REMARK Name = BDB008212 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.209 -0.049 0.936 0.00 0.00 +0.159 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -3.082 -0.981 -0.408 0.00 0.00 +0.237 C ATOM 3 N LIG 1 -1.964 -0.192 -0.304 0.00 0.00 -0.302 N ATOM 4 H LIG 1 -1.508 0.174 -1.137 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 -3.553 -1.570 0.570 0.00 0.00 -0.273 OA BRANCH 2 6 ATOM 6 C LIG 1 -3.728 -1.109 -1.834 0.00 0.00 +0.110 C BRANCH 6 7 ATOM 7 N LIG 1 -4.925 -1.943 -1.594 0.00 0.00 -0.297 N ATOM 8 H LIG 1 -5.009 -2.275 -0.636 0.00 0.00 +0.150 HD ATOM 9 C LIG 1 -5.974 -2.144 -2.456 0.00 0.00 +0.245 C ATOM 10 O LIG 1 -6.069 -1.626 -3.562 0.00 0.00 -0.270 OA BRANCH 9 11 ATOM 11 C LIG 1 -7.072 -3.022 -1.959 0.00 0.00 +0.037 A ATOM 12 C LIG 1 -6.844 -4.051 -1.034 0.00 0.00 +0.013 A ATOM 13 C LIG 1 -7.907 -4.848 -0.600 0.00 0.00 +0.001 A ATOM 14 C LIG 1 -9.194 -4.628 -1.091 0.00 0.00 +0.000 A ATOM 15 C LIG 1 -9.422 -3.616 -2.022 0.00 0.00 +0.001 A ATOM 16 C LIG 1 -8.364 -2.818 -2.459 0.00 0.00 +0.013 A ENDBRANCH 9 11 ENDBRANCH 6 7 BRANCH 6 17 ATOM 17 C LIG 1 -2.690 -1.850 -2.719 0.00 0.00 +0.032 C ATOM 18 C LIG 1 -3.115 -2.197 -4.138 0.00 0.00 +0.006 C ENDBRANCH 6 17 BRANCH 6 20 ATOM 19 C LIG 1 -5.042 1.097 -1.511 0.00 0.00 +0.006 C ATOM 20 C LIG 1 -4.065 0.303 -2.376 0.00 0.00 +0.032 C ENDBRANCH 6 20 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 21 ATOM 21 C LIG 1 0.199 0.472 0.576 0.00 0.00 +0.234 C ATOM 22 N LIG 1 1.052 0.606 1.655 0.00 0.00 -0.300 N ATOM 23 H LIG 1 0.886 -0.074 2.389 0.00 0.00 +0.150 HD ATOM 24 O LIG 1 0.507 0.743 -0.584 0.00 0.00 -0.274 OA BRANCH 22 25 ATOM 25 C LIG 1 2.472 0.974 1.484 0.00 0.00 +0.111 C ATOM 26 C LIG 1 3.064 1.314 2.866 0.00 0.00 +0.035 C ATOM 27 C LIG 1 2.602 2.740 3.158 0.00 0.00 +0.003 C ATOM 28 C LIG 1 2.301 3.373 1.802 0.00 0.00 +0.003 C ATOM 29 C LIG 1 2.665 2.318 0.759 0.00 0.00 +0.035 C BRANCH 25 30 ATOM 30 C LIG 1 3.221 -0.257 0.893 0.00 0.00 +0.237 C ATOM 31 N LIG 1 4.505 -0.045 0.455 0.00 0.00 -0.303 N ATOM 32 H LIG 1 4.919 0.874 0.474 0.00 0.00 +0.150 HD ATOM 33 O LIG 1 2.715 -1.381 0.912 0.00 0.00 -0.273 OA BRANCH 31 34 ATOM 34 C LIG 1 5.317 -1.105 -0.121 0.00 0.00 +0.134 C BRANCH 34 35 ATOM 35 C LIG 1 6.182 -1.824 0.913 0.00 0.00 -0.023 A ATOM 36 C LIG 1 6.504 -1.264 2.161 0.00 0.00 +0.006 A ATOM 37 C LIG 1 7.315 -1.954 3.066 0.00 0.00 +0.000 A ATOM 38 C LIG 1 7.823 -3.208 2.736 0.00 0.00 +0.000 A ATOM 39 C LIG 1 7.523 -3.775 1.501 0.00 0.00 +0.000 A ATOM 40 C LIG 1 6.710 -3.090 0.596 0.00 0.00 +0.006 A ENDBRANCH 34 35 BRANCH 34 41 ATOM 41 C LIG 1 6.101 -0.521 -1.293 0.00 0.00 -0.023 A ATOM 42 C LIG 1 5.513 -0.511 -2.570 0.00 0.00 +0.006 A ATOM 43 C LIG 1 6.179 0.054 -3.659 0.00 0.00 +0.000 A ATOM 44 C LIG 1 7.437 0.626 -3.487 0.00 0.00 +0.000 A ATOM 45 C LIG 1 8.028 0.637 -2.225 0.00 0.00 +0.000 A ATOM 46 C LIG 1 7.363 0.074 -1.134 0.00 0.00 +0.006 A ENDBRANCH 34 41 ENDBRANCH 31 34 ENDBRANCH 25 30 ENDBRANCH 22 25 ENDBRANCH 1 21 BRANCH 1 47 ATOM 47 C LIG 1 -1.926 0.859 1.948 0.00 0.00 +0.033 C BRANCH 47 48 ATOM 48 C LIG 1 -2.087 2.307 1.472 0.00 0.00 +0.023 C BRANCH 48 49 ATOM 49 C LIG 1 -2.865 3.139 2.492 0.00 0.00 +0.115 C BRANCH 49 50 ATOM 50 N LIG 1 -2.960 4.525 2.061 0.00 0.00 -0.356 N ATOM 51 H LIG 1 -3.453 4.613 1.175 0.00 0.00 +0.162 HD BRANCH 50 52 ATOM 52 C LIG 1 -1.913 5.378 2.054 0.00 0.00 +0.188 C ATOM 53 N LIG 1 -1.713 6.146 1.046 0.00 0.00 -0.269 NA ATOM 54 H LIG 1 -0.876 6.708 1.203 0.00 0.00 +0.190 HD BRANCH 52 55 ATOM 55 N LIG 1 -1.146 5.373 3.160 0.00 0.00 -0.370 N ATOM 56 H LIG 1 -0.569 6.196 3.271 0.00 0.00 +0.159 HD ATOM 57 H LIG 1 -1.694 5.202 3.994 0.00 0.00 +0.159 HD ENDBRANCH 52 55 ENDBRANCH 50 52 ENDBRANCH 49 50 ENDBRANCH 48 49 ENDBRANCH 47 48 ENDBRANCH 1 47 TORSDOF 18