REMARK Name = BDB026937 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.831 1.006 1.169 0.00 0.00 +0.188 C ATOM 2 O LIG 1 -1.575 1.525 2.012 0.00 0.00 -0.290 OA ENDROOT BRANCH 1 7 ATOM 3 C LIG 1 4.311 -0.384 0.049 0.00 0.00 +0.055 A ATOM 4 C LIG 1 4.130 0.443 1.093 0.00 0.00 +0.126 A ATOM 5 N LIG 1 2.845 0.845 1.456 0.00 0.00 -0.238 N ATOM 6 C LIG 1 1.688 0.418 0.780 0.00 0.00 +0.077 A ATOM 7 C LIG 1 0.613 1.036 1.402 0.00 0.00 +0.064 A ATOM 8 C LIG 1 1.218 1.785 2.439 0.00 0.00 +0.146 A ATOM 9 C LIG 1 1.884 -0.499 -0.295 0.00 0.00 +0.029 A ATOM 10 N LIG 1 2.543 1.685 2.470 0.00 0.00 -0.174 NA ATOM 11 C LIG 1 3.128 -0.880 -0.642 0.00 0.00 +0.016 A BRANCH 3 14 ATOM 12 N LIG 1 6.688 0.046 -0.174 0.00 0.00 -0.309 N ATOM 13 H LIG 1 6.444 1.010 0.012 0.00 0.00 +0.149 HD ATOM 14 C LIG 1 5.668 -0.858 -0.363 0.00 0.00 +0.246 C ATOM 15 O LIG 1 5.822 -1.958 -0.883 0.00 0.00 -0.270 OA BRANCH 12 16 ATOM 16 C LIG 1 8.024 -0.238 -0.665 0.00 0.00 +0.135 C BRANCH 16 18 ATOM 17 C LIG 1 9.318 0.364 1.430 0.00 0.00 +0.039 C ATOM 18 C LIG 1 9.100 0.665 -0.047 0.00 0.00 +0.128 C BRANCH 18 19 ATOM 19 O LIG 1 10.345 0.480 -0.719 0.00 0.00 -0.391 OA ATOM 20 H LIG 1 10.220 0.712 -1.656 0.00 0.00 +0.210 HD ENDBRANCH 18 19 ENDBRANCH 16 18 ENDBRANCH 12 16 ENDBRANCH 3 14 ENDBRANCH 1 7 BRANCH 1 21 ATOM 21 C LIG 1 -1.442 0.341 -0.097 0.00 0.00 +0.156 C BRANCH 21 22 ATOM 22 C LIG 1 -1.818 -1.111 0.166 0.00 0.00 -0.023 A ATOM 23 C LIG 1 -2.503 -1.496 1.331 0.00 0.00 +0.005 A ATOM 24 C LIG 1 -2.850 -2.832 1.548 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -2.529 -3.800 0.600 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -1.867 -3.434 -0.569 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -1.519 -2.100 -0.788 0.00 0.00 +0.005 A ENDBRANCH 21 22 BRANCH 21 28 ATOM 28 N LIG 1 -2.591 1.169 -0.529 0.00 0.00 -0.303 NA ATOM 29 H LIG 1 -3.275 1.218 0.230 0.00 0.00 +0.123 HD BRANCH 28 30 ATOM 30 C LIG 1 -3.217 0.799 -1.798 0.00 0.00 +0.089 C BRANCH 30 31 ATOM 31 C LIG 1 -4.484 -0.092 -1.690 0.00 0.00 +0.030 C ATOM 32 C LIG 1 -5.058 -0.358 -3.088 0.00 0.00 +0.014 C BRANCH 31 33 ATOM 33 C LIG 1 -5.563 0.477 -0.778 0.00 0.00 -0.043 A ATOM 34 C LIG 1 -6.093 1.761 -0.971 0.00 0.00 +0.005 A ATOM 35 C LIG 1 -7.080 2.260 -0.116 0.00 0.00 +0.019 A ATOM 36 C LIG 1 -7.552 1.480 0.943 0.00 0.00 +0.052 A ATOM 37 C LIG 1 -7.034 0.198 1.142 0.00 0.00 +0.019 A ATOM 38 C LIG 1 -6.048 -0.299 0.286 0.00 0.00 +0.005 A BRANCH 36 39 ATOM 39 C LIG 1 -8.566 1.991 1.818 0.00 0.00 +0.099 C ATOM 40 N LIG 1 -9.390 2.403 2.525 0.00 0.00 -0.191 NA ENDBRANCH 36 39 ENDBRANCH 31 33 ENDBRANCH 30 31 ENDBRANCH 28 30 ENDBRANCH 21 28 ENDBRANCH 1 21 TORSDOF 12