REMARK Name = BDB054438 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.224 -1.695 -1.959 0.00 0.00 -0.040 A ATOM 2 C LIG 1 -0.334 -2.007 -0.920 0.00 0.00 +0.049 A ATOM 3 C LIG 1 0.801 -1.227 -0.678 0.00 0.00 +0.121 A ATOM 4 C LIG 1 1.052 -0.121 -1.490 0.00 0.00 +0.045 A ATOM 5 C LIG 1 0.176 0.199 -2.530 0.00 0.00 +0.004 A ATOM 6 C LIG 1 -0.955 -0.582 -2.765 0.00 0.00 +0.004 A ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 -2.451 -2.545 -2.202 0.00 0.00 +0.068 C BRANCH 7 11 ATOM 8 C LIG 1 -5.314 -0.286 1.141 0.00 0.00 +0.403 C ATOM 9 N LIG 1 -5.174 -0.783 -0.146 0.00 0.00 -0.263 N ATOM 10 C LIG 1 -3.974 -1.560 -0.421 0.00 0.00 +0.142 C ATOM 11 C LIG 1 -3.753 -1.823 -1.897 0.00 0.00 -0.038 C ATOM 12 C LIG 1 -4.648 -1.437 -2.834 0.00 0.00 +0.039 C ATOM 13 C LIG 1 -5.910 -0.704 -2.489 0.00 0.00 +0.061 C ATOM 14 C LIG 1 -6.311 -0.951 -1.041 0.00 0.00 +0.116 C ATOM 15 O LIG 1 -4.435 -0.347 1.993 0.00 0.00 -0.226 OA BRANCH 12 16 ATOM 16 C LIG 1 -4.470 -1.681 -4.274 0.00 0.00 +0.333 C ATOM 17 O LIG 1 -4.441 -0.830 -5.141 0.00 0.00 -0.245 OA BRANCH 16 18 ATOM 18 O LIG 1 -4.429 -2.993 -4.553 0.00 0.00 -0.477 OA ATOM 19 H LIG 1 -4.349 -3.025 -5.529 0.00 0.00 +0.295 HD ENDBRANCH 16 18 ENDBRANCH 12 16 BRANCH 8 20 ATOM 20 O LIG 1 -6.533 0.280 1.354 0.00 0.00 -0.450 OA BRANCH 20 21 ATOM 21 C LIG 1 -6.749 0.845 2.655 0.00 0.00 +0.233 C BRANCH 21 23 ATOM 22 C LIG 1 -6.854 3.195 1.719 0.00 0.00 +0.007 C ATOM 23 C LIG 1 -6.205 2.269 2.737 0.00 0.00 +0.038 C ENDBRANCH 21 23 ENDBRANCH 20 21 ENDBRANCH 8 20 ENDBRANCH 7 11 ENDBRANCH 1 7 BRANCH 3 24 ATOM 24 O LIG 1 1.571 -1.662 0.364 0.00 0.00 -0.492 OA BRANCH 24 25 ATOM 25 C LIG 1 2.720 -0.897 0.737 0.00 0.00 +0.235 C BRANCH 25 26 ATOM 26 C LIG 1 3.942 -1.325 -0.073 0.00 0.00 +0.100 C BRANCH 26 27 ATOM 27 C LIG 1 5.118 -0.461 0.192 0.00 0.00 +0.086 A ATOM 28 C LIG 1 5.728 0.467 -0.626 0.00 0.00 +0.126 A ATOM 29 C LIG 1 5.496 0.955 -1.996 0.00 0.00 +0.088 C ATOM 30 O LIG 1 6.770 1.016 0.067 0.00 0.00 -0.440 OA ATOM 31 C LIG 1 6.742 0.383 1.284 0.00 0.00 +0.228 A ATOM 32 N LIG 1 5.771 -0.503 1.403 0.00 0.00 -0.214 NA BRANCH 31 33 ATOM 33 C LIG 1 7.762 0.773 2.254 0.00 0.00 +0.037 A ATOM 34 C LIG 1 7.782 0.165 3.519 0.00 0.00 +0.013 A ATOM 35 C LIG 1 8.744 0.517 4.469 0.00 0.00 +0.001 A ATOM 36 C LIG 1 9.700 1.484 4.166 0.00 0.00 +0.000 A ATOM 37 C LIG 1 9.695 2.098 2.915 0.00 0.00 +0.001 A ATOM 38 C LIG 1 8.732 1.744 1.965 0.00 0.00 +0.013 A ENDBRANCH 31 33 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 3 24 TORSDOF 12