.00 +0.112 A ATOM 67 C LIG 1 15.820 -0.750 1.823 0.00 0.00 +0.156 A ATOM 68 O LIG 1 17.096 -0.363 1.545 0.00 0.00 -0.434 OA ATOM 69 C LIG 1 16.962 0.473 0.458 0.00 0.00 +0.249 A ATOM 70 C LIG 1 15.400 -1.597 2.836 0.00 0.00 +0.050 A ATOM 71 N LIG 1 15.713 0.633 0.048 0.00 0.00 -0.208 NA ATOM 72 C LIG 1 14.016 -1.818 2.910 0.00 0.00 +0.027 A BRANCH 69 73 ATOM 73 C LIG 1 18.147 1.090 -0.121 0.00 0.00 +0.146 A ATOM 74 N LIG 1 18.026 1.855 -1.167 0.00 0.00 -0.164 NA ATOM 75 N LIG 1 19.164 2.430 -1.700 0.00 0.00 -0.232 N ATOM 76 C LIG 1 18.952 3.260 -2.872 0.00 0.00 +0.176 C ATOM 77 C LIG 1 20.444 2.241 -1.196 0.00 0.00 +0.267 A ATOM 78 O LIG 1 21.474 2.728 -1.654 0.00 0.00 -0.266 OA ATOM 79 C LIG 1 20.539 1.375 -0.005 0.00 0.00 +0.074 A ATOM 80 C LIG 1 19.453 0.812 0.527 0.00 0.00 +0.040 A ENDBRANCH 69 73 ENDBRANCH 61 64 ENDBRANCH 57 60 ENDBRANCH 53 54 ENDBRANCH 52 53 ENDBRANCH 51 52 ENDBRANCH 50 51 ENDBRANCH 49 50 ENDBRANCH 48 49 ENDBRANCH 47 48 ENDBRANCH 46 47 ENDBRANCH 45 46 ENDBRANCH 44 45 ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 3 41 TORSDOF 25