REMARK Name = BDB042989 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.607 -0.859 0.839 0.00 0.00 +0.187 A ATOM 2 C LIG 1 -3.959 -0.571 1.081 0.00 0.00 +0.280 A ATOM 3 N LIG 1 -4.889 -1.552 1.164 0.00 0.00 -0.106 NA ATOM 4 N LIG 1 -4.492 -2.831 1.004 0.00 0.00 -0.134 NA ATOM 5 C LIG 1 -3.187 -3.070 0.770 0.00 0.00 +0.247 A ATOM 6 N LIG 1 -2.218 -2.145 0.686 0.00 0.00 -0.214 NA ENDROOT BRANCH 1 11 ATOM 7 N LIG 1 2.607 -0.482 0.608 0.00 0.00 -0.298 NA ATOM 8 C LIG 1 1.706 -1.363 1.376 0.00 0.00 +0.094 C ATOM 9 C LIG 1 0.661 -0.212 1.341 0.00 0.00 +0.013 C ATOM 10 C LIG 1 -0.336 -0.213 0.174 0.00 0.00 +0.116 C ATOM 11 N LIG 1 -1.642 0.169 0.762 0.00 0.00 -0.310 N ATOM 12 C LIG 1 -1.373 0.776 2.077 0.00 0.00 +0.107 C ATOM 13 C LIG 1 -0.161 0.014 2.602 0.00 0.00 +0.030 C ATOM 14 C LIG 1 1.911 0.702 1.140 0.00 0.00 +0.094 C BRANCH 7 15 ATOM 15 C LIG 1 4.040 -0.643 0.954 0.00 0.00 +0.062 C BRANCH 15 16 ATOM 16 C LIG 1 4.486 -0.234 2.399 0.00 0.00 +0.000 C ATOM 17 C LIG 1 5.536 -1.200 2.962 0.00 0.00 +0.009 C ATOM 18 C LIG 1 4.957 1.215 2.569 0.00 0.00 +0.009 C ENDBRANCH 15 16 BRANCH 15 19 ATOM 19 C LIG 1 4.811 0.016 -0.226 0.00 0.00 +0.051 C BRANCH 19 20 ATOM 20 C LIG 1 6.239 -0.502 -0.445 0.00 0.00 +0.130 C BRANCH 20 21 ATOM 21 O LIG 1 7.148 0.138 0.450 0.00 0.00 -0.390 OA ATOM 22 H LIG 1 8.019 0.078 0.004 0.00 0.00 +0.210 HD ENDBRANCH 20 21 BRANCH 20 23 ATOM 23 C LIG 1 6.717 -0.201 -1.889 0.00 0.00 +0.115 C BRANCH 23 24 ATOM 24 N LIG 1 8.167 -0.483 -2.063 0.00 0.00 -0.303 NA ATOM 25 C LIG 1 8.413 -1.930 -2.107 0.00 0.00 +0.105 C BRANCH 24 27 ATOM 26 C LIG 1 10.167 0.151 -3.432 0.00 0.00 +0.020 C ATOM 27 C LIG 1 8.648 0.174 -3.294 0.00 0.00 +0.081 C ENDBRANCH 24 27 ENDBRANCH 23 24 ENDBRANCH 20 23 ENDBRANCH 19 20 ENDBRANCH 15 19 ENDBRANCH 7 15 ENDBRANCH 1 11 BRANCH 2 28 ATOM 28 O LIG 1 -4.353 0.758 1.191 0.00 0.00 -0.434 OA BRANCH 28 29 ATOM 29 C LIG 1 -5.593 0.996 1.730 0.00 0.00 +0.143 A ATOM 30 C LIG 1 -6.593 1.586 0.947 0.00 0.00 +0.082 A ATOM 31 C LIG 1 -7.830 1.916 1.501 0.00 0.00 +0.055 A ATOM 32 C LIG 1 -8.061 1.630 2.839 0.00 0.00 +0.124 A ATOM 33 F LIG 1 -9.245 1.935 3.382 0.00 0.00 -0.205 F ATOM 34 C LIG 1 -7.080 1.042 3.633 0.00 0.00 +0.042 A ATOM 35 C LIG 1 -5.835 0.735 3.083 0.00 0.00 +0.050 A BRANCH 30 36 ATOM 36 C LIG 1 -6.332 1.929 -0.459 0.00 0.00 +0.250 C ATOM 37 N LIG 1 -6.713 1.029 -1.465 0.00 0.00 -0.295 N ATOM 38 O LIG 1 -5.792 3.013 -0.667 0.00 0.00 -0.270 OA BRANCH 37 39 ATOM 39 C LIG 1 -6.262 1.347 -2.836 0.00 0.00 +0.070 C ATOM 40 C LIG 1 -7.231 0.916 -3.935 0.00 0.00 +0.028 C ATOM 41 C LIG 1 -4.866 0.771 -3.087 0.00 0.00 +0.028 C ENDBRANCH 37 39 BRANCH 37 42 ATOM 42 C LIG 1 -7.275 -0.303 -1.186 0.00 0.00 +0.105 C ATOM 43 C LIG 1 -8.795 -0.322 -1.227 0.00 0.00 +0.024 C ENDBRANCH 37 42 ENDBRANCH 30 36 ENDBRANCH 28 29 ENDBRANCH 2 28 TORSDOF 14