REMARK Name = BDB042930 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.343 -1.326 -1.021 0.00 0.00 -0.310 N ATOM 2 C LIG 1 -1.059 -0.933 -1.602 0.00 0.00 +0.116 C ATOM 3 C LIG 1 -0.191 -0.691 -0.377 0.00 0.00 +0.013 C ATOM 4 C LIG 1 1.194 -0.025 -0.583 0.00 0.00 +0.094 C ATOM 5 N LIG 1 1.742 -0.996 0.379 0.00 0.00 -0.298 NA ATOM 6 C LIG 1 0.616 -1.916 0.141 0.00 0.00 +0.094 C ATOM 7 C LIG 1 -1.155 -0.093 0.643 0.00 0.00 +0.030 C ATOM 8 C LIG 1 -2.456 -0.858 0.369 0.00 0.00 +0.107 C ENDROOT BRANCH 1 10 ATOM 9 C LIG 1 -4.707 -1.880 -1.393 0.00 0.00 +0.280 A ATOM 10 C LIG 1 -3.470 -1.383 -1.827 0.00 0.00 +0.187 A ATOM 11 N LIG 1 -3.345 -0.962 -3.106 0.00 0.00 -0.214 NA ATOM 12 C LIG 1 -4.450 -1.019 -3.866 0.00 0.00 +0.247 A ATOM 13 N LIG 1 -5.656 -1.472 -3.477 0.00 0.00 -0.134 NA ATOM 14 N LIG 1 -5.784 -1.931 -2.218 0.00 0.00 -0.106 NA BRANCH 9 15 ATOM 15 O LIG 1 -4.815 -2.399 -0.107 0.00 0.00 -0.434 OA BRANCH 15 17 ATOM 16 C LIG 1 -6.800 -1.619 1.030 0.00 0.00 +0.082 A ATOM 17 C LIG 1 -6.087 -2.621 0.358 0.00 0.00 +0.143 A ATOM 18 C LIG 1 -6.635 -3.900 0.230 0.00 0.00 +0.050 A ATOM 19 C LIG 1 -7.902 -4.162 0.754 0.00 0.00 +0.042 A ATOM 20 C LIG 1 -8.598 -3.155 1.420 0.00 0.00 +0.124 A ATOM 21 F LIG 1 -9.809 -3.419 1.929 0.00 0.00 -0.205 F ATOM 22 C LIG 1 -8.058 -1.884 1.574 0.00 0.00 +0.055 A BRANCH 16 24 ATOM 23 N LIG 1 -6.509 0.743 0.337 0.00 0.00 -0.295 N ATOM 24 C LIG 1 -6.199 -0.293 1.231 0.00 0.00 +0.250 C ATOM 25 O LIG 1 -5.421 -0.181 2.175 0.00 0.00 -0.270 OA BRANCH 23 26 ATOM 26 C LIG 1 -5.863 2.048 0.592 0.00 0.00 +0.070 C ATOM 27 C LIG 1 -5.640 2.902 -0.657 0.00 0.00 +0.028 C ATOM 28 C LIG 1 -6.602 2.846 1.671 0.00 0.00 +0.028 C ENDBRANCH 23 26 BRANCH 23 30 ATOM 29 C LIG 1 -8.864 1.207 -0.376 0.00 0.00 +0.024 C ATOM 30 C LIG 1 -7.513 0.608 -0.735 0.00 0.00 +0.105 C ENDBRANCH 23 30 ENDBRANCH 16 24 ENDBRANCH 15 17 ENDBRANCH 9 15 ENDBRANCH 1 10 BRANCH 5 31 ATOM 31 C LIG 1 3.070 -1.542 0.043 0.00 0.00 +0.059 C BRANCH 31 32 ATOM 32 C LIG 1 3.250 -2.173 -1.389 0.00 0.00 -0.000 C ATOM 33 C LIG 1 3.550 -3.677 -1.269 0.00 0.00 +0.009 C ATOM 34 C LIG 1 4.315 -1.522 -2.279 0.00 0.00 +0.009 C ENDBRANCH 31 32 BRANCH 31 35 ATOM 35 C LIG 1 4.151 -0.490 0.406 0.00 0.00 +0.020 C BRANCH 35 36 ATOM 36 C LIG 1 4.060 0.025 1.853 0.00 0.00 +0.017 C BRANCH 36 37 ATOM 37 C LIG 1 5.269 0.891 2.247 0.00 0.00 +0.084 C BRANCH 37 38 ATOM 38 N LIG 1 5.502 2.040 1.340 0.00 0.00 -0.302 NA ATOM 39 C LIG 1 4.520 3.093 1.628 0.00 0.00 +0.105 C BRANCH 38 40 ATOM 40 C LIG 1 6.919 2.507 1.430 0.00 0.00 +0.062 C ATOM 41 C LIG 1 7.131 3.945 0.909 0.00 0.00 +0.024 C BRANCH 40 42 ATOM 42 C LIG 1 7.812 1.563 0.593 0.00 0.00 +0.114 C BRANCH 42 43 ATOM 43 C LIG 1 9.291 1.727 0.894 0.00 0.00 +0.214 C ATOM 44 N LIG 1 10.101 1.121 -0.048 0.00 0.00 -0.318 N ATOM 45 H LIG 1 9.675 0.499 -0.721 0.00 0.00 +0.148 HD ATOM 46 C LIG 1 11.532 1.084 0.115 0.00 0.00 +0.128 C ATOM 47 O LIG 1 9.729 2.309 1.882 0.00 0.00 -0.276 OA ENDBRANCH 42 43 ENDBRANCH 40 42 ENDBRANCH 38 40 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 31 35 ENDBRANCH 5 31 TORSDOF 15