REMARK Name = BDB043848 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.366 -2.763 -0.961 0.00 0.00 +0.179 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 0.662 -1.685 -0.711 0.00 0.00 -0.270 N ATOM 3 C LIG 1 0.688 -0.557 -1.573 0.00 0.00 +0.216 A ATOM 4 C LIG 1 1.208 0.672 -1.281 0.00 0.00 +0.084 A ATOM 5 N LIG 1 1.736 1.000 -0.036 0.00 0.00 -0.320 N ATOM 6 H LIG 1 1.427 1.884 0.354 0.00 0.00 +0.169 HD ATOM 7 C LIG 1 2.937 0.660 0.553 0.00 0.00 +0.270 A ATOM 8 O LIG 1 3.289 1.165 1.618 0.00 0.00 -0.266 OA ATOM 9 C LIG 1 4.184 -0.161 -0.050 0.00 0.00 +0.096 A ATOM 10 C LIG 1 4.086 -1.354 -0.672 0.00 0.00 +0.033 A ATOM 11 C LIG 1 2.991 -2.110 -0.819 0.00 0.00 +0.067 A ATOM 12 C LIG 1 1.866 -1.995 -0.095 0.00 0.00 +0.196 A BRANCH 12 13 ATOM 13 O LIG 1 1.903 -1.717 1.249 0.00 0.00 -0.493 OA ATOM 14 H LIG 1 1.021 -1.358 1.439 0.00 0.00 +0.294 HD ENDBRANCH 12 13 BRANCH 9 15 ATOM 15 N LIG 1 5.407 0.537 -0.015 0.00 0.00 -0.292 N ATOM 16 H LIG 1 5.277 1.408 0.499 0.00 0.00 +0.151 HD BRANCH 15 17 ATOM 17 C LIG 1 6.619 -0.073 0.442 0.00 0.00 +0.345 C BRANCH 17 18 ATOM 18 O LIG 1 7.435 -0.295 -0.682 0.00 0.00 -0.352 OA ATOM 19 H LIG 1 8.326 -0.245 -0.304 0.00 0.00 +0.214 HD ENDBRANCH 17 18 BRANCH 17 20 ATOM 20 O LIG 1 7.306 0.841 1.269 0.00 0.00 -0.331 OA BRANCH 20 21 ATOM 21 C LIG 1 6.873 0.761 2.629 0.00 0.00 +0.200 C BRANCH 21 22 ATOM 22 C LIG 1 7.684 1.708 3.482 0.00 0.00 -0.022 A ATOM 23 C LIG 1 7.949 1.389 4.823 0.00 0.00 +0.006 A ATOM 24 C LIG 1 8.668 2.271 5.635 0.00 0.00 +0.000 A ATOM 25 C LIG 1 9.121 3.484 5.119 0.00 0.00 +0.000 A ATOM 26 C LIG 1 8.850 3.820 3.794 0.00 0.00 +0.000 A ATOM 27 C LIG 1 8.130 2.941 2.983 0.00 0.00 +0.006 A ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 17 20 ENDBRANCH 15 17 ENDBRANCH 9 15 BRANCH 3 28 ATOM 28 O LIG 1 0.065 -0.780 -2.789 0.00 0.00 -0.492 OA ATOM 29 H LIG 1 0.504 -0.222 -3.455 0.00 0.00 +0.294 HD ENDBRANCH 3 28 BRANCH 4 30 ATOM 30 C LIG 1 0.924 1.884 -2.167 0.00 0.00 +0.093 C BRANCH 30 31 ATOM 31 C LIG 1 1.801 1.970 -3.398 0.00 0.00 -0.041 A ATOM 32 C LIG 1 1.218 2.101 -4.669 0.00 0.00 +0.004 A ATOM 33 C LIG 1 2.016 2.184 -5.812 0.00 0.00 +0.000 A ATOM 34 C LIG 1 3.404 2.146 -5.698 0.00 0.00 +0.000 A ATOM 35 C LIG 1 3.996 2.025 -4.443 0.00 0.00 +0.000 A ATOM 36 C LIG 1 3.200 1.944 -3.299 0.00 0.00 +0.004 A ENDBRANCH 30 31 ENDBRANCH 4 30 ENDBRANCH 1 2 BRANCH 1 39 ATOM 37 N LIG 1 -1.929 -1.237 