REMARK Name = BDB043394 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.199 -2.078 -0.029 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -0.963 -0.912 0.250 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -1.262 -1.463 -0.546 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 0.297 -1.117 0.767 0.00 0.00 +0.234 C ATOM 5 O LIG 1 0.673 -0.591 1.818 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -1.885 0.086 0.816 0.00 0.00 +0.102 C BRANCH 6 7 ATOM 7 C LIG 1 -2.790 0.651 -0.301 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 -4.081 -0.112 -0.667 0.00 0.00 -0.009 C ATOM 9 C LIG 1 -4.838 0.670 -1.758 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -6.132 -0.026 -2.170 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -5.880 -1.463 -2.611 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -5.134 -2.250 -1.539 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -3.838 -1.557 -1.123 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -2.612 -0.417 2.111 0.00 0.00 +0.136 C BRANCH 14 15 ATOM 15 O LIG 1 -1.760 -1.312 2.854 0.00 0.00 -0.390 OA ATOM 16 H LIG 1 -0.867 -0.904 2.860 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 -2.986 0.703 3.106 0.00 0.00 +0.053 C BRANCH 17 18 ATOM 18 C LIG 1 -4.283 1.479 2.821 0.00 0.00 +0.081 C BRANCH 18 20 ATOM 19 C LIG 1 -6.817 1.611 3.040 0.00 0.00 +0.009 C ATOM 20 C LIG 1 -5.550 0.865 3.492 0.00 0.00 +0.001 C ATOM 21 C LIG 1 -5.743 -0.633 3.248 0.00 0.00 +0.009 C ENDBRANCH 18 20 BRANCH 18 22 ATOM 22 N LIG 1 -4.131 2.838 3.398 0.00 0.00 -0.191 NA ATOM 23 H LIG 1 -3.905 2.907 4.392 0.00 0.00 +0.148 HD BRANCH 22 24 ATOM 24 S LIG 1 -3.504 4.097 2.493 0.00 0.00 +0.027 S ATOM 25 O LIG 1 -2.565 3.553 1.539 0.00 0.00 -0.158 OA ATOM 26 O LIG 1 -3.114 5.110 3.447 0.00 0.00 -0.158 OA ATOM 27 C LIG 1 -4.948 4.672 1.625 0.00 0.00 +0.214 C ENDBRANCH 22 24 ENDBRANCH 18 22 ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 6 14 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 28 ATOM 28 N LIG 1 2.571 -1.648 0.256 0.00 0.00 -0.302 N ATOM 29 H LIG 1 2.815 -1.634 1.241 0.00 0.00 +0.150 HD ATOM 30 C LIG 1 3.150 -0.668 -0.531 0.00 0.00 +0.234 C ATOM 31 O LIG 1 2.670 -0.321 -1.610 0.00 0.00 -0.274 OA BRANCH 30 32 ATOM 32 C LIG 1 4.406 -0.013 0.080 0.00 0.00 +0.166 C BRANCH 32 33 ATOM 33 N LIG 1 5.175 0.586 -1.000 0.00 0.00 -0.269 N ATOM 34 H LIG 1 4.768 1.359 -1.511 0.00 0.00 +0.153 HD ATOM 35 C LIG 1 6.028 -0.166 -1.748 0.00 0.00 +0.401 C ATOM 36 O LIG 1 6.379 -1.302 -1.471 0.00 0.00 -0.226 OA BRANCH 35 37 ATOM 37 O LIG 1 6.379 0.542 -2.843 0.00 0.00 -0.445 OA BRANCH 37 38 ATOM 38 C LIG 1 7.231 -0.040 -3.860 0.00 0.00 +0.107 C ATOM 39 C LIG 1 8.616 -0.388 -3.303 0.00 0.00 +0.055 C ATOM 40 C LIG 1 6.559 -1.249 -4.519 0.00 0.00 +0.055 C ATOM 41 C LIG 1 7.392 1.069 -4.911 0.00 0.00 +0.055 C ENDBRANCH 37 38 ENDBRANCH 35 37 ENDBRANCH 32 33 BRANCH 32 42 ATOM 42 C LIG 1 3.960 1.029 1.119 0.00 0.00 +0.067 C BRANCH 42 43 ATOM 43 C LIG 1 5.105 1.678 1.864 0.00 0.00 -0.045 A ATOM 44 C LIG 1 5.914 0.930 2.732 0.00 0.00 +0.004 A ATOM 45 C LIG 1 6.960 1.540 3.425 0.00 0.00 +0.000 A ATOM 46 C LIG 1 7.206 2.903 3.264 0.00 0.00 +0.000 A ATOM 47 C LIG 1 6.408 3.655 2.403 0.00 0.00 +0.000 A ATOM 48 C LIG 1 5.364 3.047 1.706 0.00 0.00 +0.004 A ENDBRANCH 42 43 ENDBRANCH 32 42 ENDBRANCH 30 32 ENDBRANCH 1 28 BRANCH 1 49 ATOM 49 C LIG 1 0.975 -3.529 0.411 0.00 0.00 +0.086 C BRANCH 49 50 ATOM 50 C LIG 1 -0.211 -4.146 -0.246 0.00 0.00 +0.038 A ATOM 51 N LIG 1 -0.185 -4.676 -1.513 0.00 0.00 -0.348 N ATOM 52 H LIG 1 0.615 -4.737 -2.128 0.00 0.00 +0.166 HD ATOM 53 C LIG 1 -1.446 -5.115 -1.802 0.00 0.00 +0.196 A ATOM 54 N LIG 1 -2.265 -4.920 -0.795 0.00 0.00 -0.244 NA ATOM 55 C LIG 1 -1.504 -4.351 0.193 0.00 0.00 +0.133 A ENDBRANCH 49 50 ENDBRANCH 1 49 TORSDOF 20