REMARK Name = BDB054212 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.312 -1.156 1.409 0.00 0.00 -0.008 A ATOM 2 C LIG 1 -2.074 -1.158 0.689 0.00 0.00 +0.004 A ATOM 3 C LIG 1 -1.474 0.092 0.862 0.00 0.00 +0.052 A ATOM 4 C LIG 1 -0.233 0.402 0.274 0.00 0.00 +0.049 A ATOM 5 C LIG 1 0.403 -0.551 -0.540 0.00 0.00 +0.035 A ATOM 6 C LIG 1 -0.175 -1.806 -0.696 0.00 0.00 +0.024 A ATOM 7 N LIG 1 -2.329 0.838 1.651 0.00 0.00 -0.337 N ATOM 8 C LIG 1 -1.404 -2.119 -0.095 0.00 0.00 +0.012 A ATOM 9 C LIG 1 -3.421 0.090 1.998 0.00 0.00 +0.092 A ENDROOT BRANCH 5 10 ATOM 10 N LIG 1 1.642 -0.165 -1.103 0.00 0.00 -0.297 N ATOM 11 H LIG 1 1.980 0.729 -0.780 0.00 0.00 +0.154 HD BRANCH 10 12 ATOM 12 C LIG 1 2.367 -0.670 -2.153 0.00 0.00 +0.135 C ATOM 13 S LIG 1 1.901 -1.739 -3.348 0.00 0.00 -0.019 S BRANCH 12 14 ATOM 14 N LIG 1 3.652 -0.199 -2.243 0.00 0.00 -0.326 N ATOM 15 H LIG 1 4.176 -0.615 -3.006 0.00 0.00 +0.148 HD BRANCH 14 16 ATOM 16 C LIG 1 4.391 0.585 -1.259 0.00 0.00 +0.108 C BRANCH 16 17 ATOM 17 C LIG 1 5.863 0.750 -1.638 0.00 0.00 +0.056 C BRANCH 17 18 ATOM 18 C LIG 1 6.619 1.555 -0.631 0.00 0.00 -0.021 A ATOM 19 C LIG 1 7.140 1.090 0.620 0.00 0.00 +0.003 A ATOM 20 C LIG 1 7.769 2.171 1.238 0.00 0.00 +0.047 A ATOM 21 C LIG 1 8.391 2.072 2.489 0.00 0.00 +0.026 A ATOM 22 C LIG 1 8.369 0.829 3.127 0.00 0.00 +0.002 A ATOM 23 C LIG 1 7.749 -0.270 2.536 0.00 0.00 +0.001 A ATOM 24 N LIG 1 7.641 3.250 0.396 0.00 0.00 -0.360 N ATOM 25 H LIG 1 8.010 4.171 0.586 0.00 0.00 +0.165 HD ATOM 26 C LIG 1 7.133 -0.153 1.285 0.00 0.00 +0.010 A ATOM 27 C LIG 1 6.949 2.893 -0.730 0.00 0.00 +0.087 A ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 12 14 ENDBRANCH 10 12 ENDBRANCH 5 10 BRANCH 1 28 ATOM 28 C LIG 1 -4.296 -2.286 1.512 0.00 0.00 +0.121 C BRANCH 28 33 ATOM 29 C LIG 1 -5.782 -5.261 -1.709 0.00 0.00 +0.105 C ATOM 30 N LIG 1 -5.610 -4.201 -0.723 0.00 0.00 -0.303 NA ATOM 31 C LIG 1 -5.236 -2.924 -1.365 0.00 0.00 +0.099 C ATOM 32 C LIG 1 -5.537 -1.666 -0.507 0.00 0.00 +0.100 C ATOM 33 N LIG 1 -5.604 -1.894 0.952 0.00 0.00 -0.296 NA ATOM 34 C LIG 1 -6.611 -2.947 1.217 0.00 0.00 +0.100 C ATOM 35 C LIG 1 -6.805 -4.021 0.110 0.00 0.00 +0.099 C ENDBRANCH 28 33 ENDBRANCH 1 28 BRANCH 7 36 ATOM 36 C LIG 1 -2.113 2.208 2.086 0.00 0.00 +0.217 C BRANCH 36 37 ATOM 37 C LIG 1 -2.527 3.205 1.022 0.00 0.00 +0.233 C ATOM 38 N LIG 1 -1.484 3.779 0.332 0.00 0.00 -0.303 N ATOM 39 H LIG 1 -0.531 3.465 0.480 0.00 0.00 +0.149 HD ATOM 40 O LIG 1 -3.699 3.487 0.788 0.00 0.00 -0.274 OA BRANCH 38 41 ATOM 41 C LIG 1 -1.719 4.625 -0.828 0.00 0.00 +0.224 C BRANCH 41 42 ATOM 42 C LIG 1 -0.423 4.762 -1.604 0.00 0.00 +0.322 C ATOM 43 O LIG 1 0.645 4.242 -1.310 0.00 0.00 -0.249 OA BRANCH 42 44 ATOM 44 O LIG 1 -0.540 5.540 -2.695 0.00 0.00 -0.480 OA ATOM 45 H LIG 1 0.348 5.531 -3.109 0.00 0.00 +0.295 HD ENDBRANCH 42 44 ENDBRANCH 41 42 ENDBRANCH 38 41 ENDBRANCH 36 37 ENDBRANCH 7 36 TORSDOF 13