REMARK Name = BDB045227 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.156 -1.250 1.899 0.00 0.00 +0.247 C ATOM 2 N LIG 1 -1.224 0.154 1.964 0.00 0.00 -0.295 N ATOM 3 O LIG 1 -0.154 -1.898 2.192 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 8 ATOM 4 C LIG 1 -4.117 -2.271 -0.225 0.00 0.00 +0.163 A ATOM 5 C LIG 1 -4.529 -3.445 0.441 0.00 0.00 +0.162 A ATOM 6 C LIG 1 -3.820 -3.894 1.563 0.00 0.00 +0.050 A ATOM 7 C LIG 1 -2.719 -3.176 2.036 0.00 0.00 +0.017 A ATOM 8 C LIG 1 -2.335 -1.998 1.397 0.00 0.00 +0.041 A ATOM 9 C LIG 1 -3.017 -1.557 0.257 0.00 0.00 +0.062 A BRANCH 5 10 ATOM 10 O LIG 1 -5.626 -4.081 -0.086 0.00 0.00 -0.491 OA ATOM 11 C LIG 1 -6.060 -5.279 0.540 0.00 0.00 +0.277 C ENDBRANCH 5 10 BRANCH 4 12 ATOM 12 O LIG 1 -4.865 -1.895 -1.312 0.00 0.00 -0.488 OA BRANCH 12 13 ATOM 13 C LIG 1 -4.359 -0.881 -2.184 0.00 0.00 +0.231 C BRANCH 13 14 ATOM 14 C LIG 1 -4.855 0.496 -1.745 0.00 0.00 +0.069 C BRANCH 14 15 ATOM 15 C LIG 1 -4.210 1.617 -2.546 0.00 0.00 +0.163 C BRANCH 15 17 ATOM 16 C LIG 1 -3.952 2.486 -4.721 0.00 0.00 +0.193 C ATOM 17 O LIG 1 -4.527 1.457 -3.927 0.00 0.00 -0.383 OA ENDBRANCH 15 17 ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 4 12 ENDBRANCH 1 8 BRANCH 2 18 ATOM 18 C LIG 1 -2.474 0.794 2.451 0.00 0.00 +0.070 C ATOM 19 C LIG 1 -2.757 2.145 1.796 0.00 0.00 +0.028 C ATOM 20 C LIG 1 -2.483 0.904 3.980 0.00 0.00 +0.028 C ENDBRANCH 2 18 BRANCH 2 21 ATOM 21 C LIG 1 0.045 0.864 2.178 0.00 0.00 +0.115 C BRANCH 21 22 ATOM 22 C LIG 1 0.927 1.162 0.944 0.00 0.00 +0.050 C ATOM 23 C LIG 1 1.440 -0.059 0.180 0.00 0.00 +0.138 C ATOM 24 C LIG 1 0.475 -0.206 -1.008 0.00 0.00 +0.112 C ATOM 25 N LIG 1 -0.412 0.973 -1.017 0.00 0.00 -0.313 NA ATOM 26 H LIG 1 -0.481 1.333 -1.969 0.00 0.00 +0.122 HD ATOM 27 C LIG 1 0.245 1.962 -0.160 0.00 0.00 +0.088 C BRANCH 23 28 ATOM 28 O LIG 1 2.745 0.239 -0.356 0.00 0.00 -0.370 OA BRANCH 28 29 ATOM 29 C LIG 1 3.792 -0.123 0.547 0.00 0.00 +0.195 C BRANCH 29 30 ATOM 30 C LIG 1 5.119 0.388 0.042 0.00 0.00 -0.021 A ATOM 31 C LIG 1 6.293 -0.337 0.302 0.00 0.00 +0.014 A ATOM 32 C LIG 1 7.550 0.131 -0.118 0.00 0.00 -0.018 A ATOM 33 C LIG 1 7.635 1.361 -0.807 0.00 0.00 -0.018 A ATOM 34 C LIG 1 8.891 1.829 -1.226 0.00 0.00 +0.008 A ATOM 35 C LIG 1 10.049 1.094 -0.969 0.00 0.00 +0.001 A ATOM 36 C LIG 1 9.966 -0.118 -0.289 0.00 0.00 +0.001 A ATOM 37 C LIG 1 6.463 2.090 -1.055 0.00 0.00 +0.009 A ATOM 38 C LIG 1 8.725 -0.596 0.134 0.00 0.00 +0.008 A ATOM 39 C LIG 1 5.221 1.611 -0.630 0.00 0.00 +0.006 A ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 23 28 ENDBRANCH 21 22 ENDBRANCH 2 21 TORSDOF 13