REMARK Name = BDB043442 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.844 -2.980 0.732 0.00 0.00 +0.165 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -3.407 -1.896 -0.114 0.00 0.00 -0.302 N ATOM 3 H LIG 1 -4.220 -2.281 -0.586 0.00 0.00 +0.150 HD ATOM 4 C LIG 1 -3.862 -0.750 0.510 0.00 0.00 +0.233 C ATOM 5 O LIG 1 -5.080 -0.593 0.651 0.00 0.00 -0.274 OA BRANCH 4 6 ATOM 6 C LIG 1 -2.811 0.314 0.861 0.00 0.00 +0.167 C BRANCH 6 7 ATOM 7 N LIG 1 -3.288 1.554 0.172 0.00 0.00 -0.168 NA ATOM 8 H LIG 1 -4.062 1.981 0.679 0.00 0.00 +0.150 HD BRANCH 7 9 ATOM 9 S LIG 1 -2.134 2.631 -0.331 0.00 0.00 +0.098 S ATOM 10 O LIG 1 -0.970 1.896 -0.757 0.00 0.00 -0.141 OA ATOM 11 O LIG 1 -2.061 3.669 0.669 0.00 0.00 -0.141 OA BRANCH 9 12 ATOM 12 N LIG 1 -2.896 3.237 -1.689 0.00 0.00 -0.162 NA ATOM 13 C LIG 1 -3.033 2.356 -2.880 0.00 0.00 +0.138 C ATOM 14 C LIG 1 -4.425 1.712 -2.946 0.00 0.00 +0.177 C ATOM 15 O LIG 1 -5.463 2.699 -2.886 0.00 0.00 -0.377 OA ATOM 16 C LIG 1 -5.380 3.446 -1.664 0.00 0.00 +0.177 C ATOM 17 C LIG 1 -4.037 4.176 -1.539 0.00 0.00 +0.138 C ENDBRANCH 9 12 ENDBRANCH 7 9 ENDBRANCH 6 7 BRANCH 6 18 ATOM 18 C LIG 1 -2.571 0.513 2.364 0.00 0.00 +0.065 C BRANCH 18 19 ATOM 19 C LIG 1 -3.720 1.089 3.162 0.00 0.00 -0.045 A ATOM 20 C LIG 1 -4.732 0.260 3.664 0.00 0.00 +0.004 A ATOM 21 C LIG 1 -5.802 0.808 4.372 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -5.865 2.185 4.597 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -4.856 3.016 4.119 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -3.784 2.469 3.411 0.00 0.00 +0.004 A ENDBRANCH 18 19 ENDBRANCH 6 18 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 25 ATOM 25 C LIG 1 -1.350 -2.753 0.994 0.00 0.00 +0.234 C ATOM 26 N LIG 1 -0.610 -2.463 -0.134 0.00 0.00 -0.308 N ATOM 27 H LIG 1 -1.112 -1.960 -0.858 0.00 0.00 +0.149 HD ATOM 28 O LIG 1 -0.830 -2.882 2.103 0.00 0.00 -0.274 OA BRANCH 26 29 ATOM 29 C LIG 1 0.855 -2.322 -0.085 0.00 0.00 +0.102 C BRANCH 29 30 ATOM 30 C LIG 1 1.373 -2.494 -1.537 0.00 0.00 +0.028 C BRANCH 30 31 ATOM 31 C LIG 1 2.884 -2.753 -1.727 0.00 0.00 -0.009 C ATOM 32 C LIG 1 3.239 -2.756 -3.233 0.00 0.00 +0.003 C ATOM 33 C LIG 1 3.241 -4.159 -3.826 0.00 0.00 +0.000 C ATOM 34 C LIG 1 