0.170 0.00 0.00 -0.302 N ATOM 38 H LIG 1 -1.076 -0.753 0.429 0.00 0.00 +0.150 HD ATOM 39 C LIG 1 -1.781 -2.133 -0.873 0.00 0.00 +0.237 C ATOM 40 O LIG 1 -2.712 -2.465 -1.605 0.00 0.00 -0.274 OA BRANCH 37 41 ATOM 41 C LIG 1 -3.180 -0.529 0.403 0.00 0.00 +0.163 C BRANCH 41 44 ATOM 42 N LIG 1 -4.265 1.465 -0.544 0.00 0.00 -0.301 N ATOM 43 H LIG 1 -5.102 1.074 -0.127 0.00 0.00 +0.150 HD ATOM 44 C LIG 1 -3.060 0.878 -0.213 0.00 0.00 +0.234 C ATOM 45 O LIG 1 -1.985 1.466 -0.332 0.00 0.00 -0.274 OA BRANCH 42 46 ATOM 46 C LIG 1 -4.324 2.890 -0.904 0.00 0.00 +0.182 C BRANCH 46 47 ATOM 47 C LIG 1 -4.377 3.654 0.421 0.00 0.00 +0.327 C ATOM 48 O LIG 1 -5.097 3.340 1.364 0.00 0.00 -0.249 OA BRANCH 47 50 ATOM 49 C LIG 1 -3.455 5.424 1.644 0.00 0.00 +0.280 C ATOM 50 O LIG 1 -3.509 4.703 0.414 0.00 0.00 -0.467 OA ENDBRANCH 47 50 ENDBRANCH 46 47 BRANCH 46 51 ATOM 51 C LIG 1 -5.568 3.139 -1.766 0.00 0.00 +0.036 C BRANCH 51 52 ATOM 52 C LIG 1 -5.707 4.512 -2.457 0.00 0.00 -0.015 C ATOM 53 C LIG 1 -4.457 4.922 -3.233 0.00 0.00 +0.007 C ATOM 54 C LIG 1 -6.142 5.626 -1.505 0.00 0.00 +0.007 C ENDBRANCH 51 52 ENDBRANCH 46 51 ENDBRANCH 42 46 ENDBRANCH 41 44 BRANCH 41 55 ATOM 55 C LIG 1 -3.491 -0.378 1.902 0.00 0.00 +0.069 C BRANCH 55 56 ATOM 56 C LIG 1 -3.288 -1.627 2.711 0.00 0.00 -0.020 A ATOM 57 C LIG 1 -3.905 -2.906 2.521 0.00 0.00 +0.003 A ATOM 58 C LIG 1 -3.373 -3.773 3.477 0.00 0.00 +0.047 A ATOM 59 C LIG 1 -3.727 -5.125 3.561 0.00 0.00 +0.026 A ATOM 60 C LIG 1 -4.654 -5.610 2.635 0.00 0.00 +0.002 A ATOM 61 C LIG 1 -5.211 -4.772 1.673 0.00 0.00 +0.001 A ATOM 62 N LIG 1 -2.489 -3.046 4.238 0.00 0.00 -0.360 N ATOM 63 H LIG 1 -1.955 -3.421 5.009 0.00 0.00 +0.165 HD ATOM 64 C LIG 1 -4.851 -3.421 1.609 0.00 0.00 +0.010 A ATOM 65 C LIG 1 -2.428 -1.756 3.787 0.00 0.00 +0.087 A ENDBRANCH 55 56 ENDBRANCH 41 55 ENDBRANCH 37 41 ENDBRANCH 1 39 BRANCH 1 66 ATOM 66 C LIG 1 -0.273 -3.917 0.064 0.00 0.00 +0.035 C BRANCH 66 67 ATOM 67 C LIG 1 -1.302 -5.045 -0.118 0.00 0.00 +0.004 C BRANCH 67 68 ATOM 68 C LIG 1 -1.237 -5.711 -1.497 0.00 0.00 +0.015 C BRANCH 68 69 ATOM 69 C LIG 1 -2.108 -6.965 -1.608 0.00 0.00 +0.077 C BRANCH 69 70 ATOM 70 N LIG 1 -3.517 -6.684 -1.365 0.00 0.00 -0.330 NA ATOM 71 H LIG 1 -4.084 -7.474 -1.673 0.00 0.00 +0.118 HD ATOM 72 H LIG 1 -3.809 -5.876 -1.916 0.00 0.00 +0.118 HD ENDBRANCH 69 70 ENDBRANCH 68 69 ENDBRANCH 67 68 ENDBRANCH 66 67 ENDBRANCH 1 66 TORSDOF 26