REMARK Name = BDB048081 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 1 -1.653 -1.546 0.829 0.00 0.00 +0.159 C ENDROOT BRANCH 1 2 ATOM 2 N UNK A 1 -0.639 -0.565 0.448 0.00 0.00 -0.302 N ATOM 3 H UNK A 1 -0.908 0.400 0.615 0.00 0.00 +0.150 HD ATOM 4 C UNK A 1 0.194 -0.799 -0.624 0.00 0.00 +0.234 C ATOM 5 O UNK A 1 0.336 -1.909 -1.134 0.00 0.00 -0.274 OA BRANCH 4 6 ATOM 6 C UNK A 1 0.890 0.457 -1.177 0.00 0.00 +0.156 C ATOM 7 C UNK A 1 -0.064 1.184 -2.118 0.00 0.00 +0.038 C BRANCH 6 8 ATOM 8 N UNK A 1 2.093 0.044 -1.892 0.00 0.00 -0.303 N ATOM 9 H UNK A 1 1.952 -0.670 -2.598 0.00 0.00 +0.149 HD ATOM 10 C UNK A 1 3.327 0.095 -1.276 0.00 0.00 +0.234 C ATOM 11 O UNK A 1 3.501 0.622 -0.176 0.00 0.00 -0.274 OA BRANCH 10 12 ATOM 12 C UNK A 1 4.486 -0.514 -2.088 0.00 0.00 +0.163 C BRANCH 12 13 ATOM 13 N UNK A 1 5.738 -0.040 -1.507 0.00 0.00 -0.300 N ATOM 14 H UNK A 1 5.679 0.289 -0.548 0.00 0.00 +0.150 HD ATOM 15 C UNK A 0 6.895 0.077 -2.234 0.00 0.00 +0.245 C ATOM 16 O UNK A 0 6.960 -0.182 -3.432 0.00 0.00 -0.270 OA BRANCH 15 17 ATOM 17 C UNK A 0 8.094 0.564 -1.499 0.00 0.00 +0.037 A ATOM 18 C UNK A 0 9.093 1.226 -2.216 0.00 0.00 +0.013 A ATOM 19 C UNK A 0 10.238 1.703 -1.566 0.00 0.00 +0.005 A ATOM 20 C UNK A 0 10.419 1.525 -0.184 0.00 0.00 -0.042 A ATOM 21 C UNK A 0 9.408 0.838 0.517 0.00 0.00 +0.005 A ATOM 22 C UNK A 0 8.262 0.358 -0.127 0.00 0.00 +0.013 A BRANCH 20 23 ATOM 23 C UNK A 0 11.659 2.046 0.566 0.00 0.00 -0.013 C ATOM 24 C UNK A 0 12.677 2.774 -0.341 0.00 0.00 +0.015 C ATOM 25 C UNK A 0 12.401 0.865 1.229 0.00 0.00 +0.015 C ATOM 26 C UNK A 0 11.221 3.048 1.656 0.00 0.00 +0.015 C ENDBRANCH 20 23 ENDBRANCH 15 17 ENDBRANCH 12 13 BRANCH 12 27 ATOM 27 C UNK A 1 4.412 -2.048 -2.184 0.00 0.00 +0.067 C BRANCH 27 28 ATOM 28 C UNK A 1 4.650 -2.781 -0.881 0.00 0.00 -0.045 A ATOM 29 C UNK A 1 3.585 -3.100 -0.030 0.00 0.00 +0.004 A ATOM 30 C UNK A 1 3.816 -3.765 1.175 0.00 0.00 +0.000 A ATOM 31 C UNK A 1 5.113 -4.119 1.542 0.00 0.00 +0.000 A ATOM 32 C UNK A 1 6.181 -3.810 0.702 0.00 0.00 +0.000 A ATOM 33 C UNK A 1 5.951 -3.145 -0.504 0.00 0.00 +0.004 A ENDBRANCH 27 28 ENDBRANCH 12 27 ENDBRANCH 10 12 ENDBRANCH 6 8 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 36 ATOM 34 N UNK A 1 -3.850 -2.040 -0.178 0.00 0.00 -0.302 N ATOM 35 H UNK A 1 -3.418 -2.924 -0.427 0.00 0.00 +0.150 HD ATOM 36 C UNK A 1 -2.954 -1.048 0.164 0.00 0.00 +0.234 C ATOM 37 O UNK A 1 -3.180 0.153 0.010 0.00 0.00 -0.274 OA BRANCH 34 38 ATOM 38 C UNK A 1 -5.072 -1.740 -0.933 0.00 0.00 +0.159 C BRANCH 38 39 ATOM 39 C UNK A 1 -4.660 -1.471 -2.406 0.00 0.00 +0.234 C ATOM 40 N UNK A 1 -5.512 -0.706 -3.164 0.00 0.00 -0.299 N ATOM 41 H UNK A 1 -6.123 -0.042 -2.704 0.00 0.00 +0.150 HD ATOM 42 O UNK A 1 -3.667 -2.005 -2.903 0.00 0.00 -0.274 OA BRANCH 40 43 ATOM 43 C UNK A 1 -5.183 -0.375 -4.553 0.00 0.00 +0.207 C BRANCH 43 44 ATOM 44 C UNK A 1 -4.170 0.767 -4.614 0.00 0.00 +0.330 C ATOM 45 O UNK A 1 -4.226 1.768 -3.908 0.00 0.00 -0.249 OA BRANCH 44 46 ATOM 46 O UNK A 1 -3.265 0.559 -5.610 0.00 0.00 -0.467 OA ATOM 47 C UNK A 1 -2.293 1.598 -5.739 0.00 0.00 +0.280 C ENDBRANCH 44 46 ENDBRANCH 43 44 BRANCH 43 48 ATOM 48 C UNK A 1 -6.439 0.094 -5.296 0.00 0.00 +0.189 C BRANCH 48 49 ATOM 49 O UNK A 1 -7.178 1.047 -4.523 0.00 0.00 -0.393 OA ATOM 50 H UNK A 1 -6.609 1.829 -4.383 0.00 0.00 +0.209 HD ENDBRANCH 48 49 ENDBRANCH 43 48 ENDBRANCH 40 43 ENDBRANCH 38 39 BRANCH 38 51 ATOM 51 C UNK A 1 -5.984 -0.687 -0.281 0.00 0.00 +0.032 C BRANCH 51 52 ATOM 52 C UNK A 1 -6.305 -0.997 1.187 0.00 0.00 +0.004 C BRANCH 52 53 ATOM 53 C UNK A 1 -7.250 0.029 1.826 0.00 0.00 +0.015 C BRANCH 53 54 ATOM 54 C UNK A 1 -6.584 1.395 2.045 0.00 0.00 +0.084 C BRANCH 54 55 ATOM 55 N UNK A 1 -7.418 2.411 2.713 0.00 0.00 -0.300 NA BRANCH 55 56 ATOM 56 C UNK A 1 -7.638 2.128 4.145 0.00 0.00 +0.050 C ATOM 57 C UNK A 1 -9.021 1.601 4.546 0.00 0.00 +0.024 C ATOM 58 C UNK A 1 -7.285 3.376 4.964 0.00 0.00 +0.024 C ENDBRANCH 55 56 BRANCH 55 60 ATOM 59 C UNK A 1 -9.103 4.194 2.215 0.00 0.00 +0.020 C ATOM 60 C UNK A 1 -8.576 2.800 1.900 0.00 0.00 +0.081 C ENDBRANCH 55 60 ENDBRANCH 54 55 ENDBRANCH 53 54 ENDBRANCH 52 53 ENDBRANCH 51 52 ENDBRANCH 38 51 ENDBRANCH 34 38 ENDBRANCH 1 36 BRANCH 1 61 ATOM 61 C UNK A 1 -1.821 -1.583 2.358 0.00 0.00 +0.034 C BRANCH 61 62 ATOM 62 C UNK A 1 -1.786 -2.984 3.002 0.00 0.00 -0.015 C ATOM 63 C UNK A 1 -2.915 -3.891 2.514 0.00 0.00 +0.007 C ATOM 64 C UNK A 1 -0.430 -3.671 2.820 0.00 0.00 +0.007 C ENDBRANCH 61 62 ENDBRANCH 1 61 TORSDOF 26