REMARK Name = BDB044754 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.352 0.483 0.217 0.00 0.00 -0.045 A ATOM 2 C LIG 1 -1.712 0.539 1.460 0.00 0.00 +0.007 A ATOM 3 C LIG 1 -0.487 1.199 1.593 0.00 0.00 +0.046 A ATOM 4 C LIG 1 0.109 1.827 0.497 0.00 0.00 +0.121 A ATOM 5 C LIG 1 -0.524 1.770 -0.743 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -1.745 1.101 -0.882 0.00 0.00 +0.007 A ENDROOT BRANCH 4 7 ATOM 7 O LIG 1 1.305 2.431 0.764 0.00 0.00 -0.492 OA BRANCH 7 8 ATOM 8 C LIG 1 1.810 3.379 -0.176 0.00 0.00 +0.232 C BRANCH 8 9 ATOM 9 C LIG 1 2.767 2.736 -1.173 0.00 0.00 +0.082 C BRANCH 9 10 ATOM 10 C LIG 1 3.910 1.993 -0.488 0.00 0.00 +0.232 C BRANCH 10 11 ATOM 11 O LIG 1 4.817 1.571 -1.510 0.00 0.00 -0.492 OA BRANCH 11 12 ATOM 12 C LIG 1 5.957 0.935 -1.106 0.00 0.00 +0.121 A ATOM 13 C LIG 1 6.862 0.654 -2.134 0.00 0.00 +0.048 A ATOM 14 C LIG 1 8.072 0.011 -1.861 0.00 0.00 +0.033 A ATOM 15 C LIG 1 8.399 -0.357 -0.554 0.00 0.00 +0.086 A ATOM 16 C LIG 1 7.482 -0.091 0.471 0.00 0.00 +0.033 A ATOM 17 C LIG 1 6.269 0.555 0.199 0.00 0.00 +0.048 A BRANCH 15 18 ATOM 18 N LIG 1 9.612 -1.022 -0.300 0.00 0.00 -0.149 NA ATOM 19 N LIG 1 10.383 -0.277 0.346 0.00 0.00 -0.149 NA BRANCH 19 20 ATOM 20 C LIG 1 11.615 -0.919 0.564 0.00 0.00 +0.086 A ATOM 21 C LIG 1 11.725 -2.027 1.417 0.00 0.00 +0.031 A ATOM 22 C LIG 1 12.966 -2.627 1.647 0.00 0.00 +0.022 A ATOM 23 C LIG 1 14.105 -2.114 1.029 0.00 0.00 +0.041 A ATOM 24 CL LIG 1 15.638 -2.840 1.323 0.00 0.00 -0.084 Cl ATOM 25 C LIG 1 14.014 -1.007 0.187 0.00 0.00 +0.022 A ATOM 26 C LIG 1 12.772 -0.406 -0.035 0.00 0.00 +0.031 A ENDBRANCH 19 20 ENDBRANCH 15 18 ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 4 7 BRANCH 1 27 ATOM 27 C LIG 1 -3.690 -0.213 0.076 0.00 0.00 +0.068 C BRANCH 27 28 ATOM 28 CA LIG 1 -4.875 0.728 0.342 0.00 0.00 +0.184 C BRANCH 28 29 ATOM 29 N LIG 1 -6.064 0.019 0.905 0.00 0.00 -0.335 N ATOM 30 H LIG 1 -6.597 0.694 1.457 0.00 0.00 +0.147 HD BRANCH 29 32 ATOM 31 C LIG 1 -6.307 -1.826 -0.762 0.00 0.00 +0.060 C ATOM 32 C LIG 1 -6.931 -0.811 0.169 0.00 0.00 +0.005 C ATOM 33 C LIG 1 -8.266 -0.722 0.348 0.00 0.00 +0.069 C BRANCH 33 34 ATOM 34 C LIG 1 -9.302 -1.472 -0.419 0.00 0.00 +0.187 C ATOM 35 O LIG 1 -9.120 -1.853 -1.570 0.00 0.00 -0.287 OA BRANCH 34 36 ATOM 36 C LIG 1 -10.629 -1.667 0.229 0.00 0.00 +0.022 A ATOM 37 C LIG 1 -10.782 -1.737 1.620 0.00 0.00 +0.012 A ATOM 38 C LIG 1 -12.052 -1.917 2.176 0.00 0.00 +0.001 A ATOM 39 C LIG 1 -13.169 -2.041 1.348 0.00 0.00 +0.000 A ATOM 40 C LIG 1 -13.020 -1.992 -0.038 0.00 0.00 +0.001 A ATOM 41 C LIG 1 -11.753 -1.809 -0.598 0.00 0.00 +0.012 A ENDBRANCH 34 36 ENDBRANCH 33 34 ENDBRANCH 29 32 ENDBRANCH 28 29 BRANCH 28 42 ATOM 42 C LIG 1 -5.266 1.564 -0.885 0.00 0.00 +0.326 C ATOM 43 O LIG 1 -4.784 1.526 -2.007 0.00 0.00 -0.249 OA BRANCH 42 44 ATOM 44 OXT LIG 1 -6.270 2.437 -0.613 0.00 0.00 -0.479 OA ATOM 45 HXT LIG 1 -6.455 2.845 -1.485 0.00 0.00 +0.295 HD ENDBRANCH 42 44 ENDBRANCH 28 42 ENDBRANCH 27 28 ENDBRANCH 1 27 TORSDOF 16