REMARK Name = BDB042918 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.100 -0.150 -1.788 0.00 0.00 -0.310 N ATOM 2 C LIG 1 -0.705 -0.393 -2.160 0.00 0.00 +0.116 C ATOM 3 C LIG 1 0.069 -0.101 -0.872 0.00 0.00 +0.013 C ATOM 4 C LIG 1 1.584 0.183 -0.994 0.00 0.00 +0.094 C ATOM 5 N LIG 1 1.813 -1.285 -0.850 0.00 0.00 -0.298 NA ATOM 6 C LIG 1 0.532 -1.357 -0.088 0.00 0.00 +0.094 C ATOM 7 C LIG 1 -0.808 0.874 -0.103 0.00 0.00 +0.030 C ATOM 8 C LIG 1 -2.224 0.401 -0.444 0.00 0.00 +0.107 C ENDROOT BRANCH 1 10 ATOM 9 C LIG 1 -4.479 -0.542 -2.284 0.00 0.00 +0.280 A ATOM 10 C LIG 1 -3.123 -0.520 -2.626 0.00 0.00 +0.187 A ATOM 11 N LIG 1 -2.773 -0.896 -3.878 0.00 0.00 -0.214 NA ATOM 12 C LIG 1 -3.771 -1.232 -4.712 0.00 0.00 +0.247 A ATOM 13 N LIG 1 -5.083 -1.235 -4.415 0.00 0.00 -0.134 NA ATOM 14 N LIG 1 -5.451 -0.872 -3.174 0.00 0.00 -0.106 NA BRANCH 9 15 ATOM 15 O LIG 1 -4.897 -0.173 -1.028 0.00 0.00 -0.434 OA BRANCH 15 17 ATOM 16 C LIG 1 -6.054 -0.620 0.982 0.00 0.00 +0.082 A ATOM 17 C LIG 1 -5.553 -1.097 -0.242 0.00 0.00 +0.143 A ATOM 18 C LIG 1 -5.712 -2.454 -0.552 0.00 0.00 +0.050 A ATOM 19 C LIG 1 -6.356 -3.309 0.350 0.00 0.00 +0.042 A ATOM 20 C LIG 1 -6.817 -2.817 1.566 0.00 0.00 +0.124 A ATOM 21 F LIG 1 -7.414 -3.648 2.430 0.00 0.00 -0.205 F ATOM 22 C LIG 1 -6.657 -1.482 1.903 0.00 0.00 +0.055 A BRANCH 16 24 ATOM 23 N LIG 1 -6.734 1.767 1.236 0.00 0.00 -0.295 N ATOM 24 C LIG 1 -5.779 0.760 1.399 0.00 0.00 +0.250 C ATOM 25 O LIG 1 -4.670 0.943 1.903 0.00 0.00 -0.270 OA BRANCH 23 26 ATOM 26 C LIG 1 -8.036 1.683 0.529 0.00 0.00 +0.070 C ATOM 27 C LIG 1 -7.921 1.318 -0.950 0.00 0.00 +0.028 C ATOM 28 C LIG 1 -9.064 0.814 1.252 0.00 0.00 +0.028 C ENDBRANCH 23 26 BRANCH 23 30 ATOM 29 C LIG 1 -5.690 3.914 0.574 0.00 0.00 +0.024 C ATOM 30 C LIG 1 -6.336 3.104 1.688 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 2.993 -1.583 0.011 0.00 0.00 +0.059 C BRANCH 31 32 ATOM 32 C LIG 1 2.930 -3.088 0.447 0.00 0.00 -0.000 C ATOM 33 C LIG 1 3.791 -3.413 1.672 0.00 0.00 +0.009 C ATOM 34 C LIG 1 3.212 -4.081 -0.684 0.00 0.00 +0.009 C ENDBRANCH 31 32 BRANCH 31 35 ATOM 35 C LIG 1 4.251 -1.192 -0.819 0.00 0.00 +0.020 C BRANCH 35 36 ATOM 36 C LIG 1 5.636 -1.342 -0.176 0.00 0.00 +0.017 C BRANCH 36 37 ATOM 37 C LIG 1 5.866 -0.638 1.175 0.00 0.00 +0.084 C BRANCH 37 38 ATOM 38 N LIG 1 6.319 0.759 1.190 0.00 0.00 -0.298 NA ATOM 39 C LIG 1 5.623 1.641 0.268 0.00 0.00 +0.105 C BRANCH 38 40 ATOM 40 C LIG 1 7.796 0.933 1.249 0.00 0.00 +0.107 C BRANCH 40 41 ATOM 41 C LIG 1 8.227 2.386 1.602 0.00 0.00 +0.180 C BRANCH 41 42 ATOM 42 O LIG 1 8.178 3.252 0.461 0.00 0.00 -0.381 OA ATOM 43 C LIG 1 8.597 4.569 0.793 0.00 0.00 +0.194 C ENDBRANCH 41 42 ENDBRANCH 40 41 BRANCH 40 44 ATOM 44 C LIG 1 8.589 0.421 0.026 0.00 0.00 +0.177 C BRANCH 44 45 ATOM 45 O LIG 1 9.996 0.496 0.268 0.00 0.00 -0.393 OA ATOM 46 H LIG 1 10.432 0.327 -0.586 0.00 0.00 +0.209 HD ENDBRANCH 44 45 ENDBRANCH 40 44 ENDBRANCH 38 40 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 31 35 ENDBRANCH 5 31 TORSDOF 17