REMARK Name = BDB008210 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.799 0.926 -0.515 0.00 0.00 +0.159 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -3.933 -0.128 0.121 0.00 0.00 +0.237 C ATOM 3 N LIG 1 -2.867 -0.046 -0.753 0.00 0.00 -0.302 N ATOM 4 H LIG 1 -2.514 -0.927 -1.104 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 -4.179 0.781 0.919 0.00 0.00 -0.273 OA BRANCH 2 6 ATOM 6 C LIG 1 -4.918 -1.338 -0.072 0.00 0.00 +0.110 C BRANCH 6 7 ATOM 7 N LIG 1 -5.501 -1.673 1.252 0.00 0.00 -0.301 N ATOM 8 H LIG 1 -6.500 -1.574 1.360 0.00 0.00 +0.150 HD ATOM 9 C LIG 1 -4.764 -1.968 2.380 0.00 0.00 +0.216 C ATOM 10 O LIG 1 -3.538 -1.983 2.408 0.00 0.00 -0.276 OA BRANCH 9 11 ATOM 11 C LIG 1 -5.624 -2.273 3.607 0.00 0.00 +0.069 C ATOM 12 C LIG 1 -4.779 -2.871 4.730 0.00 0.00 +0.017 C ATOM 13 C LIG 1 -6.337 -1.012 4.092 0.00 0.00 +0.017 C ENDBRANCH 9 11 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -6.110 -0.774 -0.923 0.00 0.00 +0.032 C ATOM 15 C LIG 1 -5.802 -0.383 -2.363 0.00 0.00 +0.006 C ENDBRANCH 6 14 BRANCH 6 17 ATOM 16 C LIG 1 -3.279 -3.405 -0.093 0.00 0.00 +0.006 C ATOM 17 C LIG 1 -4.364 -2.598 -0.791 0.00 0.00 +0.032 C ENDBRANCH 6 17 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 18 ATOM 18 C LIG 1 -0.597 0.146 0.053 0.00 0.00 +0.234 C ATOM 19 N LIG 1 0.229 0.891 0.877 0.00 0.00 -0.300 N ATOM 20 H LIG 1 0.189 1.892 0.725 0.00 0.00 +0.150 HD ATOM 21 O LIG 1 -0.377 -1.022 -0.265 0.00 0.00 -0.274 OA BRANCH 19 22 ATOM 22 C LIG 1 1.534 0.375 1.312 0.00 0.00 +0.111 C ATOM 23 C LIG 1 2.112 1.307 2.400 0.00 0.00 +0.035 C ATOM 24 C LIG 1 2.884 0.397 3.342 0.00 0.00 +0.003 C ATOM 25 C LIG 1 2.027 -0.850 3.402 0.00 0.00 +0.003 C ATOM 26 C LIG 1 1.434 -1.006 2.002 0.00 0.00 +0.035 C BRANCH 22 27 ATOM 27 C LIG 1 2.479 0.433 0.064 0.00 0.00 +0.237 C ATOM 28 N LIG 1 3.670 -0.247 0.164 0.00 0.00 -0.303 N ATOM 29 H LIG 1 3.854 -0.850 0.953 0.00 0.00 +0.150 HD ATOM 30 O LIG 1 2.214 1.137 -0.914 0.00 0.00 -0.273 OA BRANCH 28 31 ATOM 31 C LIG 1 4.648 -0.262 -0.910 0.00 0.00 +0.134 C BRANCH 31 32 ATOM 32 C LIG 1 5.697 0.842 -0.783 0.00 0.00 -0.023 A ATOM 33 C LIG 1 6.464 1.185 -1.911 0.00 0.00 +0.006 A ATOM 34 C LIG 1 7.444 2.177 -1.840 0.00 0.00 +0.000 A ATOM 35 C LIG 1 7.676 2.843 -0.639 0.00 0.00 +0.000 A ATOM 36 C LIG 1 6.928 2.516 0.490 0.00 0.00 +0.000 A ATOM 37 C LIG 1 5.949 1.522 0.420 0.00 0.00 +0.006 A ENDBRANCH 31 32 BRANCH 31 38 ATOM 38 C LIG 1 5.236 -1.665 -1.010 0.00 0.00 -0.023 A ATOM 39 C LIG 1 6.315 -2.087 -0.217 0.00 0.00 +0.006 A ATOM 40 C LIG 1 6.805 -3.390 -0.318 0.00 0.00 +0.000 A ATOM 41 C LIG 1 6.218 -4.293 -1.202 0.00 0.00 +0.000 A ATOM 42 C LIG 1 5.133 -3.897 -1.980 0.00 0.00 +0.000 A ATOM 43 C LIG 1 4.642 -2.595 -1.881 0.00 0.00 +0.006 A ENDBRANCH 31 38 ENDBRANCH 28 31 ENDBRANCH 22 27 ENDBRANCH 19 22 ENDBRANCH 1 18 BRANCH 1 44 ATOM 44 C LIG 1 -1.371 1.609 -1.817 0.00 0.00 +0.033 C BRANCH 44 45 ATOM 45 C LIG 1 -2.385 2.664 -2.273 0.00 0.00 +0.023 C BRANCH 45 46 ATOM 46 C LIG 1 -1.994 3.312 -3.602 0.00 0.00 +0.115 C BRANCH 46 47 ATOM 47 N LIG 1 -0.704 3.965 -3.511 0.00 0.00 -0.356 N ATOM 48 H LIG 1 -0.082 3.747 -4.283 0.00 0.00 +0.162 HD BRANCH 47 49 ATOM 49 C LIG 1 -0.473 5.189 -2.997 0.00 0.00 +0.188 C ATOM 50 N LIG 1 -1.280 5.964 -2.375 0.00 0.00 -0.269 NA ATOM 51 H LIG 1 -2.197 5.525 -2.313 0.00 0.00 +0.190 HD BRANCH 49 52 ATOM 52 N LIG 1 0.803 5.571 -3.188 0.00 0.00 -0.370 N ATOM 53 H LIG 1 0.975 6.423 -2.661 0.00 0.00 +0.159 HD ATOM 54 H LIG 1 1.465 4.854 -2.916 0.00 0.00 +0.159 HD ENDBRANCH 49 52 ENDBRANCH 47 49 ENDBRANCH 46 47 ENDBRANCH 45 46 ENDBRANCH 44 45 ENDBRANCH 1 44 TORSDOF 18