REMARK Name = BDB048966 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.325 -0.313 -1.950 0.00 0.00 +0.170 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 0.896 0.224 -1.304 0.00 0.00 -0.229 N ATOM 3 C LIG 1 1.624 1.124 -2.086 0.00 0.00 +0.243 C ATOM 4 O LIG 1 1.085 1.870 -2.909 0.00 0.00 -0.273 OA ATOM 5 C LIG 1 3.156 1.105 -1.932 0.00 0.00 +0.164 C ATOM 6 N LIG 1 3.635 2.476 -2.052 0.00 0.00 -0.302 N ATOM 7 H LIG 1 3.558 2.886 -2.982 0.00 0.00 +0.150 HD ATOM 8 C LIG 1 3.518 3.452 -1.101 0.00 0.00 +0.234 C ATOM 9 O LIG 1 3.602 4.628 -1.461 0.00 0.00 -0.274 OA ATOM 10 C LIG 1 3.329 3.086 0.386 0.00 0.00 +0.162 C ATOM 11 C LIG 1 1.958 2.443 0.701 0.00 0.00 +0.041 C ATOM 12 C LIG 1 1.932 0.925 0.922 0.00 0.00 +0.099 C ATOM 13 C LIG 1 0.941 0.117 0.095 0.00 0.00 +0.223 C ATOM 14 O LIG 1 0.180 -0.638 0.709 0.00 0.00 -0.275 OA BRANCH 10 15 ATOM 15 N LIG 1 4.495 2.351 0.849 0.00 0.00 -0.270 N ATOM 16 H LIG 1 5.322 2.332 0.263 0.00 0.00 +0.153 HD ATOM 17 C LIG 1 4.768 2.196 2.175 0.00 0.00 +0.401 C ATOM 18 O LIG 1 3.997 2.443 3.088 0.00 0.00 -0.226 OA BRANCH 17 19 ATOM 19 O LIG 1 6.027 1.729 2.310 0.00 0.00 -0.446 OA BRANCH 19 20 ATOM 20 C LIG 1 6.419 1.522 3.671 0.00 0.00 +0.269 C BRANCH 20 21 ATOM 21 C LIG 1 7.819 0.963 3.677 0.00 0.00 -0.010 A ATOM 22 C LIG 1 8.883 1.693 4.227 0.00 0.00 +0.007 A ATOM 23 C LIG 1 10.176 1.166 4.233 0.00 0.00 +0.000 A ATOM 24 C LIG 1 10.420 -0.092 3.685 0.00 0.00 +0.000 A ATOM 25 C LIG 1 9.371 -0.829 3.138 0.00 0.00 +0.000 A ATOM 26 C LIG 1 8.077 -0.305 3.135 0.00 0.00 +0.007 A ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 17 19 ENDBRANCH 10 15 BRANCH 5 27 ATOM 27 C LIG 1 3.800 0.130 -2.939 0.00 0.00 +0.067 C BRANCH 27 28 ATOM 28 C LIG 1 3.695 0.503 -4.400 0.00 0.00 -0.045 A ATOM 29 C LIG 1 4.656 1.335 -4.991 0.00 0.00 +0.004 A ATOM 30 C LIG 1 4.561 1.681 -6.340 0.00 0.00 +0.000 A ATOM 31 C LIG 1 3.508 1.195 -7.112 0.00 0.00 +0.000 A ATOM 32 C LIG 1 2.549 0.364 -6.537 0.00 0.00 +0.000 A ATOM 33 C LIG 1 2.642 0.019 -5.188 0.00 0.00 +0.004 A ENDBRANCH 27 28 ENDBRANCH 5 27 ENDBRANCH 1 2 BRANCH 1 36 ATOM 34 N LIG 1 -2.795 -0.373 -1.626 0.00 0.00 -0.302 N ATOM 35 H LIG 1 -2.726 -1.373 -1.783 0.00 0.00 +0.150 HD ATOM 36 C LIG 1 -1.617 0.285 -1.330 0.00 0.00 +0.235 C ATOM 37 O LIG 1 -1.608 1.353 -0.714 0.00 0.00 -0.274 OA BRANCH 34 38 ATOM 38 C LIG 1 -4.036 0.007 -0.937 0.00 0.00 +0.163 C BRANCH 38 41 ATOM 39 N LIG 1 -4.901 -0.616 1.278 0.00 0.00 -0.314 N ATOM 40 H LIG 1 -5.231 0.342 1.310 0.00 0.00 +0.149 HD ATOM 41 C LIG 1 -4.250 -1.061 0.151 0.00 0.00 +0.234 C ATOM 42 O LIG 1 -3.884 -2.227 -0.009 0.00 0.00 -0.274 OA BRANCH 39 43 ATOM 43 C LIG 1 -5.124 -1.456 2.431 0.00 0.00 +0.104 C BRANCH 43 44 ATOM 44 C LIG 1 -3.874 -1.660 3.291 0.00 0.00 +0.022 C BRANCH 44 46 ATOM 45 C LIG 1 -4.360 0.224 4.949 0.00 0.00 +0.007 C ATOM 46 C LIG 1 -3.320 -0.431 4.041 0.00 0.00 -0.016 C ATOM 47 C LIG 1 -2.687 0.610 3.117 0.00 0.00 +0.007 C ENDBRANCH 44 46 ENDBRANCH 43 44 ENDBRANCH 39 43 ENDBRANCH 38 41 BRANCH 38 48 ATOM 48 C LIG 1 -5.220 0.018 -1.909 0.00 0.00 +0.069 C BRANCH 48 49 ATOM 49 C LIG 1 -6.421 0.730 -1.361 0.00 0.00 -0.020 A ATOM 50 C LIG 1 -7.554 0.140 -0.713 0.00 0.00 +0.003 A ATOM 51 C LIG 1 -8.412 1.178 -0.348 0.00 0.00 +0.047 A ATOM 52 C LIG 1 -9.620 0.961 0.325 0.00 0.00 +0.026 A ATOM 53 C LIG 1 -9.961 -0.358 0.637 0.00 0.00 +0.002 A ATOM 54 C LIG 1 -9.127 -1.416 0.285 0.00 0.00 +0.001 A ATOM 55 N LIG 1 -7.837 2.351 -0.777 0.00 0.00 -0.360 N ATOM 56 H LIG 1 -8.246 3.268 -0.659 0.00 0.00 +0.165 HD ATOM 57 C LIG 1 -7.924 -1.182 -0.390 0.00 0.00 +0.010 A ATOM 58 C LIG 1 -6.634 2.095 -1.378 0.00 0.00 +0.087 A ENDBRANCH 48 49 ENDBRANCH 38 48 ENDBRANCH 34 38 ENDBRANCH 1 36 BRANCH 1 59 ATOM 59 C LIG 1 -0.266 -1.825 -2.256 0.00 0.00 +0.032 C BRANCH 59 60 ATOM 60 C LIG 1 -0.285 -2.793 -1.075 0.00 0.00 +0.004 C BRANCH 60 61 ATOM 61 C LIG 1 -0.516 -4.234 -1.548 0.00 0.00 +0.015 C BRANCH 61 62 ATOM 62 C LIG 1 -0.430 -5.250 -0.409 0.00 0.00 +0.077 C BRANCH 62 63 ATOM 63 N LIG 1 0.944 -5.411 0.056 0.00 0.00 -0.330 NA ATOM 64 H LIG 1 0.959 -6.079 0.825 0.00 0.00 +0.118 HD ATOM 65 H LIG 1 1.510 -5.820 -0.686 0.00 0.00 +0.118 HD ENDBRANCH 62 63 ENDBRANCH 61 62 ENDBRANCH 60 61 ENDBRANCH 59 60 ENDBRANCH 1 59 TORSDOF 20