REMARK Name = BDB034936 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.136 -3.116 0.821 0.00 0.00 -0.005 A ATOM 2 C LIG 1 -1.547 -2.630 -0.394 0.00 0.00 -0.011 A ATOM 3 C LIG 1 -0.328 -1.895 -0.326 0.00 0.00 +0.006 A ATOM 4 C LIG 1 0.254 -1.408 -1.520 0.00 0.00 +0.010 A ATOM 5 C LIG 1 -0.330 -1.617 -2.766 0.00 0.00 +0.001 A ATOM 6 C LIG 1 -1.514 -2.326 -2.847 0.00 0.00 +0.001 A ATOM 7 C LIG 1 0.273 -1.662 0.935 0.00 0.00 +0.071 A ATOM 8 C LIG 1 -0.290 -2.177 2.103 0.00 0.00 +0.026 A ATOM 9 C LIG 1 -2.107 -2.826 -1.685 0.00 0.00 +0.009 A ATOM 10 C LIG 1 -1.474 -2.896 2.046 0.00 0.00 +0.008 A ENDROOT BRANCH 7 11 ATOM 11 N LIG 1 1.458 -0.840 1.042 0.00 0.00 -0.104 N ATOM 12 C LIG 1 2.637 -1.570 1.267 0.00 0.00 +0.425 C ATOM 13 O LIG 1 2.792 -2.756 1.013 0.00 0.00 -0.224 OA BRANCH 11 14 ATOM 14 S LIG 1 1.165 0.711 1.632 0.00 0.00 +0.084 S ATOM 15 O LIG 1 0.002 1.255 0.953 0.00 0.00 -0.149 OA ATOM 16 O LIG 1 1.210 0.669 3.080 0.00 0.00 -0.149 OA BRANCH 14 17 ATOM 17 C LIG 1 2.542 1.678 1.054 0.00 0.00 +0.109 A ATOM 18 C LIG 1 3.462 2.207 1.965 0.00 0.00 +0.030 A ATOM 19 C LIG 1 4.543 2.952 1.494 0.00 0.00 +0.026 A ATOM 20 C LIG 1 4.683 3.187 0.125 0.00 0.00 +0.048 A ATOM 21 C LIG 1 3.754 2.671 -0.782 0.00 0.00 +0.026 A ATOM 22 C LIG 1 2.672 1.923 -0.318 0.00 0.00 +0.030 A BRANCH 20 23 ATOM 23 N LIG 1 5.832 3.877 -0.359 0.00 0.00 -0.221 N ATOM 24 H LIG 1 5.676 4.434 -1.202 0.00 0.00 +0.173 HD BRANCH 23 25 ATOM 25 S LIG 1 7.234 2.946 -0.583 0.00 0.00 +0.040 S ATOM 26 O LIG 1 6.955 1.547 -0.348 0.00 0.00 -0.155 OA ATOM 27 O LIG 1 7.803 3.406 -1.832 0.00 0.00 -0.155 OA ATOM 28 C LIG 1 8.255 3.561 0.738 0.00 0.00 +0.218 C ENDBRANCH 23 25 ENDBRANCH 20 23 ENDBRANCH 14 17 ENDBRANCH 11 14 BRANCH 12 29 ATOM 29 O LIG 1 3.678 -0.883 1.764 0.00 0.00 -0.465 OA ATOM 30 H LIG 1 4.390 -1.556 1.806 0.00 0.00 +0.297 HD ENDBRANCH 12 29 ENDBRANCH 7 11 BRANCH 1 31 ATOM 31 C LIG 1 -3.501 -3.808 0.852 0.00 0.00 +0.274 C BRANCH 31 32 ATOM 32 S LIG 1 -4.731 -2.701 1.503 0.00 0.00 +0.014 S ATOM 33 O LIG 1 -6.016 -3.295 1.158 0.00 0.00 -0.168 OA ATOM 34 O LIG 1 -4.443 -2.381 2.887 0.00 0.00 -0.168 OA BRANCH 32 38 ATOM 35 C LIG 1 -4.261 1.118 -0.969 0.00 0.00 +0.048 A ATOM 36 C LIG 1 -3.707 1.034 0.310 0.00 0.00 +0.026 A ATOM 37 C LIG 1 -3.860 -0.127 1.073 0.00 0.00 +0.029 A ATOM 38 C LIG 1 -4.583 -1.204 0.556 0.00 0.00 +0.090 A ATOM 39 C LIG 1 -5.208 -1.106 -0.687 0.00 0.00 +0.029 A ATOM 40 C LIG 1 -5.045 0.059 -1.443 0.00 0.00 +0.026 A BRANCH 35 41 ATOM 41 N LIG 1 -4.157 2.272 -1.796 0.00 0.00 -0.221 N ATOM 42 H LIG 1 -4.640 2.267 -2.693 0.00 0.00 +0.173 HD BRANCH 41 44 ATOM 43 C LIG 1 -1.480 2.168 -2.178 0.00 0.00 +0.218 C ATOM 44 S LIG 1 -2.821 3.284 -1.806 0.00 0.00 +0.040 S ATOM 45 O LIG 1 -3.001 4.136 -2.963 0.00 0.00 -0.155 OA ATOM 46 O LIG 1 -2.622 3.853 -0.493 0.00 0.00 -0.155 OA ENDBRANCH 41 44 ENDBRANCH 35 41 ENDBRANCH 32 38 ENDBRANCH 31 32 BRANCH 31 47 ATOM 47 C LIG 1 -3.575 -5.114 1.607 0.00 0.00 +0.334 C ATOM 48 O LIG 1 -2.595 -5.736 2.001 0.00 0.00 -0.248 OA BRANCH 47 49 ATOM 49 O LIG 1 -4.813 -5.659 1.731 0.00 0.00 -0.479 OA ATOM 50 H LIG 1 -5.590 -5.125 1.441 0.00 0.00 +0.295 HD ENDBRANCH 47 49 ENDBRANCH 31 47 ENDBRANCH 1 31 TORSDOF 13