REMARK Name = BDB026554 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.230 -2.164 -0.510 0.00 0.00 +0.076 C ATOM 2 C LIG 1 1.410 -0.889 0.362 0.00 0.00 +0.037 C ATOM 3 C LIG 1 2.830 -0.672 0.919 0.00 0.00 +0.055 C ATOM 4 C LIG 1 3.176 -1.633 2.059 0.00 0.00 +0.024 C ATOM 5 N LIG 1 3.868 -0.785 -0.110 0.00 0.00 -0.295 NA ATOM 6 C LIG 1 3.420 -1.201 -1.429 0.00 0.00 +0.086 C ATOM 7 C LIG 1 2.539 -2.442 -1.299 0.00 0.00 +0.034 C ENDROOT BRANCH 1 8 ATOM 8 C LIG 1 0.887 -3.370 0.375 0.00 0.00 +0.311 C ATOM 9 O LIG 1 0.526 -3.296 1.541 0.00 0.00 -0.250 OA BRANCH 8 10 ATOM 10 O LIG 1 0.964 -4.569 -0.247 0.00 0.00 -0.480 OA ATOM 11 H LIG 1 1.217 -4.548 -1.186 0.00 0.00 +0.295 HD ENDBRANCH 8 10 ENDBRANCH 1 8 BRANCH 1 12 ATOM 12 C LIG 1 0.060 -1.962 -1.518 0.00 0.00 +0.076 C BRANCH 12 15 ATOM 13 C LIG 1 -2.713 -0.005 -0.053 0.00 0.00 +0.125 A ATOM 14 N LIG 1 -1.530 -0.337 -0.624 0.00 0.00 -0.234 NA ATOM 15 C LIG 1 -1.282 -1.642 -0.907 0.00 0.00 +0.080 A ATOM 16 C LIG 1 -2.205 -2.647 -0.651 0.00 0.00 +0.148 A ATOM 17 F LIG 1 -1.929 -3.919 -0.971 0.00 0.00 -0.203 F ATOM 18 C LIG 1 -3.419 -2.321 -0.062 0.00 0.00 -0.010 A ATOM 19 C LIG 1 -4.406 -3.388 0.293 0.00 0.00 +0.047 C ATOM 20 C LIG 1 -3.659 -0.977 0.256 0.00 0.00 +0.050 A BRANCH 13 21 ATOM 21 N LIG 1 -2.869 1.352 0.205 0.00 0.00 -0.283 N ATOM 22 H LIG 1 -1.983 1.815 0.031 0.00 0.00 +0.155 HD BRANCH 21 28 ATOM 23 C LIG 1 -7.325 3.393 1.079 0.00 0.00 +0.065 C ATOM 24 C LIG 1 -5.899 3.043 0.907 0.00 0.00 +0.035 A ATOM 25 N LIG 1 -4.891 3.929 1.152 0.00 0.00 -0.280 N ATOM 26 H LIG 1 -4.962 4.889 1.472 0.00 0.00 +0.189 HD ATOM 27 N LIG 1 -3.671 3.434 0.906 0.00 0.00 -0.158 NA ATOM 28 C LIG 1 -3.885 2.167 0.539 0.00 0.00 +0.146 A ATOM 29 C LIG 1 -5.271 1.888 0.495 0.00 0.00 +0.068 A ENDBRANCH 21 28 ENDBRANCH 13 21 ENDBRANCH 12 15 ENDBRANCH 1 12 BRANCH 5 30 ATOM 30 C LIG 1 4.890 0.268 -0.100 0.00 0.00 +0.125 C BRANCH 30 31 ATOM 31 C LIG 1 4.459 1.633 -0.573 0.00 0.00 +0.038 A ATOM 32 C LIG 1 4.075 2.625 0.336 0.00 0.00 +0.149 A ATOM 33 F LIG 1 4.113 2.358 1.652 0.00 0.00 -0.204 F ATOM 34 C LIG 1 3.670 3.890 -0.098 0.00 0.00 +0.077 A ATOM 35 CL LIG 1 3.199 5.098 1.035 0.00 0.00 -0.081 Cl ATOM 36 C LIG 1 3.652 4.189 -1.460 0.00 0.00 +0.026 A ATOM 37 C LIG 1 4.049 3.220 -2.380 0.00 0.00 +0.040 A ATOM 38 C LIG 1 4.451 1.962 -1.931 0.00 0.00 +0.131 A ATOM 39 F LIG 1 4.842 1.059 -2.841 0.00 0.00 -0.205 F ENDBRANCH 30 31 ENDBRANCH 5 30 TORSDOF 8