REMARK Name = BDB044499 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.047 2.203 0.167 0.00 0.00 +0.102 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -1.641 0.805 -0.978 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -0.500 0.885 -0.201 0.00 0.00 -0.308 N ATOM 4 H LIG 1 -0.327 0.115 0.433 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 -2.095 1.760 -1.610 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -2.346 -0.570 -0.979 0.00 0.00 +0.159 C BRANCH 6 7 ATOM 7 N LIG 1 -3.647 -0.393 -1.621 0.00 0.00 -0.302 N ATOM 8 H LIG 1 -3.679 0.359 -2.300 0.00 0.00 +0.150 HD ATOM 9 C LIG 1 -4.818 -0.715 -0.970 0.00 0.00 +0.234 C ATOM 10 O LIG 1 -4.837 -1.379 0.066 0.00 0.00 -0.274 OA BRANCH 9 11 ATOM 11 C LIG 1 -6.103 -0.162 -1.630 0.00 0.00 +0.163 C BRANCH 11 12 ATOM 12 N LIG 1 -7.255 -0.830 -1.023 0.00 0.00 -0.304 N ATOM 13 H LIG 1 -7.251 -0.825 -0.009 0.00 0.00 +0.149 HD ATOM 14 C LIG 1 -7.812 -1.943 -1.614 0.00 0.00 +0.214 C ATOM 15 O LIG 1 -7.542 -2.312 -2.752 0.00 0.00 -0.276 OA BRANCH 14 16 ATOM 16 C LIG 1 -8.840 -2.623 -0.724 0.00 0.00 +0.098 C BRANCH 16 17 ATOM 17 C LIG 1 -9.348 -3.964 -1.276 0.00 0.00 -0.008 C ATOM 18 C LIG 1 -8.267 -5.044 -1.198 0.00 0.00 +0.008 C ATOM 19 C LIG 1 -10.582 -4.413 -0.491 0.00 0.00 +0.008 C ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 11 12 BRANCH 11 20 ATOM 20 C LIG 1 -6.204 1.370 -1.505 0.00 0.00 +0.067 C BRANCH 20 21 ATOM 21 C LIG 1 -6.250 1.901 -0.089 0.00 0.00 -0.045 A ATOM 22 C LIG 1 -7.463 1.962 0.610 0.00 0.00 +0.004 A ATOM 23 C LIG 1 -7.504 2.433 1.924 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -6.331 2.837 2.554 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -5.120 2.789 1.867 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -5.080 2.327 0.550 0.00 0.00 +0.004 A ENDBRANCH 20 21 ENDBRANCH 11 20 ENDBRANCH 9 11 ENDBRANCH 6 7 BRANCH 6 27 ATOM 27 C LIG 1 -1.526 -1.708 -1.592 0.00 0.00 +0.032 C BRANCH 27 28 ATOM 28 C LIG 1 -1.451 -1.769 -3.125 0.00 0.00 +0.002 C BRANCH 28 30 ATOM 29 C LIG 1 -0.494 -0.830 -5.255 0.00 0.00 +0.004 C ATOM 30 C LIG 1 -0.736 -0.586 -3.771 0.00 0.00 -0.003 C ENDBRANCH 28 30 ENDBRANCH 27 28 ENDBRANCH 6 27 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 31 ATOM 31 C LIG 1 -0.717 2.706 1.419 0.00 0.00 +0.028 C BRANCH 31 32 ATOM 32 C LIG 1 -0.418 4.135 1.902 0.00 0.00 -0.015 C ATOM 33 C LIG 1 -1.193 4.411 3.194 0.00 0.00 +0.007 C ATOM 34 C LIG 1 -0.779 5.188 0.851 0.00 0.00 +0.007 C ENDBRANCH 31 32 ENDBRANCH 1 31 BRANCH 1 35 ATOM 35 C LIG 1 1.592 2.157 0.297 0.00 0.00 +0.143 C BRANCH 35 36 ATOM 36 O LIG 1 2.096 3.495 0.301 0.00 0.00 -0.389 OA ATOM 37 H LIG 1 3.059 3.429 0.120 0.00 0.00 +0.210 HD ENDBRANCH 35 36 BRANCH 35 38 ATOM 38 C LIG 1 2.086 1.413 1.545 0.00 0.00 +0.129 C BRANCH 38 39 ATOM 39 C LIG 1 3.601 1.348 1.588 0.00 0.00 +0.216 C ATOM 40 N LIG 1 4.092 0.543 2.600 0.00 0.00 -0.304 N ATOM 41 H LIG 1 3.401 0.300 3.305 0.00 0.00 +0.149 HD ATOM 42 O LIG 1 4.319 1.966 0.809 0.00 0.00 -0.276 OA BRANCH 40 43 ATOM 43 C LIG 1 5.434 0.821 3.141 0.00 0.00 +0.156 C ATOM 44 C LIG 1 5.628 0.044 4.441 0.00 0.00 +0.038 C BRANCH 43 45 ATOM 45 C LIG 1 6.634 0.509 2.223 0.00 0.00 +0.233 C ATOM 46 N LIG 1 6.374 -0.332 1.163 0.00 0.00 -0.308 N ATOM 47 H LIG 1 5.459 -0.762 1.131 0.00 0.00 +0.149 HD ATOM 48 O LIG 1 7.763 0.915 2.502 0.00 0.00 -0.274 OA BRANCH 46 49 ATOM 49 C LIG 1 7.451 -0.852 0.315 0.00 0.00 +0.102 C BRANCH 49 50 ATOM 50 C LIG 1 7.040 -0.868 -1.180 0.00 0.00 +0.145 C BRANCH 50 51 ATOM 51 O LIG 1 5.993 -1.837 -1.379 0.00 0.00 -0.389 OA ATOM 52 H LIG 1 5.153 -1.420 -1.126 0.00 0.00 +0.210 HD ENDBRANCH 50 51 BRANCH 50 53 ATOM 53 C LIG 1 6.571 0.470 -1.754 0.00 0.00 +0.153 C BRANCH 53 54 ATOM 54 C LIG 1 7.661 1.499 -1.830 0.00 0.00 +0.307 C ATOM 55 O LIG 1 8.386 1.857 -0.922 0.00 0.00 -0.251 OA BRANCH 54 56 ATOM 56 O LIG 1 7.753 2.078 -3.041 0.00 0.00 -0.481 OA ATOM 57 H LIG 1 8.439 2.768 -2.919 0.00 0.00 +0.295 HD ENDBRANCH 54 56 ENDBRANCH 53 54 ENDBRANCH 50 53 ENDBRANCH 49 50 BRANCH 49 58 ATOM 58 C LIG 1 7.855 -2.242 0.859 0.00 0.00 +0.028 C BRANCH 58 59 ATOM 59 C LIG 1 8.982 -2.971 0.102 0.00 0.00 -0.015 C ATOM 60 C LIG 1 10.276 -2.157 0.051 0.00 0.00 +0.007 C ATOM 61 C LIG 1 9.250 -4.327 0.763 0.00 0.00 +0.007 C ENDBRANCH 58 59 ENDBRANCH 49 58 ENDBRANCH 46 49 ENDBRANCH 43 45 ENDBRANCH 40 43 ENDBRANCH 38 39 ENDBRANCH 35 38 ENDBRANCH 1 35 TORSDOF 28