REMARK Name = BDB020311 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.218 0.430 -1.877 0.00 0.00 +0.179 C ATOM 2 N LIG 1 2.253 -0.170 -0.991 0.00 0.00 -0.286 N ATOM 3 C LIG 1 3.353 0.629 -0.682 0.00 0.00 +0.233 C ATOM 4 O LIG 1 3.519 1.716 -1.253 0.00 0.00 -0.274 OA ATOM 5 C LIG 1 1.812 -1.326 -0.193 0.00 0.00 +0.127 C ATOM 6 C LIG 1 1.040 -2.362 -1.014 0.00 0.00 +0.130 C ATOM 7 N LIG 1 -0.049 -1.738 -1.750 0.00 0.00 -0.263 N ATOM 8 C LIG 1 -1.365 -2.166 -1.699 0.00 0.00 +0.408 C ATOM 9 O LIG 1 -2.265 -1.669 -2.368 0.00 0.00 -0.226 OA ATOM 10 C LIG 1 0.334 -0.612 -2.598 0.00 0.00 +0.143 C ENDROOT BRANCH 1 13 ATOM 11 N LIG 1 0.911 2.648 -0.881 0.00 0.00 -0.310 N ATOM 12 H LIG 1 1.846 2.807 -1.257 0.00 0.00 +0.149 HD ATOM 13 C LIG 1 0.338 1.406 -1.061 0.00 0.00 +0.235 C ATOM 14 O LIG 1 -0.737 1.093 -0.558 0.00 0.00 -0.274 OA BRANCH 11 15 ATOM 15 C LIG 1 0.229 3.732 -0.220 0.00 0.00 +0.139 C BRANCH 15 20 ATOM 16 C LIG 1 -2.808 4.773 -2.279 0.00 0.00 +0.125 A ATOM 17 C LIG 1 -2.301 5.874 -2.994 0.00 0.00 +0.008 A ATOM 18 C LIG 1 -0.963 6.257 -2.807 0.00 0.00 +0.009 A ATOM 19 C LIG 1 -0.140 5.572 -1.912 0.00 0.00 +0.006 A ATOM 20 C LIG 1 -0.645 4.494 -1.180 0.00 0.00 -0.027 A ATOM 21 C LIG 1 -1.977 4.095 -1.382 0.00 0.00 +0.051 A BRANCH 16 23 ATOM 22 C LIG 1 -4.649 3.319 -1.836 0.00 0.00 +0.277 C ATOM 23 O LIG 1 -4.111 4.433 -2.539 0.00 0.00 -0.495 OA ENDBRANCH 16 23 BRANCH 17 24 ATOM 24 C LIG 1 -3.157 6.641 -3.976 0.00 0.00 +0.117 C BRANCH 24 25 ATOM 25 N LIG 1 -3.332 5.910 -5.228 0.00 0.00 -0.326 NA ATOM 26 H LIG 1 -3.851 5.058 -5.004 0.00 0.00 +0.119 HD ATOM 27 H LIG 1 -2.418 5.591 -5.548 0.00 0.00 +0.119 HD ENDBRANCH 24 25 ENDBRANCH 17 24 ENDBRANCH 15 20 ENDBRANCH 11 15 ENDBRANCH 1 13 BRANCH 8 28 ATOM 28 O LIG 1 -1.536 -3.228 -0.811 0.00 0.00 -0.411 OA BRANCH 28 29 ATOM 29 C LIG 1 -2.804 -3.808 -0.652 0.00 0.00 +0.134 A ATOM 30 C LIG 1 -3.564 -4.241 -1.737 0.00 0.00 +0.051 A ATOM 31 C LIG 1 -4.806 -4.854 -1.517 0.00 0.00 -0.030 A ATOM 32 C LIG 1 -5.258 -5.026 -0.198 0.00 0.00 +0.005 A ATOM 33 C LIG 1 -4.475 -4.612 0.881 0.00 0.00 +0.004 A ATOM 34 C LIG 1 -3.239 -4.008 0.656 0.00 0.00 +0.046 A BRANCH 31 35 ATOM 35 C LIG 1 -5.664 -5.276 -2.682 0.00 0.00 +0.113 C