REMARK Name = BDB060193 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.957 -0.920 1.797 0.00 0.00 +0.057 A ATOM 2 C LIG 1 0.136 -0.549 0.736 0.00 0.00 -0.002 A ATOM 3 C LIG 1 0.527 -0.136 -0.648 0.00 0.00 +0.058 C ATOM 4 C LIG 1 -0.832 -0.120 -1.363 0.00 0.00 +0.111 C ATOM 5 N LIG 1 -1.857 -0.056 -0.319 0.00 0.00 -0.314 N ATOM 6 C LIG 1 -1.263 -0.463 0.859 0.00 0.00 +0.036 A ATOM 7 C LIG 1 -1.848 -0.754 2.078 0.00 0.00 +0.023 A ATOM 8 C LIG 1 -1.043 -1.112 3.163 0.00 0.00 +0.004 A ATOM 9 C LIG 1 0.348 -1.178 3.030 0.00 0.00 +0.025 A ENDROOT BRANCH 1 10 ATOM 10 N LIG 1 2.401 -0.830 1.659 0.00 0.00 -0.194 N BRANCH 10 11 ATOM 11 S LIG 1 3.236 -2.215 2.269 0.00 0.00 +0.075 S ATOM 12 O LIG 1 3.382 -2.068 3.703 0.00 0.00 -0.150 OA ATOM 13 O LIG 1 2.642 -3.402 1.691 0.00 0.00 -0.150 OA BRANCH 11 17 ATOM 14 C LIG 1 7.420 -1.883 0.455 0.00 0.00 +0.120 A ATOM 15 C LIG 1 6.383 -2.494 -0.258 0.00 0.00 +0.047 A ATOM 16 C LIG 1 5.099 -2.582 0.283 0.00 0.00 +0.032 A ATOM 17 C LIG 1 4.854 -2.048 1.549 0.00 0.00 +0.109 A ATOM 18 C LIG 1 5.886 -1.456 2.281 0.00 0.00 +0.032 A ATOM 19 C LIG 1 7.166 -1.363 1.725 0.00 0.00 +0.047 A BRANCH 14 21 ATOM 20 C LIG 1 9.699 -1.214 0.471 0.00 0.00 +0.277 C ATOM 21 O LIG 1 8.625 -1.869 -0.192 0.00 0.00 -0.495 OA ENDBRANCH 14 21 ENDBRANCH 11 17 ENDBRANCH 10 11 BRANCH 10 22 ATOM 22 C LIG 1 2.942 0.489 2.150 0.00 0.00 +0.228 C BRANCH 22 23 ATOM 23 C LIG 1 3.727 1.236 1.087 0.00 0.00 +0.251 C ATOM 24 N LIG 1 3.775 0.617 -0.171 0.00 0.00 -0.184 N ATOM 25 H LIG 1 3.323 -0.286 -0.290 0.00 0.00 +0.177 HD ATOM 26 O LIG 1 4.272 2.306 1.322 0.00 0.00 -0.272 OA BRANCH 24 27 ATOM 27 S LIG 1 4.101 1.381 -1.603 0.00 0.00 +0.074 S ATOM 28 O LIG 1 3.413 2.652 -1.623 0.00 0.00 -0.150 OA ATOM 29 O LIG 1 3.827 0.387 -2.621 0.00 0.00 -0.150 OA BRANCH 27 30 ATOM 30 C LIG 1 5.848 1.657 -1.558 0.00 0.00 +0.109 A ATOM 31 C LIG 1 6.715 0.723 -2.130 0.00 0.00 +0.029 A ATOM 32 C LIG 1 8.089 0.968 -2.127 0.00 0.00 +0.005 A ATOM 33 C LIG 1 8.602 2.149 -1.575 0.00 0.00 -0.050 A ATOM 34 C LIG 1 10.082 2.391 -1.536 0.00 0.00 +0.044 C ATOM 35 C LIG 1 7.720 3.080 -1.010 0.00 0.00 +0.005 A ATOM 36 C LIG 1 6.344 2.843 -1.013 0.00 0.00 +0.029 A ENDBRANCH 27 30 ENDBRANCH 24 27 ENDBRANCH 22 23 ENDBRANCH 10 22 ENDBRANCH 1 10 BRANCH 5 37 ATOM 37 C LIG 1 -3.269 0.128 -0.685 0.00 0.00 +0.192 C BRANCH 37 38 ATOM 38 C LIG 1 -3.928 -1.133 -1.243 0.00 0.00 -0.015 A ATOM 39 C LIG 1 -3.576 -2.427 -0.827 0.00 0.00 +0.051 A ATOM 40 C LIG 1 -4.231 -3.558 -1.327 0.00 0.00 +0.120 A ATOM 41 C LIG 1 -5.261 -3.400 -2.252 0.00 0.00 +0.045 A ATOM 42 C LIG 1 -5.631 -2.123 -2.673 0.00 0.00 +0.004 A ATOM 43 C LIG 1 -4.973 -0.999 -2.174 0.00 0.00 +0.006 A BRANCH 40 44 ATOM 44 O LIG 1 -3.775 -4.746 -0.826 0.00 0.00 -0.495 OA ATOM 45 C LIG 1 -4.375 -5.932 -1.331 0.00 0.00 +0.277 C ENDBRANCH 40 44 ENDBRANCH 37 38 BRANCH 37 46 ATOM 46 C LIG 1 -4.102 0.857 0.402 0.00 0.00 +0.257 C ATOM 47 N LIG 1 -5.072 0.091 1.083 0.00 0.00 -0.184 N ATOM 48 H LIG 1 -5.298 -0.853 0.785 0.00 0.00 +0.177 HD ATOM 49 O LIG 1 -3.932 2.046 0.658 0.00 0.00 -0.272 OA BRANCH 47 50 ATOM 50 S LIG 1 -6.131 0.693 2.204 0.00 0.00 +0.078 S ATOM 51 O LIG 1 -7.112 -0.348 2.441 0.00 0.00 -0.150 OA ATOM 52 O LIG 1 -5.362 1.226 3.309 0.00 0.00 -0.150 OA BRANCH 50 53 ATOM 53 C LIG 1 -6.955 2.016 1.370 0.00 0.00 +0.150 A ATOM 54 C LIG 1 -7.661 1.782 0.190 0.00 0.00 +0.147 A ATOM 55 C LIG 1 -8.293 2.845 -0.464 0.00 0.00 +0.051 A ATOM 56 C LIG 1 -8.258 4.136 0.081 0.00 0.00 -0.047 A ATOM 57 C LIG 1 -8.912 5.280 -0.637 0.00 0.00 +0.044 C ATOM 58 C LIG 1 -7.548 4.359 1.267 0.00 0.00 +0.005 A ATOM 59 C LIG 1 -6.900 3.304 1.914 0.00 0.00 +0.033 A BRANCH 54 60 ATOM 60 O LIG 1 -7.669 0.541 -0.391 0.00 0.00 -0.493 OA ATOM 61 C LIG 1 -8.962 -0.061 -0.284 0.00 0.00 +0.277 C ENDBRANCH 54 60 ENDBRANCH 50 53 ENDBRANCH 47 50 ENDBRANCH 37 46 ENDBRANCH 5 37 TORSDOF 15