REMARK Name = BDB042917 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.816 -0.324 -1.142 0.00 0.00 -0.310 N ATOM 2 C LIG 1 -0.403 -0.730 -1.181 0.00 0.00 +0.116 C ATOM 3 C LIG 1 0.061 -0.695 0.277 0.00 0.00 +0.013 C ATOM 4 C LIG 1 1.313 0.192 0.557 0.00 0.00 +0.094 C ATOM 5 N LIG 1 1.743 -0.840 1.523 0.00 0.00 -0.298 NA ATOM 6 C LIG 1 0.971 -1.853 0.777 0.00 0.00 +0.094 C ATOM 7 C LIG 1 -1.183 -0.396 1.113 0.00 0.00 +0.030 C ATOM 8 C LIG 1 -2.089 0.344 0.134 0.00 0.00 +0.107 C ENDROOT BRANCH 1 10 ATOM 9 C LIG 1 -3.732 0.545 -2.433 0.00 0.00 +0.280 A ATOM 10 C LIG 1 -2.383 0.182 -2.310 0.00 0.00 +0.187 A ATOM 11 N LIG 1 -1.593 0.265 -3.406 0.00 0.00 -0.214 NA ATOM 12 C LIG 1 -2.159 0.750 -4.523 0.00 0.00 +0.247 A ATOM 13 N LIG 1 -3.439 1.144 -4.655 0.00 0.00 -0.134 NA ATOM 14 N LIG 1 -4.248 1.037 -3.585 0.00 0.00 -0.106 NA BRANCH 9 15 ATOM 15 O LIG 1 -4.624 0.425 -1.397 0.00 0.00 -0.434 OA BRANCH 15 17 ATOM 16 C LIG 1 -6.205 -0.856 -0.186 0.00 0.00 +0.082 A ATOM 17 C LIG 1 -5.318 -0.762 -1.273 0.00 0.00 +0.143 A ATOM 18 C LIG 1 -5.195 -1.859 -2.137 0.00 0.00 +0.050 A ATOM 19 C LIG 1 -5.907 -3.036 -1.884 0.00 0.00 +0.042 A ATOM 20 C LIG 1 -6.733 -3.122 -0.769 0.00 0.00 +0.124 A ATOM 21 F LIG 1 -7.387 -4.265 -0.523 0.00 0.00 -0.205 F ATOM 22 C LIG 1 -6.883 -2.047 0.092 0.00 0.00 +0.055 A BRANCH 16 24 ATOM 23 N LIG 1 -7.371 1.166 0.695 0.00 0.00 -0.295 N ATOM 24 C LIG 1 -6.322 0.244 0.781 0.00 0.00 +0.250 C ATOM 25 O LIG 1 -5.465 0.269 1.665 0.00 0.00 -0.270 OA BRANCH 23 26 ATOM 26 C LIG 1 -8.383 1.305 -0.382 0.00 0.00 +0.070 C ATOM 27 C LIG 1 -7.793 1.577 -1.764 0.00 0.00 +0.028 C ATOM 28 C LIG 1 -9.401 0.166 -0.407 0.00 0.00 +0.028 C ENDBRANCH 23 26 BRANCH 23 30 ATOM 29 C LIG 1 -6.675 3.461 1.320 0.00 0.00 +0.024 C ATOM 30 C LIG 1 -7.407 2.194 1.740 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 3.213 -1.019 1.595 0.00 0.00 +0.059 C BRANCH 31 32 ATOM 32 C LIG 1 3.497 -1.717 2.968 0.00 0.00 -0.000 C ATOM 33 C LIG 1 4.837 -1.310 3.594 0.00 0.00 +0.009 C ATOM 34 C LIG 1 3.371 -3.242 2.944 0.00 0.00 +0.009 C ENDBRANCH 31 32 BRANCH 31 35 ATOM 35 C LIG 1 3.875 -1.677 0.352 0.00 0.00 +0.020 C BRANCH 35 36 ATOM 36 C LIG 1 5.408 -1.673 0.277 0.00 0.00 +0.017 C BRANCH 36 37 ATOM 37 C LIG 1 6.022 -0.264 0.306 0.00 0.00 +0.084 C BRANCH 37 38 ATOM 38 N LIG 1 7.460 -0.260 -0.022 0.00 0.00 -0.298 NA ATOM 39 C LIG 1 8.248 -1.018 0.954 0.00 0.00 +0.105 C BRANCH 38 40 ATOM 40 C LIG 1 8.017 1.111 -0.219 0.00 0.00 +0.107 C BRANCH 40 41 ATOM 41 C LIG 1 7.524 1.781 -1.533 0.00 0.00 +0.180 C BRANCH 41 42 ATOM 42 O LIG 1 6.216 2.344 -1.403 0.00 0.00 -0.381 OA ATOM 43 C LIG 1 5.807 2.994 -2.599 0.00 0.00 +0.194 C ENDBRANCH 41 42 ENDBRANCH 40 41 BRANCH 40 44 ATOM 44 C LIG 1 7.872 2.081 0.980 0.00 0.00 +0.177 C BRANCH 44 45 ATOM 45 O LIG 1 8.769 3.188 0.850 0.00 0.00 -0.393 OA ATOM 46 H LIG 1 9.672 2.841 0.953 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