REMARK Name = BDB061304 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.476 -1.068 0.386 0.00 0.00 +0.239 C ATOM 2 N LIG 1 -2.656 -1.753 0.153 0.00 0.00 -0.302 N ATOM 3 H LIG 1 -3.245 -1.902 0.966 0.00 0.00 +0.150 HD ATOM 4 O LIG 1 -0.919 -0.394 -0.477 0.00 0.00 -0.273 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 -3.384 -1.532 -1.103 0.00 0.00 +0.164 C BRANCH 5 6 ATOM 6 C LIG 1 -4.241 -0.264 -0.858 0.00 0.00 +0.237 C ATOM 7 N LIG 1 -4.177 0.757 -1.775 0.00 0.00 -0.286 N ATOM 8 C LIG 1 -4.996 1.952 -1.620 0.00 0.00 +0.164 C ATOM 9 C LIG 1 -4.254 3.019 -2.416 0.00 0.00 +0.065 C ATOM 10 C LIG 1 -3.621 2.224 -3.559 0.00 0.00 +0.134 C ATOM 11 C LIG 1 -3.285 0.872 -2.920 0.00 0.00 +0.140 C ATOM 12 O LIG 1 -4.939 -0.165 0.158 0.00 0.00 -0.274 OA BRANCH 8 13 ATOM 13 C LIG 1 -6.405 1.724 -2.204 0.00 0.00 +0.234 C ATOM 14 N LIG 1 -7.365 2.583 -1.707 0.00 0.00 -0.310 N ATOM 15 H LIG 1 -7.168 3.065 -0.839 0.00 0.00 +0.149 HD ATOM 16 O LIG 1 -6.635 0.899 -3.087 0.00 0.00 -0.274 OA BRANCH 14 17 ATOM 17 C LIG 1 -8.760 2.424 -2.054 0.00 0.00 +0.139 C BRANCH 17 18 ATOM 18 C LIG 1 -9.488 1.623 -1.003 0.00 0.00 -0.030 A ATOM 19 C LIG 1 -9.338 0.230 -0.948 0.00 0.00 +0.006 A ATOM 20 C LIG 1 -9.993 -0.517 0.035 0.00 0.00 +0.009 A ATOM 21 C LIG 1 -10.807 0.114 0.982 0.00 0.00 -0.010 A ATOM 22 C LIG 1 -10.954 1.507 0.930 0.00 0.00 +0.009 A ATOM 23 C LIG 1 -10.297 2.256 -0.051 0.00 0.00 +0.006 A BRANCH 21 24 ATOM 24 C LIG 1 -11.510 -0.662 2.002 0.00 0.00 +0.042 A ATOM 25 C LIG 1 -12.870 -0.819 2.230 0.00 0.00 +0.053 A ATOM 26 C LIG 1 -13.983 -0.227 1.440 0.00 0.00 +0.067 C ATOM 27 N LIG 1 -13.194 -1.625 3.313 0.00 0.00 -0.252 NA ATOM 28 C LIG 1 -12.094 -2.064 3.880 0.00 0.00 +0.156 A ATOM 29 S LIG 1 -10.622 -1.551 3.175 0.00 0.00 -0.075 S ENDBRANCH 21 24 ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 8 13 BRANCH 10 30 ATOM 30 O LIG 1 -2.479 2.896 -4.066 0.00 0.00 -0.390 OA ATOM 31 H LIG 1 -1.817 2.963 -3.354 0.00 0.00 +0.210 HD ENDBRANCH 10 30 ENDBRANCH 5 6 BRANCH 5 32 ATOM 32 C LIG 1 -4.225 -2.778 -1.528 0.00 0.00 -0.011 C ATOM 33 C LIG 1 -5.279 -3.187 -0.481 0.00 0.00 +0.013 C