REMARK Name = BDB050311 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 S LIG 1 0.242 -0.602 1.625 0.00 0.00 -0.050 S ENDROOT BRANCH 1 6 ATOM 2 C LIG 1 4.962 1.861 2.457 0.00 0.00 +0.055 A ATOM 3 C LIG 1 5.304 0.729 1.721 0.00 0.00 +0.024 A ATOM 4 C LIG 1 4.304 -0.164 1.298 0.00 0.00 +0.002 A ATOM 5 C LIG 1 2.957 0.103 1.643 0.00 0.00 +0.085 A ATOM 6 C LIG 1 1.980 -0.813 1.211 0.00 0.00 +0.045 A ATOM 7 C LIG 1 2.326 -1.950 0.464 0.00 0.00 +0.018 A ATOM 8 C LIG 1 3.653 -2.193 0.129 0.00 0.00 +0.002 A ATOM 9 N LIG 1 2.641 1.207 2.360 0.00 0.00 -0.253 NA ATOM 10 C LIG 1 4.638 -1.303 0.545 0.00 0.00 +0.010 A ATOM 11 C LIG 1 3.623 2.059 2.737 0.00 0.00 +0.124 A BRANCH 2 14 ATOM 12 N LIG 1 7.213 2.421 3.196 0.00 0.00 -0.303 N ATOM 13 H LIG 1 7.474 1.445 3.098 0.00 0.00 +0.150 HD ATOM 14 C LIG 1 5.937 2.864 2.936 0.00 0.00 +0.246 C ATOM 15 O LIG 1 5.585 4.027 3.095 0.00 0.00 -0.270 OA BRANCH 12 16 ATOM 16 C LIG 1 8.188 3.270 3.852 0.00 0.00 +0.200 C BRANCH 16 18 ATOM 17 O LIG 1 9.879 4.948 3.542 0.00 0.00 -0.274 OA ATOM 18 C LIG 1 9.218 4.042 3.017 0.00 0.00 +0.231 C ATOM 19 N LIG 1 9.573 3.698 1.752 0.00 0.00 -0.304 N ATOM 20 H LIG 1 10.291 4.320 1.396 0.00 0.00 +0.149 HD BRANCH 19 21 ATOM 21 C LIG 1 8.943 2.812 0.789 0.00 0.00 +0.225 C BRANCH 21 22 ATOM 22 C LIG 1 9.283 1.341 1.018 0.00 0.00 +0.325 C ATOM 23 O LIG 1 9.076 0.731 2.062 0.00 0.00 -0.249 OA BRANCH 22 24 ATOM 24 O LIG 1 9.835 0.797 -0.099 0.00 0.00 -0.459 OA BRANCH 24 25 ATOM 25 C LIG 1 10.255 -0.563 0.066 0.00 0.00 +0.267 C BRANCH 25 26 ATOM 26 C LIG 1 10.995 -1.009 -1.169 0.00 0.00 -0.010 A ATOM 27 C LIG 1 10.705 -2.246 -1.762 0.00 0.00 +0.007 A ATOM 28 C LIG 1 11.420 -2.681 -2.881 0.00 0.00 +0.000 A ATOM 29 C LIG 1 12.435 -1.889 -3.413 0.00 0.00 +0.000 A ATOM 30 C LIG 1 12.737 -0.661 -2.828 0.00 0.00 +0.000 A ATOM 31 C LIG 1 12.024 -0.225 -1.710 0.00 0.00 +0.007 A ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 19 21 ENDBRANCH 16 18 ENDBRANCH 12 16 ENDBRANCH 2 14 ENDBRANCH 1 6 BRANCH 1 32 ATOM 32 S LIG 1 -0.327 0.904 0.345 0.00 0.00 -0.050 S BRANCH 32 33 ATOM 33 C LIG 1 -0.774 -0.016 -1.133 0.00 0.00 +0.045 A ATOM 34 C LIG 1 -2.045 -0.604 -1.270 0.00 0.00 +0.085 A ATOM 35 C LIG 1 -2.321 -1.283 -2.482 0.00 0.00 +0.002 A ATOM 36 C LIG 1 -3.582 -1.875 -2.652 0.00 0.00 +0.024 A ATOM 37 C LIG 1 -4.529 -1.804 -1.634 0.00 0.00 +0.055 A ATOM 38 C LIG 1 -4.189 -1.114 -0.487 0.00 0.00 +0.124 A ATOM 39 C LIG 1 -1.355 -1.362 -3.499 0.00 0.00 +0.010 A ATOM 40 C LIG 1 -0.107 -0.771 -3.337 0.00 0.00 +0.002 A ATOM 41 N LIG 1 -2.984 -0.529 -0.294 0.00 0.00 -0.253 NA ATOM 42 C LIG 1 0.183 -0.095 -2.158 0.00 0.00 +0.018 A BRANCH 37 43 ATOM 43 C LIG 1 -5.864 -2.410 -1.817 0.00 0.00 +0.246 C ATOM 44 N LIG 1 -6.481 -2.893 -0.686 0.00 0.00 -0.303 N ATOM 45 H LIG 1 -5.930 -3.071 0.148 0.00 0.00 +0.150 HD ATOM 46 O LIG 1 -6.356 -2.480 -2.937 0.00 0.00 -0.270 OA BRANCH 44 47 ATOM 47 C LIG 1 -7.742 -3.607 -0.785 0.00 0.00 +0.200 C BRANCH 47 48 ATOM 48 C LIG 1 -8.409 -3.613 0.585 0.00 0.00 +0.231 C ATOM 49 N LIG 1 -9.293 -2.618 0.886 0.00 0.00 -0.304 N ATOM 50 H LIG 1 -9.680 -2.653 1.827 0.00 0.00 +0.149 HD ATOM 51 O LIG 1 -8.088 -4.425 1.453 0.00 0.00 -0.274 OA BRANCH 49 52 ATOM 52 C LIG 1 -9.588 -1.437 0.085 0.00 0.00 +0.225 C BRANCH 52 53 ATOM 53 C LIG 1 -10.367 -0.417 0.903 0.00 0.00 +0.325 C ATOM 54 O LIG 1 -10.871 -0.650 1.996 0.00 0.00 -0.249 OA BRANCH 53 55 ATOM 55 O LIG 1 -10.418 0.766 0.236 0.00 0.00 -0.459 OA BRANCH 55 56 ATOM 56 C LIG 1 -11.172 1.805 0.873 0.00 0.00 +0.267 C BRANCH 56 57 ATOM 57 C LIG 1 -12.569 1.819 0.312 0.00 0.00 -0.010 A ATOM 58 C LIG 1 -13.633 1.266 1.037 0.00 0.00 +0.007 A ATOM 59 C LIG 1 -14.925 1.267 0.507 0.00 0.00 +0.000 A ATOM 60 C LIG 1 -15.162 1.808 -0.754 0.00 0.00 +0.000 A ATOM 61 C LIG 1 -14.109 2.348 -1.489 0.00 0.00 +0.000 A ATOM 62 C LIG 1 -12.818 2.356 -0.960 0.00 0.00 +0.007 A ENDBRANCH 56 57 ENDBRANCH 55 56 ENDBRANCH 53 55 ENDBRANCH 52 53 ENDBRANCH 49 52 ENDBRANCH 47 48 ENDBRANCH 44 47 ENDBRANCH 37 43 ENDBRANCH 32 33 ENDBRANCH 1 32 TORSDOF 19