REMARK Name = BDB000506 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 0.246 1.685 1.663 0.00 0.00 -0.492 OA ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -2.097 1.726 1.454 0.00 0.00 -0.005 A ATOM 3 C LIG 1 -0.954 1.108 1.984 0.00 0.00 +0.124 A ATOM 4 C LIG 1 -1.102 -0.016 2.800 0.00 0.00 +0.046 A ATOM 5 C LIG 1 -2.374 -0.531 3.086 0.00 0.00 +0.014 A ATOM 6 C LIG 1 -3.531 0.066 2.568 0.00 0.00 +0.008 A ATOM 7 C LIG 1 -3.368 1.196 1.750 0.00 0.00 +0.017 A BRANCH 6 8 ATOM 8 C LIG 1 -4.897 -0.436 2.825 0.00 0.00 +0.112 A ATOM 9 S LIG 1 -5.228 -1.634 4.023 0.00 0.00 -0.072 S ATOM 10 C LIG 1 -6.891 -1.567 3.634 0.00 0.00 +0.114 A ATOM 11 C LIG 1 -7.100 -0.647 2.633 0.00 0.00 +0.223 A ATOM 12 N LIG 1 -5.968 -0.005 2.182 0.00 0.00 -0.205 NA BRANCH 11 13 ATOM 13 O LIG 1 -8.357 -0.445 2.172 0.00 0.00 -0.473 OA BRANCH 13 14 ATOM 14 C LIG 1 -8.437 0.531 1.126 0.00 0.00 +0.169 C ATOM 15 C LIG 1 -8.159 -0.124 -0.225 0.00 0.00 +0.051 C ATOM 16 C LIG 1 -9.856 1.091 1.153 0.00 0.00 +0.051 C ENDBRANCH 13 14 ENDBRANCH 11 13 ENDBRANCH 6 8 BRANCH 2 17 ATOM 17 C LIG 1 -2.000 2.934 0.547 0.00 0.00 +0.038 C BRANCH 17 19 ATOM 18 C LIG 1 -2.709 1.831 -1.643 0.00 0.00 +0.004 C ATOM 19 C LIG 1 -1.621 2.591 -0.897 0.00 0.00 +0.001 C ENDBRANCH 17 19 ENDBRANCH 2 17 ENDBRANCH 1 3 BRANCH 1 20 ATOM 20 C LIG 1 1.434 0.975 2.009 0.00 0.00 +0.232 C BRANCH 20 21 ATOM 21 C LIG 1 2.640 1.747 1.474 0.00 0.00 +0.082 C BRANCH 21 22 ATOM 22 C LIG 1 2.652 1.838 -0.052 0.00 0.00 +0.232 C BRANCH 22 23 ATOM 23 O LIG 1 2.664 0.544 -0.654 0.00 0.00 -0.492 OA BRANCH 23 24 ATOM 24 C LIG 1 3.860 -0.073 -0.891 0.00 0.00 +0.121 A ATOM 25 C LIG 1 3.748 -1.295 -1.563 0.00 0.00 +0.049 A ATOM 26 C LIG 1 4.896 -2.011 -1.863 0.00 0.00 -0.040 A ATOM 27 C LIG 1 4.987 -3.358 -2.508 0.00 0.00 +0.036 C ATOM 28 C LIG 1 6.463 -3.391 -2.927 0.00 0.00 +0.013 C ATOM 29 C LIG 1 7.227 -2.508 -1.913 0.00 0.00 +0.030 C ATOM 30 C LIG 1 6.158 -1.531 -1.502 0.00 0.00 -0.040 A ATOM 31 C LIG 1 6.282 -0.341 -0.803 0.00 0.00 +0.008 A ATOM 32 C LIG 1 5.126 0.394 -0.508 0.00 0.00 +0.046 A BRANCH 29 33 ATOM 33 C LIG 1 8.530 -1.909 -2.441 0.00 0.00 +0.128 C BRANCH 33 34 ATOM 34 C LIG 1 8.494 -1.352 -3.845 0.00 0.00 +0.305 C ATOM 35 O LIG 1 9.188 -1.789 -4.753 0.00 0.00 -0.251 OA BRANCH 34 36 ATOM 36 O LIG 1 7.665 -0.305 -4.026 0.00 0.00 -0.481 OA ATOM 37 H LIG 1 7.132 -0.059 -3.246 0.00 0.00 +0.295 HD ENDBRANCH 34 36 ENDBRANCH 33 34 ENDBRANCH 29 33 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 1 20 TORSDOF 14