REMARK Name = BDB043845 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.423 1.213 -1.271 0.00 0.00 -0.270 N ATOM 2 C LIG 1 1.042 0.019 -0.856 0.00 0.00 +0.216 A ATOM 3 C LIG 1 2.099 -0.549 -1.478 0.00 0.00 +0.084 A ATOM 4 N LIG 1 2.774 0.156 -2.451 0.00 0.00 -0.320 N ATOM 5 H LIG 1 3.217 -0.345 -3.210 0.00 0.00 +0.169 HD ATOM 6 C LIG 1 3.191 1.449 -2.305 0.00 0.00 +0.270 A ATOM 7 O LIG 1 3.579 2.184 -3.204 0.00 0.00 -0.266 OA ATOM 8 C LIG 1 3.659 2.022 -0.890 0.00 0.00 +0.096 A ATOM 9 C LIG 1 2.892 2.671 0.001 0.00 0.00 +0.033 A ATOM 10 C LIG 1 1.579 2.895 0.119 0.00 0.00 +0.067 A ATOM 11 C LIG 1 0.502 2.362 -0.483 0.00 0.00 +0.196 A ENDROOT BRANCH 11 12 ATOM 12 O LIG 1 -0.730 2.969 -0.242 0.00 0.00 -0.493 OA ATOM 13 H LIG 1 -0.563 3.818 0.206 0.00 0.00 +0.294 HD ENDBRANCH 11 12 BRANCH 8 14 ATOM 14 N LIG 1 5.050 1.935 -0.646 0.00 0.00 -0.292 N ATOM 15 H LIG 1 5.509 1.850 -1.556 0.00 0.00 +0.151 HD BRANCH 14 16 ATOM 16 C LIG 1 5.557 0.814 0.095 0.00 0.00 +0.345 C BRANCH 16 17 ATOM 17 O LIG 1 5.763 -0.220 -0.837 0.00 0.00 -0.352 OA ATOM 18 H LIG 1 6.133 -0.940 -0.301 0.00 0.00 +0.214 HD ENDBRANCH 16 17 BRANCH 16 19 ATOM 19 O LIG 1 6.815 1.122 0.651 0.00 0.00 -0.331 OA BRANCH 19 20 ATOM 20 C LIG 1 6.726 2.151 1.632 0.00 0.00 +0.200 C BRANCH 20 21 ATOM 21 C LIG 1 7.993 2.233 2.453 0.00 0.00 -0.022 A ATOM 22 C LIG 1 9.204 1.681 2.011 0.00 0.00 +0.006 A ATOM 23 C LIG 1 10.365 1.806 2.778 0.00 0.00 +0.000 A ATOM 24 C LIG 1 10.331 2.490 3.991 0.00 0.00 +0.000 A ATOM 25 C LIG 1 9.138 3.055 4.439 0.00 0.00 +0.000 A ATOM 26 C LIG 1 7.977 2.932 3.673 0.00 0.00 +0.006 A ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 16 19 ENDBRANCH 14 16 ENDBRANCH 8 14 BRANCH 2 27 ATOM 27 O LIG 1 0.470 -0.641 0.206 0.00 0.00 -0.492 OA ATOM 28 H LIG 1 -0.261 -0.083 0.551 0.00 0.00 +0.294 HD ENDBRANCH 2 27 BRANCH 3 29 ATOM 29 C LIG 1 2.568 -1.963 -1.204 0.00 0.00 +0.093 C BRANCH 29 30 ATOM 30 C LIG 1 2.732 -2.809 -2.450 0.00 0.00 -0.041 A ATOM 31 C LIG 1 1.607 -3.215 -3.180 0.00 0.00 +0.004 A ATOM 32 C LIG 1 1.752 -3.968 -4.345 0.00 0.00 +0.000 A ATOM 33 C LIG 1 3.020 -4.337 -4.785 0.00 0.00 +0.000 A ATOM 34 C LIG 1 4.147 -3.941 -4.066 0.00 0.00 +0.000 A ATOM 35 C LIG 1 4.006 -3.179 -2.906 0.00 0.00 +0.004 A ENDBRANCH 29 30 