BRANCH 35 36 ATOM 36 N LIG 1 -6.409 -4.146 -3.227 0.00 0.00 -0.326 NA ATOM 37 H LIG 1 -6.941 -3.716 -2.470 0.00 0.00 +0.119 HD ATOM 38 H LIG 1 -5.743 -3.428 -3.511 0.00 0.00 +0.119 HD ENDBRANCH 35 36 ENDBRANCH 31 35 ENDBRANCH 28 29 ENDBRANCH 8 28 BRANCH 3 39 ATOM 39 C LIG 1 4.347 0.187 0.432 0.00 0.00 +0.141 C BRANCH 39 40 ATOM 40 N LIG 1 4.270 1.136 1.575 0.00 0.00 -0.303 NA ATOM 41 H LIG 1 4.421 2.076 1.201 0.00 0.00 +0.123 HD BRANCH 40 42 ATOM 42 C LIG 1 2.998 1.105 2.311 0.00 0.00 +0.054 C ATOM 43 C LIG 1 2.931 2.330 3.248 0.00 0.00 +0.019 C ATOM 44 C LIG 1 2.010 2.135 4.463 0.00 0.00 +0.010 C ATOM 45 C LIG 1 0.838 1.182 4.192 0.00 0.00 -0.015 C ATOM 46 C LIG 1 -0.146 1.778 3.174 0.00 0.00 +0.091 C ATOM 47 N LIG 1 -1.365 1.001 3.385 0.00 0.00 -0.298 NA ATOM 48 C LIG 1 -1.498 0.814 4.830 0.00 0.00 +0.085 C ATOM 49 C LIG 1 -0.096 1.035 5.408 0.00 0.00 +0.023 C ATOM 50 C LIG 1 1.384 -0.209 3.759 0.00 0.00 +0.010 C ATOM 51 C LIG 1 2.787 -0.170 3.131 0.00 0.00 +0.019 C BRANCH 47 52 ATOM 52 C LIG 1 -2.522 1.639 2.752 0.00 0.00 +0.119 C BRANCH 52 53 ATOM 53 C LIG 1 -3.671 0.689 2.504 0.00 0.00 -0.033 A ATOM 54 C LIG 1 -4.678 0.501 3.462 0.00 0.00 +0.005 A ATOM 55 C LIG 1 -5.749 -0.357 3.206 0.00 0.00 +0.000 A ATOM 56 C LIG 1 -5.828 -1.032 1.988 0.00 0.00 +0.000 A ATOM 57 C LIG 1 -4.831 -0.856 1.030 0.00 0.00 +0.000 A ATOM 58 C LIG 1 -3.752 -0.011 1.292 0.00 0.00 +0.005 A ENDBRANCH 52 53 ENDBRANCH 47 52 ENDBRANCH 40 42 ENDBRANCH 39 40 BRANCH 39 59 ATOM 59 C LIG 1 5.787 0.234 -0.116 0.00 0.00 +0.028 C BRANCH 59 60 ATOM 60 C LIG 1 6.029 -0.844 -1.180 0.00 0.00 +0.003 C BRANCH 60 61 ATOM 61 C LIG 1 7.490 -0.852 -1.641 0.00 0.00 +0.017 C BRANCH 61 62 ATOM 62 C LIG 1 7.773 -1.951 -2.666 0.00 0.00 +0.105 C BRANCH 62 63 ATOM 63 N LIG 1 7.095 -1.624 -3.946 0.00 0.00 -0.195 NA ATOM 64 H LIG 1 7.468 -0.753 -4.332 0.00 0.00 +0.148 HD BRANCH 63 65 ATOM 65 S LIG 1 7.235 -2.833 -5.128 0.00 0.00 +0.027 S ATOM 66 O LIG 1 6.902 -4.101 -4.520 0.00 0.00 -0.158 OA ATOM 67 O LIG 1 8.504 -2.602 -5.778 0.00 0.00 -0.158 OA ATOM 68 C LIG 1 5.924 -2.372 -6.238 0.00 0.00 +0.214 C ENDBRANCH 63 65 ENDBRANCH 62 63 ENDBRANCH 61 62 ENDBRANCH 60 61 ENDBRANCH 59 60 ENDBRANCH 39 59 ENDBRANCH 3 39 TORSDOF 21