4.288 -5.048 -3.149 0.00 0.00 +0.000 C ATOM 35 C LIG 1 4.541 -4.692 -1.689 0.00 0.00 +0.000 C ATOM 36 C LIG 1 3.316 -4.062 -1.029 0.00 0.00 +0.003 C ENDBRANCH 30 31 ENDBRANCH 29 30 BRANCH 29 37 ATOM 37 C LIG 1 1.315 -0.971 0.568 0.00 0.00 +0.143 C BRANCH 37 38 ATOM 38 O LIG 1 0.350 -0.484 1.517 0.00 0.00 -0.389 OA ATOM 39 H LIG 1 0.140 -1.242 2.101 0.00 0.00 +0.210 HD ENDBRANCH 37 38 BRANCH 37 40 ATOM 40 C LIG 1 2.622 -1.109 1.353 0.00 0.00 +0.129 C BRANCH 40 41 ATOM 41 C LIG 1 3.480 0.135 1.438 0.00 0.00 +0.216 C ATOM 42 N LIG 1 2.923 1.334 1.070 0.00 0.00 -0.314 N ATOM 43 H LIG 1 1.907 1.430 1.101 0.00 0.00 +0.149 HD ATOM 44 O LIG 1 4.650 0.030 1.809 0.00 0.00 -0.276 OA BRANCH 42 45 ATOM 45 C LIG 1 3.696 2.562 1.117 0.00 0.00 +0.119 C BRANCH 45 46 ATOM 46 C LIG 1 4.777 2.624 0.015 0.00 0.00 +0.103 C BRANCH 46 47 ATOM 47 N LIG 1 5.750 3.729 0.095 0.00 0.00 -0.297 NA BRANCH 47 48 ATOM 48 C LIG 1 6.584 3.684 1.312 0.00 0.00 +0.112 C BRANCH 48 49 ATOM 49 C LIG 1 7.446 2.420 1.487 0.00 0.00 +0.171 C BRANCH 49 50 ATOM 50 O LIG 1 8.033 2.422 2.790 0.00 0.00 -0.394 OA ATOM 51 H LIG 1 7.355 2.056 3.387 0.00 0.00 +0.209 HD ENDBRANCH 49 50 ENDBRANCH 48 49 ENDBRANCH 47 48 BRANCH 47 52 ATOM 52 C LIG 1 5.075 5.038 -0.051 0.00 0.00 +0.112 C BRANCH 52 53 ATOM 53 C LIG 1 6.004 6.189 -0.488 0.00 0.00 +0.171 C BRANCH 53 54 ATOM 54 O LIG 1 6.475 5.971 -1.814 0.00 0.00 -0.394 OA ATOM 55 H LIG 1 7.175 6.630 -1.967 0.00 0.00 +0.209 HD ENDBRANCH 53 54 ENDBRANCH 52 53 ENDBRANCH 47 52 ENDBRANCH 46 47 ENDBRANCH 45 46 ENDBRANCH 42 45 ENDBRANCH 40 41 ENDBRANCH 37 40 ENDBRANCH 29 37 ENDBRANCH 26 29 ENDBRANCH 1 25 BRANCH 1 56 ATOM 56 C LIG 1 -2.966 -4.352 0.038 0.00 0.00 +0.087 C BRANCH 56 60 ATOM 57 C LIG 1 -6.435 -4.366 -0.934 0.00 0.00 +0.156 A ATOM 58 S LIG 1 -6.539 -6.050 -0.629 0.00 0.00 -0.061 S ATOM 59 C LIG 1 -4.898 -6.055 -0.134 0.00 0.00 +0.071 A ATOM 60 C LIG 1 -4.381 -4.775 -0.213 0.00 0.00 +0.053 A ATOM 61 N LIG 1 -5.267 -3.825 -0.683 0.00 0.00 -0.230 NA BRANCH 57 62 ATOM 62 N LIG 1 -7.485 -3.665 -1.395 0.00 0.00 -0.338 N ATOM 63 H LIG 1 -7.418 -2.666 -1.228 0.00 0.00 +0.144 HD ATOM 64 H LIG 1 -8.405 -4.014 -1.128 0.00 0.00 +0.144 HD ENDBRANCH 57 62 ENDBRANCH 56 60 ENDBRANCH 1 56 TORSDOF 27