ENDBRANCH 3 29 BRANCH 1 36 ATOM 36 C LIG 1 -0.689 1.115 -2.294 0.00 0.00 +0.179 C BRANCH 36 39 ATOM 37 N LIG 1 -2.661 1.105 -0.826 0.00 0.00 -0.302 N ATOM 38 H LIG 1 -2.128 1.888 -0.447 0.00 0.00 +0.150 HD ATOM 39 C LIG 1 -1.906 0.348 -1.705 0.00 0.00 +0.237 C ATOM 40 O LIG 1 -2.196 -0.806 -2.015 0.00 0.00 -0.274 OA BRANCH 37 41 ATOM 41 C LIG 1 -3.654 0.541 0.103 0.00 0.00 +0.163 C BRANCH 41 44 ATOM 42 N LIG 1 -3.676 -0.253 2.453 0.00 0.00 -0.314 N ATOM 43 H LIG 1 -4.686 -0.254 2.362 0.00 0.00 +0.149 HD ATOM 44 C LIG 1 -2.893 0.114 1.382 0.00 0.00 +0.234 C ATOM 45 O LIG 1 -1.664 0.173 1.465 0.00 0.00 -0.274 OA BRANCH 42 46 ATOM 46 C LIG 1 -3.120 -0.644 3.728 0.00 0.00 +0.104 C BRANCH 46 47 ATOM 47 C LIG 1 -2.566 0.522 4.554 0.00 0.00 +0.022 C BRANCH 47 49 ATOM 48 C LIG 1 -4.776 1.002 5.754 0.00 0.00 +0.007 C ATOM 49 C LIG 1 -3.568 1.595 5.027 0.00 0.00 -0.016 C ATOM 50 C LIG 1 -4.024 2.529 3.905 0.00 0.00 +0.007 C ENDBRANCH 47 49 ENDBRANCH 46 47 ENDBRANCH 42 46 ENDBRANCH 41 44 BRANCH 41 51 ATOM 51 C LIG 1 -4.537 -0.566 -0.497 0.00 0.00 +0.069 C BRANCH 51 52 ATOM 52 C LIG 1 -5.868 -0.729 0.184 0.00 0.00 -0.020 A ATOM 53 C LIG 1 -6.290 -1.835 0.994 0.00 0.00 +0.003 A ATOM 54 C LIG 1 -7.593 -1.571 1.414 0.00 0.00 +0.047 A ATOM 55 C LIG 1 -8.317 -2.448 2.230 0.00 0.00 +0.026 A ATOM 56 C LIG 1 -7.688 -3.629 2.633 0.00 0.00 +0.002 A ATOM 57 C LIG 1 -6.387 -3.921 2.232 0.00 0.00 +0.001 A ATOM 58 N LIG 1 -7.960 -0.364 0.867 0.00 0.00 -0.360 N ATOM 59 H LIG 1 -8.868 0.066 0.985 0.00 0.00 +0.165 HD ATOM 60 C LIG 1 -5.678 -3.033 1.415 0.00 0.00 +0.010 A ATOM 61 C LIG 1 -6.931 0.153 0.127 0.00 0.00 +0.087 A ENDBRANCH 51 52 ENDBRANCH 41 51 ENDBRANCH 37 41 ENDBRANCH 36 39 BRANCH 36 62 ATOM 62 C LIG 1 -0.232 0.469 -3.614 0.00 0.00 +0.035 C BRANCH 62 63 ATOM 63 C LIG 1 -1.252 0.690 -4.744 0.00 0.00 +0.004 C BRANCH 63 64 ATOM 64 C LIG 1 -1.133 -0.341 -5.873 0.00 0.00 +0.015 C BRANCH 64 65 ATOM 65 C LIG 1 -2.084 -1.532 -5.724 0.00 0.00 +0.077 C BRANCH 65 66 ATOM 66 N LIG 1 -1.754 -2.390 -4.594 0.00 0.00 -0.330 NA ATOM 67 H LIG 1 -1.918 -1.888 -3.711 0.00 0.00 +0.118 HD ATOM 68 H LIG 1 -2.398 -3.180 -4.567 0.00 0.00 +0.118 HD ENDBRANCH 65 66 ENDBRANCH 64 65 ENDBRANCH 63 64 ENDBRANCH 62 63 ENDBRANCH 36 62 ENDBRANCH 1 36 TORSDOF 24