REMARK Name = BDB055043 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.845 0.436 1.444 0.00 0.00 -0.019 A ATOM 2 C LIG 1 1.342 -0.890 1.225 0.00 0.00 +0.003 A ATOM 3 C LIG 1 0.240 -1.765 1.248 0.00 0.00 +0.050 A ATOM 4 C LIG 1 0.411 -3.160 1.129 0.00 0.00 +0.026 A ATOM 5 C LIG 1 1.691 -3.682 0.947 0.00 0.00 +0.002 A ATOM 6 C LIG 1 2.785 -2.839 0.882 0.00 0.00 +0.001 A ATOM 7 N LIG 1 -0.908 -0.990 1.375 0.00 0.00 -0.333 N ATOM 8 C LIG 1 2.620 -1.458 1.019 0.00 0.00 +0.010 A ATOM 9 C LIG 1 -0.524 0.306 1.601 0.00 0.00 +0.091 A ENDROOT BRANCH 7 10 ATOM 10 C LIG 1 -2.291 -1.459 1.245 0.00 0.00 +0.110 C ATOM 11 C LIG 1 -2.857 -2.059 2.509 0.00 0.00 +0.003 A ATOM 12 C LIG 1 -4.191 -1.651 2.649 0.00 0.00 +0.034 A ATOM 13 C LIG 1 -4.998 -2.157 3.651 0.00 0.00 +0.023 A ATOM 14 C LIG 1 -4.441 -3.048 4.568 0.00 0.00 +0.002 A ATOM 15 C LIG 1 -3.096 -3.428 4.461 0.00 0.00 +0.000 A ATOM 16 N LIG 1 -4.632 -0.747 1.648 0.00 0.00 -0.323 N ATOM 17 H LIG 1 -5.254 -1.213 0.993 0.00 0.00 +0.148 HD ATOM 18 C LIG 1 -2.296 -2.939 3.424 0.00 0.00 +0.008 A ATOM 19 C LIG 1 -3.370 -0.326 1.028 0.00 0.00 +0.194 C ATOM 20 N LIG 1 -3.579 -0.238 -0.383 0.00 0.00 -0.254 N ATOM 21 C LIG 1 -2.985 -1.352 -1.093 0.00 0.00 +0.174 C ATOM 22 C LIG 1 -1.816 -0.835 -1.983 0.00 0.00 +0.252 C ATOM 23 O LIG 1 -0.788 -1.476 -2.177 0.00 0.00 -0.272 OA ATOM 24 N LIG 1 -2.126 0.365 -2.650 0.00 0.00 -0.277 N ATOM 25 C LIG 1 -1.159 0.935 -3.568 0.00 0.00 +0.134 C ATOM 26 C LIG 1 -3.527 0.882 -2.577 0.00 0.00 +0.193 C ATOM 27 S LIG 1 -4.675 -0.376 -3.349 0.00 0.00 -0.053 S ATOM 28 S LIG 1 -4.229 -2.066 -2.243 0.00 0.00 -0.055 S ATOM 29 C LIG 1 -3.840 0.956 -1.045 0.00 0.00 +0.256 C ATOM 30 O LIG 1 -4.222 1.962 -0.459 0.00 0.00 -0.272 OA ATOM 31 C LIG 1 -2.564 -2.348 -0.014 0.00 0.00 +0.084 C BRANCH 26 32 ATOM 32 C LIG 1 -3.758 2.254 -3.259 0.00 0.00 +0.203 C BRANCH 32 33 ATOM 33 O LIG 1 -5.129 2.648 -3.365 0.00 0.00 -0.391 OA ATOM 34 H LIG 1 -5.619 1.927 -3.801 0.00 0.00 +0.210 HD ENDBRANCH 32 33 ENDBRANCH 26 32 ENDBRANCH 7 10 BRANCH 1 35 ATOM 35 C LIG 1 1.526 1.788 1.545 0.00 0.00 +0.084 C BRANCH 35 41 ATOM 36 C LIG 1 3.253 1.487 -3.145 0.00 0.00 +0.134 C ATOM 37 N LIG 1 3.485 1.676 -1.724 0.00 0.00 -0.277 N ATOM 38 C LIG 1 4.726 2.340 -1.253 0.00 0.00 +0.193 C ATOM 39 C LIG 1 5.108 1.721 0.128 0.00 0.00 +0.254 C ATOM 40 N LIG 1 4.027 1.530 1.008 0.00 0.00 -0.279 N ATOM 41 C LIG 1 2.714 2.108 0.613 0.00 0.00 +0.174 C ATOM 42 S LIG 1 2.954 3.982 0.581 0.00 0.00 -0.054 S ATOM 43 C LIG 1 4.343 1.322 2.416 0.00 0.00 +0.134 C ATOM 44 O LIG 1 6.277 1.516 0.460 0.00 0.00 -0.272 OA ATOM 45 S LIG 1 4.358 4.143 -0.935 0.00 0.00 -0.053 S ATOM 46 C LIG 1 2.362 1.743 -0.876 0.00 0.00 +0.252 C ATOM 47 O LIG 1 1.212 1.677 -1.311 0.00 0.00 -0.272 OA BRANCH 38 48 ATOM 48 C LIG 1 5.939 2.206 -2.212 0.00 0.00 +0.203 C BRANCH 48 49 ATOM 49 O LIG 1 7.137 2.844 -1.760 0.00 0.00 -0.391 OA ATOM 50 H LIG 1 7.365 2.447 -0.892 0.00 0.00 +0.210 HD ENDBRANCH 48 49 ENDBRANCH 38 48 ENDBRANCH 35 41 ENDBRANCH 1 35 TORSDOF 7