ATOM 34 C LIG 1 -4.948 -2.502 -2.861 0.00 0.00 +0.013 C ATOM 35 C LIG 1 -3.275 -3.976 -1.748 0.00 0.00 +0.013 C ENDBRANCH 5 32 ENDBRANCH 2 5 BRANCH 1 36 ATOM 36 C LIG 1 -0.923 -1.260 1.812 0.00 0.00 +0.255 C BRANCH 36 37 ATOM 37 O LIG 1 0.172 -0.443 2.194 0.00 0.00 -0.367 OA BRANCH 37 41 ATOM 38 N LIG 1 4.176 0.093 1.435 0.00 0.00 -0.330 N ATOM 39 C LIG 1 3.807 -1.252 1.892 0.00 0.00 +0.107 C ATOM 40 C LIG 1 2.403 -1.270 2.483 0.00 0.00 +0.050 C ATOM 41 C LIG 1 1.385 -0.730 1.483 0.00 0.00 +0.122 C ATOM 42 C LIG 1 1.860 0.548 0.789 0.00 0.00 +0.050 C ATOM 43 C LIG 1 3.130 1.120 1.411 0.00 0.00 +0.107 C BRANCH 38 48 ATOM 44 C LIG 1 7.863 -0.166 0.952 0.00 0.00 +0.143 A ATOM 45 C LIG 1 8.276 1.142 1.260 0.00 0.00 +0.076 A ATOM 46 C LIG 1 7.327 2.088 1.629 0.00 0.00 +0.029 A ATOM 47 C LIG 1 5.972 1.737 1.688 0.00 0.00 +0.025 A ATOM 48 C LIG 1 5.524 0.441 1.394 0.00 0.00 +0.033 A ATOM 49 C LIG 1 6.504 -0.500 1.026 0.00 0.00 +0.070 A BRANCH 45 50 ATOM 50 N LIG 1 9.651 1.417 1.165 0.00 0.00 -0.277 N ATOM 51 H LIG 1 10.225 0.629 0.873 0.00 0.00 +0.155 HD ATOM 52 C LIG 1 10.334 2.590 1.393 0.00 0.00 +0.267 C ATOM 53 O LIG 1 9.868 3.664 1.754 0.00 0.00 -0.268 OA BRANCH 52 54 ATOM 54 C LIG 1 11.808 2.446 1.146 0.00 0.00 +0.126 A ATOM 55 N LIG 1 12.224 1.209 0.744 0.00 0.00 -0.241 NA ATOM 56 C LIG 1 13.547 1.059 0.508 0.00 0.00 +0.089 A ATOM 57 C LIG 1 14.467 2.091 0.661 0.00 0.00 +0.030 A ATOM 58 C LIG 1 14.012 3.342 1.075 0.00 0.00 +0.004 A ATOM 59 C LIG 1 12.657 3.529 1.323 0.00 0.00 +0.033 A BRANCH 56 60 ATOM 60 C LIG 1 13.923 -0.278 0.080 0.00 0.00 +0.084 A ATOM 61 N LIG 1 12.996 -1.282 -0.058 0.00 0.00 -0.275 N ATOM 62 H LIG 1 11.998 -1.210 0.113 0.00 0.00 +0.189 HD ATOM 63 N LIG 1 13.510 -2.457 -0.463 0.00 0.00 -0.182 NA ATOM 64 C LIG 1 14.812 -2.197 -0.590 0.00 0.00 +0.135 A ATOM 65 C LIG 1 15.126 -0.863 -0.267 0.00 0.00 +0.050 A ENDBRANCH 56 60 ENDBRANCH 52 54 ENDBRANCH 45 50 BRANCH 44 67 ATOM 66 C LIG 1 8.485 -2.331 0.156 0.00 0.00 +0.277 C ATOM 67 O LIG 1 8.872 -1.032 0.588 0.00 0.00 -0.493 OA ENDBRANCH 44 67 ENDBRANCH 38 48 ENDBRANCH 37 41 ENDBRANCH 36 37 ENDBRANCH 1 36 TORSDOF 16