REMARK Name = BDB007568 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.347 1.170 -0.350 0.00 0.00 +0.244 C ATOM 2 N LIG 1 -0.968 2.341 -0.737 0.00 0.00 -0.309 N ATOM 3 H LIG 1 -0.679 2.758 -1.612 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 -0.364 0.745 0.798 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 7 ATOM 5 C LIG 1 2.192 -1.122 -1.962 0.00 0.00 -0.033 A ATOM 6 C LIG 1 1.452 -0.405 -1.012 0.00 0.00 +0.018 A ATOM 7 C LIG 1 0.399 0.432 -1.408 0.00 0.00 +0.037 A ATOM 8 C LIG 1 0.064 0.531 -2.764 0.00 0.00 +0.013 A ATOM 9 C LIG 1 0.797 -0.179 -3.716 0.00 0.00 +0.001 A ATOM 10 C LIG 1 1.857 -0.995 -3.318 0.00 0.00 +0.005 A BRANCH 5 11 ATOM 11 C LIG 1 3.332 -2.023 -1.534 0.00 0.00 +0.119 C BRANCH 11 15 ATOM 12 N LIG 1 7.230 -1.008 -0.625 0.00 0.00 -0.179 NA ATOM 13 C LIG 1 6.537 0.001 -1.470 0.00 0.00 +0.124 C ATOM 14 C LIG 1 5.018 -0.254 -1.498 0.00 0.00 +0.102 C ATOM 15 N LIG 1 4.640 -1.579 -2.038 0.00 0.00 -0.296 NA ATOM 16 C LIG 1 5.692 -2.588 -1.784 0.00 0.00 +0.102 C ATOM 17 C LIG 1 6.550 -2.325 -0.532 0.00 0.00 +0.124 C BRANCH 12 19 ATOM 18 C LIG 1 6.846 0.054 1.834 0.00 0.00 +0.215 C ATOM 19 S LIG 1 8.116 -0.484 0.704 0.00 0.00 +0.029 S ATOM 20 O LIG 1 8.766 -1.637 1.288 0.00 0.00 -0.158 OA ATOM 21 O LIG 1 8.871 0.684 0.304 0.00 0.00 -0.158 OA ENDBRANCH 12 19 ENDBRANCH 11 15 ENDBRANCH 5 11 ENDBRANCH 1 7 BRANCH 2 22 ATOM 22 C LIG 1 -1.598 3.219 0.233 0.00 0.00 +0.137 C BRANCH 22 23 ATOM 23 C LIG 1 -2.803 2.629 0.996 0.00 0.00 +0.145 C BRANCH 23 24 ATOM 24 O LIG 1 -3.322 3.665 1.849 0.00 0.00 -0.389 OA ATOM 25 H LIG 1 -3.854 4.266 1.300 0.00 0.00 +0.210 HD ENDBRANCH 23 24 BRANCH 23 26 ATOM 26 C LIG 1 -3.901 2.115 0.026 0.00 0.00 +0.117 C BRANCH 26 27 ATOM 27 N LIG 1 -5.017 1.322 0.576 0.00 0.00 -0.295 NA ATOM 28 C LIG 1 -4.572 -0.009 1.030 0.00 0.00 +0.120 C ATOM 29 C LIG 1 -5.695 -0.847 1.609 0.00 0.00 -0.030 A ATOM 30 C LIG 1 -6.873 -0.244 2.084 0.00 0.00 -0.042 A ATOM 31 C LIG 1 -7.884 -1.036 2.644 0.00 0.00 +0.004 A ATOM 32 C LIG 1 -7.717 -2.416 2.756 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -6.543 -3.015 2.305 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -7.070 1.244 1.932 0.00 0.00 +0.051 C ATOM 35 C LIG 1 -5.535 -2.235 1.737 0.00 0.00 +0.005 A ATOM 36 C LIG 1 -5.756 1.989 1.653 0.00 0.00 +0.089 C ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 22 23 ENDBRANCH 2 22 TORSDOF 9