REMARK Name = BDB054211 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.231 -1.791 -0.031 0.00 0.00 -0.336 N ATOM 2 C LIG 1 -1.044 -0.648 -0.782 0.00 0.00 +0.052 A ATOM 3 C LIG 1 -2.261 -0.366 -1.405 0.00 0.00 +0.004 A ATOM 4 C LIG 1 -2.345 0.779 -2.224 0.00 0.00 +0.012 A ATOM 5 C LIG 1 -1.220 1.597 -2.396 0.00 0.00 +0.024 A ATOM 6 C LIG 1 -0.004 1.293 -1.783 0.00 0.00 +0.035 A ATOM 7 C LIG 1 -3.197 -1.378 -1.013 0.00 0.00 -0.008 A ATOM 8 C LIG 1 0.089 0.171 -0.950 0.00 0.00 +0.049 A ATOM 9 C LIG 1 -2.514 -2.244 -0.177 0.00 0.00 +0.092 A ENDROOT BRANCH 6 10 ATOM 10 N LIG 1 1.060 2.198 -1.987 0.00 0.00 -0.297 N ATOM 11 H LIG 1 0.790 3.127 -2.293 0.00 0.00 +0.154 HD BRANCH 10 12 ATOM 12 C LIG 1 2.392 2.104 -1.688 0.00 0.00 +0.135 C ATOM 13 S LIG 1 3.251 3.528 -1.520 0.00 0.00 -0.019 S BRANCH 12 14 ATOM 14 N LIG 1 2.911 0.846 -1.599 0.00 0.00 -0.326 N ATOM 15 H LIG 1 2.375 0.133 -2.076 0.00 0.00 +0.148 HD BRANCH 14 16 ATOM 16 C LIG 1 4.263 0.467 -1.196 0.00 0.00 +0.108 C BRANCH 16 17 ATOM 17 C LIG 1 4.398 0.389 0.328 0.00 0.00 +0.056 C BRANCH 17 18 ATOM 18 C LIG 1 5.757 -0.062 0.757 0.00 0.00 -0.021 A ATOM 19 C LIG 1 6.944 0.739 0.803 0.00 0.00 +0.003 A ATOM 20 C LIG 1 7.981 -0.076 1.258 0.00 0.00 +0.047 A ATOM 21 C LIG 1 9.292 0.387 1.422 0.00 0.00 +0.026 A ATOM 22 C LIG 1 9.550 1.724 1.109 0.00 0.00 +0.002 A ATOM 23 C LIG 1 8.537 2.563 0.653 0.00 0.00 +0.001 A ATOM 24 N LIG 1 7.445 -1.321 1.487 0.00 0.00 -0.360 N ATOM 25 H LIG 1 7.969 -2.115 1.828 0.00 0.00 +0.165 HD ATOM 26 C LIG 1 7.231 2.085 0.497 0.00 0.00 +0.010 A ATOM 27 C LIG 1 6.110 -1.327 1.183 0.00 0.00 +0.087 A ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 12 14 ENDBRANCH 10 12 ENDBRANCH 6 10 BRANCH 1 28 ATOM 28 C LIG 1 -0.213 -2.466 0.753 0.00 0.00 +0.242 C BRANCH 28 29 ATOM 29 C LIG 1 -0.053 -1.864 2.121 0.00 0.00 +0.327 C ATOM 30 O LIG 1 -0.711 -2.187 3.102 0.00 0.00 -0.249 OA BRANCH 29 32 ATOM 31 C LIG 1 1.127 -0.268 3.372 0.00 0.00 +0.280 C ATOM 32 O LIG 1 0.934 -0.923 2.118 0.00 0.00 -0.467 OA ENDBRANCH 29 32 ENDBRANCH 28 29 ENDBRANCH 1 28 BRANCH 7 33 ATOM 33 C LIG 1 -4.634 -1.487 -1.429 0.00 0.00 +0.121 C BRANCH 33 34 ATOM 34 N LIG 1 -5.522 -1.425 -0.255 0.00 0.00 -0.296 NA ATOM 35 C LIG 1 -6.908 -1.772 -0.632 0.00 0.00 +0.100 C ATOM 36 C LIG 1 -7.663 -0.675 -1.423 0.00 0.00 +0.099 C ATOM 37 N LIG 1 -7.640 0.669 -0.816 0.00 0.00 -0.303 NA ATOM 38 C LIG 1 -8.565 0.756 0.314 0.00 0.00 +0.105 C ATOM 39 C LIG 1 -6.263 1.012 -0.405 0.00 0.00 +0.099 C ATOM 40 C LIG 1 -5.525 -0.093 0.389 0.00 0.00 +0.100 C ENDBRANCH 33 34 ENDBRANCH 7 33 TORSDOF 11