REMARK Name = BDB048188 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.567 0.569 0.026 0.00 0.00 +0.403 C ATOM 2 N LIG 1 4.214 0.403 -0.209 0.00 0.00 -0.263 N ATOM 3 C LIG 1 3.747 -0.951 -0.450 0.00 0.00 +0.146 C ATOM 4 C LIG 1 2.241 -1.132 -0.521 0.00 0.00 -0.020 A ATOM 5 C LIG 1 1.371 -0.030 -0.323 0.00 0.00 +0.001 A ATOM 6 C LIG 1 -0.028 -0.207 -0.334 0.00 0.00 +0.124 A ATOM 7 C LIG 1 -0.555 -1.472 -0.581 0.00 0.00 +0.046 A ATOM 8 C LIG 1 0.293 -2.556 -0.806 0.00 0.00 +0.007 A ATOM 9 C LIG 1 1.955 1.336 -0.035 0.00 0.00 +0.058 C ATOM 10 C LIG 1 1.688 -2.408 -0.775 0.00 0.00 -0.042 A ATOM 11 C LIG 1 3.347 1.492 -0.630 0.00 0.00 +0.116 C ATOM 12 O LIG 1 6.352 -0.362 0.168 0.00 0.00 -0.226 OA ENDROOT BRANCH 1 13 ATOM 13 O LIG 1 5.933 1.877 0.084 0.00 0.00 -0.450 OA BRANCH 13 14 ATOM 14 C LIG 1 7.322 2.097 0.357 0.00 0.00 +0.233 C BRANCH 14 16 ATOM 15 C LIG 1 6.822 4.251 1.590 0.00 0.00 +0.007 C ATOM 16 C LIG 1 7.580 3.598 0.442 0.00 0.00 +0.038 C ENDBRANCH 14 16 ENDBRANCH 13 14 ENDBRANCH 1 13 BRANCH 6 17 ATOM 17 O LIG 1 -0.769 0.919 -0.089 0.00 0.00 -0.491 OA BRANCH 17 18 ATOM 18 C LIG 1 -2.193 0.820 0.005 0.00 0.00 +0.235 C BRANCH 18 19 ATOM 19 C LIG 1 -2.618 0.402 1.412 0.00 0.00 +0.100 C BRANCH 19 20 ATOM 20 C LIG 1 -4.079 0.161 1.524 0.00 0.00 +0.086 A ATOM 21 C LIG 1 -4.748 -0.842 2.193 0.00 0.00 +0.126 A ATOM 22 C LIG 1 -4.338 -2.000 3.006 0.00 0.00 +0.088 C ATOM 23 O LIG 1 -6.088 -0.644 2.015 0.00 0.00 -0.440 OA ATOM 24 C LIG 1 -6.167 0.486 1.243 0.00 0.00 +0.228 A ATOM 25 N LIG 1 -4.992 0.999 0.925 0.00 0.00 -0.214 NA BRANCH 24 26 ATOM 26 C LIG 1 -7.505 0.948 0.883 0.00 0.00 +0.037 A ATOM 27 C LIG 1 -7.651 2.095 0.086 0.00 0.00 +0.013 A ATOM 28 C LIG 1 -8.918 2.559 -0.277 0.00 0.00 +0.001 A ATOM 29 C LIG 1 -10.057 1.883 0.154 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -9.931 0.744 0.947 0.00 0.00 +0.001 A ATOM 31 C LIG 1 -8.663 0.280 1.309 0.00 0.00 +0.013 A ENDBRANCH 24 26 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 6 17 BRANCH 10 32 ATOM 32 C LIG 1 2.535 -3.634 -1.052 0.00 0.00 +0.046 C BRANCH 32 33 ATOM 33 C LIG 1 2.796 -3.805 -2.547 0.00 0.00 +0.125 C BRANCH 33 34 ATOM 34 C LIG 1 3.595 -5.054 -2.824 0.00 0.00 +0.305 C ATOM 35 O LIG 1 3.906 -5.891 -1.993 0.00 0.00 -0.251 OA BRANCH 34 36 ATOM 36 O LIG 1 3.932 -5.171 -4.130 0.00 0.00 -0.481 OA ATOM 37 H LIG 1 3.618 -4.434 -4.688 0.00 0.00 +0.295 HD ENDBRANCH 34 36 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 10 32 TORSDOF 12