REMARK Name = BDB037094 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.285 -1.395 -1.208 0.00 0.00 -0.181 N ATOM 2 H LIG 1 -0.567 -0.851 -0.393 0.00 0.00 +0.177 HD ATOM 3 C LIG 1 0.971 -2.004 -1.210 0.00 0.00 +0.267 C ATOM 4 O LIG 1 1.331 -2.782 -2.081 0.00 0.00 -0.268 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 1.888 -1.653 -0.075 0.00 0.00 +0.080 A ATOM 6 C LIG 1 1.569 -0.776 0.983 0.00 0.00 +0.133 A ATOM 7 C LIG 1 2.523 -0.542 1.985 0.00 0.00 +0.051 A ATOM 8 C LIG 1 3.792 -1.148 1.952 0.00 0.00 -0.023 A ATOM 9 C LIG 1 4.100 -2.013 0.900 0.00 0.00 +0.006 A ATOM 10 C LIG 1 3.158 -2.262 -0.099 0.00 0.00 +0.017 A BRANCH 6 11 ATOM 11 O LIG 1 0.326 -0.194 0.981 0.00 0.00 -0.494 OA ATOM 12 C LIG 1 0.013 0.729 2.020 0.00 0.00 +0.277 C ENDBRANCH 6 11 BRANCH 8 13 ATOM 13 C LIG 1 4.801 -0.870 3.041 0.00 0.00 +0.178 C BRANCH 13 14 ATOM 14 N LIG 1 5.239 0.520 3.024 0.00 0.00 -0.267 N ATOM 15 N LIG 1 4.674 1.419 3.860 0.00 0.00 -0.179 NA ATOM 16 C LIG 1 5.323 2.553 3.587 0.00 0.00 +0.134 A ATOM 17 C LIG 1 6.300 2.388 2.589 0.00 0.00 +0.041 A ATOM 18 C LIG 1 6.227 1.058 2.247 0.00 0.00 +0.108 A ENDBRANCH 13 14 ENDBRANCH 8 13 ENDBRANCH 3 5 BRANCH 1 19 ATOM 19 S LIG 1 -1.480 -1.714 -2.314 0.00 0.00 +0.078 S ATOM 20 O LIG 1 -1.972 -3.062 -2.121 0.00 0.00 -0.150 OA ATOM 21 O LIG 1 -1.034 -1.240 -3.608 0.00 0.00 -0.150 OA BRANCH 19 24 ATOM 22 C LIG 1 -4.411 1.095 -2.355 0.00 0.00 -0.046 A ATOM 23 C LIG 1 -3.377 0.229 -2.736 0.00 0.00 +0.036 A ATOM 24 C LIG 1 -2.790 -0.627 -1.794 0.00 0.00 +0.150 A ATOM 25 C LIG 1 -3.236 -0.628 -0.472 0.00 0.00 +0.147 A ATOM 26 C LIG 1 -4.248 0.252 -0.082 0.00 0.00 +0.048 A ATOM 27 C LIG 1 -4.835 1.105 -1.020 0.00 0.00 +0.007 A BRANCH 22 29 ATOM 28 C LIG 1 -4.342 3.380 -3.389 0.00 0.00 +0.009 C ATOM 29 C LIG 1 -5.036 2.027 -3.363 0.00 0.00 +0.032 C ENDBRANCH 22 29 BRANCH 25 30 ATOM 30 O LIG 1 -2.633 -1.408 0.476 0.00 0.00 -0.493 OA ATOM 31 C LIG 1 -3.481 -2.499 0.846 0.00 0.00 +0.277 C ENDBRANCH 25 30 ENDBRANCH 19 24 ENDBRANCH 1 19 TORSDOF 8