REMARK Name = BDB042913 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.622 -0.664 -0.169 0.00 0.00 -0.310 N ATOM 2 C LIG 1 -1.397 -0.007 0.323 0.00 0.00 +0.116 C ATOM 3 C LIG 1 -0.265 -0.605 -0.514 0.00 0.00 +0.013 C ATOM 4 C LIG 1 0.774 -1.466 0.274 0.00 0.00 +0.094 C ATOM 5 N LIG 1 1.806 -0.891 -0.609 0.00 0.00 -0.298 NA ATOM 6 C LIG 1 0.960 0.298 -0.830 0.00 0.00 +0.094 C ATOM 7 C LIG 1 -0.955 -1.319 -1.677 0.00 0.00 +0.030 C ATOM 8 C LIG 1 -2.242 -1.803 -1.016 0.00 0.00 +0.107 C ENDROOT BRANCH 1 10 ATOM 9 C LIG 1 -4.442 0.000 1.326 0.00 0.00 +0.280 A ATOM 10 C LIG 1 -3.530 -0.960 0.862 0.00 0.00 +0.187 A ATOM 11 N LIG 1 -3.472 -2.174 1.450 0.00 0.00 -0.214 NA ATOM 12 C LIG 1 -4.325 -2.370 2.468 0.00 0.00 +0.247 A ATOM 13 N LIG 1 -5.178 -1.459 2.977 0.00 0.00 -0.134 NA ATOM 14 N LIG 1 -5.228 -0.240 2.401 0.00 0.00 -0.106 NA BRANCH 9 15 ATOM 15 O LIG 1 -4.576 1.262 0.790 0.00 0.00 -0.434 OA BRANCH 15 17 ATOM 16 C LIG 1 -5.798 0.652 -1.275 0.00 0.00 +0.082 A ATOM 17 C LIG 1 -4.819 1.363 -0.562 0.00 0.00 +0.143 A ATOM 18 C LIG 1 -4.046 2.318 -1.235 0.00 0.00 +0.050 A ATOM 19 C LIG 1 -4.202 2.513 -2.608 0.00 0.00 +0.042 A ATOM 20 C LIG 1 -5.142 1.762 -3.306 0.00 0.00 +0.124 A ATOM 21 F LIG 1 -5.285 1.949 -4.624 0.00 0.00 -0.205 F ATOM 22 C LIG 1 -5.944 0.834 -2.656 0.00 0.00 +0.055 A BRANCH 16 24 ATOM 23 N LIG 1 -7.837 0.148 0.037 0.00 0.00 -0.295 N ATOM 24 C LIG 1 -6.707 -0.316 -0.642 0.00 0.00 +0.250 C ATOM 25 O LIG 1 -6.425 -1.504 -0.782 0.00 0.00 -0.270 OA BRANCH 23 26 ATOM 26 C LIG 1 -8.237 1.572 0.130 0.00 0.00 +0.070 C ATOM 27 C LIG 1 -8.017 2.136 1.535 0.00 0.00 +0.028 C ATOM 28 C LIG 1 -9.678 1.804 -0.330 0.00 0.00 +0.028 C ENDBRANCH 23 26 BRANCH 23 30 ATOM 29 C LIG 1 -9.565 -1.629 -0.197 0.00 0.00 +0.024 C ATOM 30 C LIG 1 -8.636 -0.864 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 3.129 -0.594 -0.020 0.00 0.00 +0.059 C BRANCH 31 32 ATOM 32 C LIG 1 3.163 -0.038 1.445 0.00 0.00 -0.000 C ATOM 33 C LIG 1 4.261 1.019 1.622 0.00 0.00 +0.009 C ATOM 34 C LIG 1 3.292 -1.094 2.550 0.00 0.00 +0.009 C ENDBRANCH 31 32 BRANCH 31 35 ATOM 35 C LIG 1 3.969 -1.876 -0.269 0.00 0.00 +0.020 C BRANCH 35 36 ATOM 36 C LIG 1 5.497 -1.755 -0.161 0.00 0.00 +0.017 C BRANCH 36 37 ATOM 37 C LIG 1 6.095 -0.755 -1.157 0.00 0.00 +0.081 C BRANCH 37 38 ATOM 38 N LIG 1 7.529 -0.967 -1.371 0.00 0.00 -0.309 NA ATOM 39 H LIG 1 7.735 -0.646 -2.324 0.00 0.00 +0.122 HD BRANCH 38 40 ATOM 40 C LIG 1 8.453 -0.182 -0.514 0.00 0.00 +0.105 C BRANCH 40 41 ATOM 41 C LIG 1 8.398 1.339 -0.791 0.00 0.00 +0.180 C BRANCH 41 42 ATOM 42 O LIG 1 8.466 1.562 -2.209 0.00 0.00 -0.381 OA ATOM 43 C LIG 1 8.446 2.949 -2.517 0.00 0.00 +0.194 C ENDBRANCH 41 42 ENDBRANCH 40 41 BRANCH 40 44 ATOM 44 C LIG 1 8.360 -0.474 0.995 0.00 0.00 +0.180 C BRANCH 44 45 ATOM 45 O LIG 1 9.399 0.169 1.743 0.00 0.00 -0.381 OA ATOM 46 C LIG 1 10.619 -0.564 1.737 0.00 0.00 +0.194 C 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