REMARK Name = BDB031178 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.188 -0.480 0.542 0.00 0.00 +0.131 A ATOM 2 N LIG 1 0.386 -1.614 0.004 0.00 0.00 -0.328 N ATOM 3 C LIG 1 0.187 -2.642 0.893 0.00 0.00 +0.107 A ATOM 4 C LIG 1 -0.496 -2.087 1.944 0.00 0.00 +0.130 A ATOM 5 N LIG 1 -0.728 -0.759 1.719 0.00 0.00 -0.239 NA ENDROOT BRANCH 1 8 ATOM 6 C LIG 1 -2.261 0.431 -1.485 0.00 0.00 +0.227 C ATOM 7 N LIG 1 -1.617 1.163 -0.508 0.00 0.00 -0.288 N ATOM 8 C LIG 1 -0.234 0.870 -0.125 0.00 0.00 +0.145 C ATOM 9 C LIG 1 0.163 1.989 0.857 0.00 0.00 +0.063 C ATOM 10 C LIG 1 -0.908 3.054 0.662 0.00 0.00 +0.134 C ATOM 11 C LIG 1 -2.155 2.249 0.305 0.00 0.00 +0.140 C ATOM 12 O LIG 1 -1.621 -0.344 -2.201 0.00 0.00 -0.275 OA BRANCH 10 13 ATOM 13 O LIG 1 -0.536 3.913 -0.419 0.00 0.00 -0.390 OA ATOM 14 H LIG 1 -0.630 3.413 -1.248 0.00 0.00 +0.210 HD ENDBRANCH 10 13 BRANCH 6 15 ATOM 15 C LIG 1 -3.778 0.631 -1.660 0.00 0.00 +0.146 C BRANCH 15 19 ATOM 16 C LIG 1 -5.335 -0.579 1.442 0.00 0.00 +0.255 A ATOM 17 N LIG 1 -6.088 0.479 1.133 0.00 0.00 -0.040 NA ATOM 18 O LIG 1 -5.547 0.976 -0.042 0.00 0.00 -0.355 OA ATOM 19 C LIG 1 -4.484 0.206 -0.415 0.00 0.00 +0.153 A ATOM 20 C LIG 1 -4.312 -0.800 0.509 0.00 0.00 +0.115 A BRANCH 16 22 ATOM 21 C LIG 1 -6.647 -0.870 3.347 0.00 0.00 +0.279 C ATOM 22 O LIG 1 -5.566 -1.328 2.543 0.00 0.00 -0.478 OA ENDBRANCH 16 22 ENDBRANCH 15 19 BRANCH 15 23 ATOM 23 C LIG 1 -4.326 -0.069 -2.936 0.00 0.00 +0.002 C ATOM 24 C LIG 1 -5.690 0.504 -3.342 0.00 0.00 +0.008 C ATOM 25 C LIG 1 -4.427 -1.597 -2.837 0.00 0.00 +0.008 C ENDBRANCH 15 23 ENDBRANCH 6 15 ENDBRANCH 1 8 BRANCH 2 26 ATOM 26 C LIG 1 1.049 -1.766 -1.284 0.00 0.00 +0.158 C BRANCH 26 27 ATOM 27 C LIG 1 2.539 -1.956 -1.133 0.00 0.00 -0.024 A ATOM 28 C LIG 1 3.329 -1.034 -0.429 0.00 0.00 +0.033 A ATOM 29 C LIG 1 4.707 -1.231 -0.325 0.00 0.00 +0.071 A ATOM 30 N LIG 1 5.317 -2.288 -0.918 0.00 0.00 -0.255 NA ATOM 31 C LIG 1 4.548 -3.163 -1.599 0.00 0.00 +0.112 A ATOM 32 C LIG 1 3.176 -3.042 -1.734 0.00 0.00 +0.025 A BRANCH 29 33 ATOM 33 C LIG 1 5.594 -0.310 0.416 0.00 0.00 +0.000 A ATOM 34 C LIG 1 6.916 -0.089 -0.011 0.00 0.00 +0.010 A ATOM 35 C LIG 1 7.772 0.783 0.671 0.00 0.00 +0.013 A ATOM 36 C LIG 1 7.329 1.467 1.809 0.00 0.00 +0.055 A ATOM 37 C LIG 1 6.021 1.244 2.259 0.00 0.00 +0.013 A ATOM 38 C LIG 1 5.169 0.370 1.572 0.00 0.00 +0.010 A BRANCH 36 39 ATOM 39 C LIG 1 8.250 2.393 2.565 0.00 0.00 +0.417 C ATOM 40 F LIG 1 7.614 3.503 3.034 0.00 0.00 -0.166 F ATOM 41 F LIG 1 8.808 1.795 3.653 0.00 0.00 -0.166 F ATOM 42 F LIG 1 9.290 2.853 1.815 0.00 0.00 -0.166 F ENDBRANCH 36 39 ENDBRANCH 29 33 ENDBRANCH 26 27 ENDBRANCH 2 26 TORSDOF 10