REMARK Name = BDB055692 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.413 -1.321 0.394 0.00 0.00 -0.314 N ATOM 2 H LIG 1 -0.595 -2.084 -0.251 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 0.777 -0.709 0.139 0.00 0.00 +0.217 C ATOM 4 O LIG 1 1.491 -1.176 -0.751 0.00 0.00 -0.275 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 1.216 0.473 0.999 0.00 0.00 +0.090 C ATOM 6 C LIG 1 2.338 1.286 0.330 0.00 0.00 +0.035 C ATOM 7 C LIG 1 3.725 0.629 0.425 0.00 0.00 +0.091 C ATOM 8 C LIG 1 3.847 -0.298 1.654 0.00 0.00 +0.101 C ATOM 9 N LIG 1 3.009 0.146 2.775 0.00 0.00 -0.314 NA ATOM 10 H LIG 1 3.212 1.125 2.976 0.00 0.00 +0.122 HD ATOM 11 C LIG 1 1.592 -0.004 2.416 0.00 0.00 +0.093 C BRANCH 7 12 ATOM 12 N LIG 1 3.981 -0.152 -0.792 0.00 0.00 -0.186 NA ATOM 13 H LIG 1 3.225 -0.781 -1.108 0.00 0.00 +0.148 HD BRANCH 12 14 ATOM 14 S LIG 1 4.904 0.495 -2.025 0.00 0.00 +0.059 S ATOM 15 O LIG 1 4.710 -0.333 -3.194 0.00 0.00 -0.153 OA ATOM 16 O LIG 1 4.682 1.924 -2.056 0.00 0.00 -0.153 OA BRANCH 14 17 ATOM 17 C LIG 1 6.548 0.186 -1.429 0.00 0.00 +0.105 A ATOM 18 C LIG 1 7.356 1.248 -1.020 0.00 0.00 +0.029 A ATOM 19 C LIG 1 8.645 0.988 -0.550 0.00 0.00 +0.005 A ATOM 20 C LIG 1 9.132 -0.326 -0.501 0.00 0.00 -0.050 A ATOM 21 C LIG 1 10.506 -0.605 0.035 0.00 0.00 +0.044 C ATOM 22 C LIG 1 8.306 -1.382 -0.910 0.00 0.00 +0.005 A ATOM 23 C LIG 1 7.017 -1.129 -1.382 0.00 0.00 +0.029 A ENDBRANCH 14 17 ENDBRANCH 12 14 ENDBRANCH 7 12 ENDBRANCH 3 5 BRANCH 1 24 ATOM 24 C LIG 1 -1.538 -0.888 1.224 0.00 0.00 +0.120 C BRANCH 24 25 ATOM 25 C LIG 1 -2.795 -0.405 0.409 0.00 0.00 +0.043 C ATOM 26 C LIG 1 -3.209 -1.533 -0.541 0.00 0.00 +0.007 A ATOM 27 C LIG 1 -3.072 -1.371 -1.922 0.00 0.00 +0.133 A ATOM 28 C LIG 1 -3.411 -2.404 -2.803 0.00 0.00 +0.046 A ATOM 29 C LIG 1 -3.894 -3.616 -2.317 0.00 0.00 +0.004 A ATOM 30 C LIG 1 -4.034 -3.799 -0.946 0.00 0.00 +0.001 A ATOM 31 O LIG 1 -2.594 -0.235 -2.518 0.00 0.00 -0.455 OA ATOM 32 C LIG 1 -2.331 0.862 -1.740 0.00 0.00 +0.133 A ATOM 33 C LIG 1 -1.951 2.009 -2.445 0.00 0.00 +0.046 A ATOM 34 C LIG 1 -1.667 3.192 -1.768 0.00 0.00 +0.004 A ATOM 35 C LIG 1 -1.765 3.230 -0.383 0.00 0.00 +0.001 A ATOM 36 C LIG 1 -2.139 2.083 0.322 0.00 0.00 +0.008 A ATOM 37 C LIG 1 -3.691 -2.770 -0.066 0.00 0.00 +0.008 A ATOM 38 C LIG 1 -2.423 0.874 -0.347 0.00 0.00 +0.007 A BRANCH 25 39 ATOM 39 C LIG 1 -3.950 -0.109 1.430 0.00 0.00 +0.018 C BRANCH 39 40 ATOM 40 C LIG 1 -5.275 0.347 0.795 0.00 0.00 +0.003 C BRANCH 40 41 ATOM 41 C LIG 1 -6.310 0.691 1.873 0.00 0.00 +0.028 C BRANCH 41 42 ATOM 42 C LIG 1 -7.651 1.101 1.270 0.00 0.00 +0.159 C BRANCH 42 44 ATOM 43 C LIG 1 -9.471 0.303 0.004 0.00 0.00 +0.193 C ATOM 44 O LIG 1 -8.234 -0.027 0.621 0.00 0.00 -0.383 OA ENDBRANCH 42 44 ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 25 39 ENDBRANCH 24 25 ENDBRANCH 1 24 TORSDOF 11